Execution on n0154.lr6
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ePolyScat Version E3
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Authors: R. R. Lucchese, N. Sanna, A. P. P. Natalense, and F. A. Gianturco
https://epolyscat.droppages.com
Please cite the following two papers when reporting results obtained with this program
F. A. Gianturco, R. R. Lucchese, and N. Sanna, J. Chem. Phys. 100, 6464 (1994).
A. P. P. Natalense and R. R. Lucchese, J. Chem. Phys. 111, 5344 (1999).
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Starting at 2022-01-14 17:34:41.657 (GMT -0800)
Using 20 processors
Current git commit sha-1 836b26dfd5ffae0073e0f736b518bccf827345c3
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+ Start of Input Records
#
# input file for test13
#
# electron scattering from N2 molden SCF, DCS calculation
#
LMax 15 # maximum l to be used for wave functions
LMaxA 10 # set larger than default to accomodate LMaxK in second part of calculation
EMax 50.0 # EMax, maximum asymptotic energy in eV
EngForm # Energy formulas
0 0 # charge, formula type
FegeEng 13.0 # Energy correction (in eV) used in the fege potential
ScatContSym 'SG' # Scattering symmetry
LMaxK 4 # Maximum l in the K matirx
ScatEng 3.0 4.0 5.0 6.0
Convert '/global/home/users/rlucchese/Applications/ePolyScat/tests/test13.molden2012' 'molden'
GetBlms
ExpOrb
GetPot
FileName 'MatrixElements' 'test13se.dat' 'REWIND'
GrnType 1
ScatContSym 'SG' # Scattering symmetry
Scat
ScatContSym 'SU' # Scattering symmetry
Scat
ScatContSym 'PG' # Scattering symmetry
Scat
ScatContSym 'PU' # Scattering symmetry
Scat
ScatContSym 'DG' # Scattering symmetry
Scat
ScatContSym 'DU' # Scattering symmetry
Scat
ScatContSym 'FG' # Scattering symmetry
Scat
ScatContSym 'FU' # Scattering symmetry
Scat
ScatContSym 'GG' # Scattering symmetry
Scat
ScatContSym 'GU' # Scattering symmetry
Scat
ScatContSym 'A2G' # Scattering symmetry
Scat
ScatContSym 'A2U' # Scattering symmetry
Scat
ScatContSym 'B1G' # Scattering symmetry
Scat
ScatContSym 'B1U' # Scattering symmetry
Scat
ScatContSym 'B2G' # Scattering symmetry
Scat
ScatContSym 'B2U' # Scattering symmetry
Scat
FileName 'MatrixElements' 'test13loc.dat' 'REWIND'
LMaxK 10 # do higher partial wave with just the local potential
IterMax -1
ScatContSym 'SG' # Scattering symmetry
Scat
ScatContSym 'SU' # Scattering symmetry
Scat
ScatContSym 'PG' # Scattering symmetry
Scat
ScatContSym 'PU' # Scattering symmetry
Scat
ScatContSym 'DG' # Scattering symmetry
Scat
ScatContSym 'DU' # Scattering symmetry
Scat
ScatContSym 'FG' # Scattering symmetry
Scat
ScatContSym 'FU' # Scattering symmetry
Scat
ScatContSym 'GG' # Scattering symmetry
Scat
ScatContSym 'GU' # Scattering symmetry
Scat
ScatContSym 'A2G' # Scattering symmetry
Scat
ScatContSym 'A2U' # Scattering symmetry
Scat
ScatContSym 'B1G' # Scattering symmetry
Scat
ScatContSym 'B1U' # Scattering symmetry
Scat
ScatContSym 'B2G' # Scattering symmetry
Scat
ScatContSym 'B2U' # Scattering symmetry
Scat
MatrixElementsCollect 'test13loc.dat'
MatrixElementsCombine 'test13se.dat'
TotalCrossSection
EDCS
+ End of input reached
+ Data Record LMax - 15
+ Data Record LMaxA - 10
+ Data Record EMax - 50.0
+ Data Record EngForm - 0 0
+ Data Record FegeEng - 13.0
+ Data Record ScatContSym - 'SG'
+ Data Record LMaxK - 4
+ Data Record ScatEng - 3.0 4.0 5.0 6.0
+ Command Convert
+ '/global/home/users/rlucchese/Applications/ePolyScat/tests/test13.molden2012' 'molden'
----------------------------------------------------------------------
MoldenCnv - Molden (from Molpro and OpenMolcas) conversion program
----------------------------------------------------------------------
Expansion center is (in Angstroms) -
0.0000000000 0.0000000000 0.0000000000
Conversion using molden
Changing the conversion factor for Bohr to Angstroms
New Value is 0.5291772090000000
Convert from Angstroms to Bohr radii
Found 110 basis functions
Selecting orbitals
Number of orbitals selected is 7
Selecting 1 1 SymOrb = 1.1 Ene = -15.6842 Spin =Alpha Occup = 2.000000
Selecting 2 2 SymOrb = 1.5 Ene = -15.6806 Spin =Alpha Occup = 2.000000
Selecting 3 3 SymOrb = 2.1 Ene = -1.4752 Spin =Alpha Occup = 2.000000
Selecting 4 4 SymOrb = 2.5 Ene = -0.7786 Spin =Alpha Occup = 2.000000
Selecting 5 5 SymOrb = 3.1 Ene = -0.6350 Spin =Alpha Occup = 2.000000
Selecting 6 6 SymOrb = 1.3 Ene = -0.6161 Spin =Alpha Occup = 2.000000
Selecting 7 7 SymOrb = 1.2 Ene = -0.6161 Spin =Alpha Occup = 2.000000
Atoms found 2 Coordinates in Angstroms
Z = 7 ZS = 7 r = 0.0000000000 0.0000000000 -0.5470000000
Z = 7 ZS = 7 r = 0.0000000000 0.0000000000 0.5470000000
Maximum distance from expansion center is 0.5470000000
+ Command GetBlms
+
----------------------------------------------------------------------
GetPGroup - determine point group from geometry
----------------------------------------------------------------------
Found point group DAh
Reduce angular grid using nthd = 2 nphid = 4
Found point group for abelian subgroup D2h
Time Now = 0.0962 Delta time = 0.0962 End GetPGroup
List of unique axes
N Vector Z R
1 0.00000 0.00000 1.00000 7 0.54700 7 0.54700
List of corresponding x axes
N Vector
1 1.00000 0.00000 0.00000
Computed default value of LMaxA = 11
Use input value of LMaxA = 10
Determining angular grid in GetAxMax LMax = 15 LMaxA = 10 LMaxAb = 30
MMax = 3 MMaxAbFlag = 2
For axis 1 mvals:
0 1 2 3 4 5 6 7 8 9 10 3 3 3 3 3
On the double L grid used for products
For axis 1 mvals:
0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19
20 13 13 13 13 13 6 6 6 6 6
----------------------------------------------------------------------
SymGen - generate symmetry adapted functions
----------------------------------------------------------------------
Point group is DAh
LMax 15
The dimension of each irreducable representation is
SG ( 1) A2G ( 1) B1G ( 1) B2G ( 1) PG ( 2)
DG ( 2) FG ( 2) GG ( 2) SU ( 1) A2U ( 1)
B1U ( 1) B2U ( 1) PU ( 2) DU ( 2) FU ( 2)
GU ( 2)
Number of symmetry operations in the abelian subgroup (excluding E) = 7
The operations are -
12 22 32 2 3 21 31
Rep Component Sym Num Num Found Eigenvalues of abelian sub-group
SG 1 1 9 1 1 1 1 1 1 1
A2G 1 2 1 1 -1 -1 1 1 -1 -1
B1G 1 3 3 -1 1 -1 1 -1 1 -1
B2G 1 4 3 -1 -1 1 1 -1 -1 1
PG 1 5 8 -1 -1 1 1 -1 -1 1
PG 2 6 8 -1 1 -1 1 -1 1 -1
DG 1 7 9 1 -1 -1 1 1 -1 -1
DG 2 8 9 1 1 1 1 1 1 1
FG 1 9 8 -1 -1 1 1 -1 -1 1
FG 2 10 8 -1 1 -1 1 -1 1 -1
GG 1 11 7 1 -1 -1 1 1 -1 -1
GG 2 12 7 1 1 1 1 1 1 1
SU 1 13 8 1 -1 -1 -1 -1 1 1
A2U 1 14 0 1 1 1 -1 -1 -1 -1
B1U 1 15 3 -1 -1 1 -1 1 1 -1
B2U 1 16 3 -1 1 -1 -1 1 -1 1
PU 1 17 9 -1 -1 1 -1 1 1 -1
PU 2 18 9 -1 1 -1 -1 1 -1 1
DU 1 19 8 1 -1 -1 -1 -1 1 1
DU 2 20 8 1 1 1 -1 -1 -1 -1
FU 1 21 9 -1 -1 1 -1 1 1 -1
FU 2 22 9 -1 1 -1 -1 1 -1 1
GU 1 23 5 1 -1 -1 -1 -1 1 1
GU 2 24 5 1 1 1 -1 -1 -1 -1
Time Now = 0.3055 Delta time = 0.2093 End SymGen
Number of partial waves for each l in the full symmetry up to LMaxA
SG 1 0( 1) 1( 1) 2( 2) 3( 2) 4( 3) 5( 3) 6( 4) 7( 4) 8( 5) 9( 5)
10( 7)
A2G 1 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 0) 6( 0) 7( 0) 8( 0) 9( 0)
10( 1)
B1G 1 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 0) 6( 1) 7( 1) 8( 2) 9( 2)
10( 3)
B2G 1 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 0) 6( 1) 7( 1) 8( 2) 9( 2)
10( 3)
PG 1 0( 0) 1( 0) 2( 1) 3( 1) 4( 2) 5( 2) 6( 3) 7( 3) 8( 4) 9( 4)
10( 6)
PG 2 0( 0) 1( 0) 2( 1) 3( 1) 4( 2) 5( 2) 6( 3) 7( 3) 8( 4) 9( 4)
10( 6)
DG 1 0( 0) 1( 0) 2( 1) 3( 1) 4( 2) 5( 2) 6( 3) 7( 3) 8( 5) 9( 5)
10( 7)
DG 2 0( 0) 1( 0) 2( 1) 3( 1) 4( 2) 5( 2) 6( 3) 7( 3) 8( 5) 9( 5)
10( 7)
FG 1 0( 0) 1( 0) 2( 0) 3( 0) 4( 1) 5( 1) 6( 2) 7( 2) 8( 4) 9( 4)
10( 6)
FG 2 0( 0) 1( 0) 2( 0) 3( 0) 4( 1) 5( 1) 6( 2) 7( 2) 8( 4) 9( 4)
10( 6)
GG 1 0( 0) 1( 0) 2( 0) 3( 0) 4( 1) 5( 1) 6( 3) 7( 3) 8( 5) 9( 5)
10( 7)
GG 2 0( 0) 1( 0) 2( 0) 3( 0) 4( 1) 5( 1) 6( 3) 7( 3) 8( 5) 9( 5)
10( 7)
SU 1 0( 0) 1( 1) 2( 1) 3( 2) 4( 2) 5( 3) 6( 3) 7( 4) 8( 4) 9( 5)
10( 5)
A2U 1 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 0) 6( 0) 7( 0) 8( 0) 9( 0)
10( 0)
B1U 1 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 1) 6( 1) 7( 2) 8( 2) 9( 3)
10( 3)
B2U 1 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 1) 6( 1) 7( 2) 8( 2) 9( 3)
10( 3)
PU 1 0( 0) 1( 1) 2( 1) 3( 2) 4( 2) 5( 3) 6( 3) 7( 4) 8( 4) 9( 6)
10( 6)
PU 2 0( 0) 1( 1) 2( 1) 3( 2) 4( 2) 5( 3) 6( 3) 7( 4) 8( 4) 9( 6)
10( 6)
DU 1 0( 0) 1( 0) 2( 0) 3( 1) 4( 1) 5( 2) 6( 2) 7( 3) 8( 3) 9( 5)
10( 5)
DU 2 0( 0) 1( 0) 2( 0) 3( 1) 4( 1) 5( 2) 6( 2) 7( 3) 8( 3) 9( 5)
10( 5)
FU 1 0( 0) 1( 0) 2( 0) 3( 1) 4( 1) 5( 2) 6( 2) 7( 4) 8( 4) 9( 6)
10( 6)
FU 2 0( 0) 1( 0) 2( 0) 3( 1) 4( 1) 5( 2) 6( 2) 7( 4) 8( 4) 9( 6)
10( 6)
GU 1 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 1) 6( 1) 7( 3) 8( 3) 9( 5)
10( 5)
GU 2 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 1) 6( 1) 7( 3) 8( 3) 9( 5)
10( 5)
----------------------------------------------------------------------
SymGen - generate symmetry adapted functions
----------------------------------------------------------------------
Point group is D2h
LMax 30
The dimension of each irreducable representation is
AG ( 1) B1G ( 1) B2G ( 1) B3G ( 1) AU ( 1)
B1U ( 1) B2U ( 1) B3U ( 1)
Abelian axes
1 1.000000 0.000000 0.000000
2 0.000000 1.000000 0.000000
3 0.000000 0.000000 1.000000
Symmetry operation directions
1 0.000000 0.000000 1.000000 ang = 0 1 type = 0 axis = 3
2 0.000000 0.000000 1.000000 ang = 1 2 type = 2 axis = 3
3 1.000000 0.000000 0.000000 ang = 1 2 type = 2 axis = 1
4 0.000000 1.000000 0.000000 ang = 1 2 type = 2 axis = 2
5 0.000000 0.000000 1.000000 ang = 1 2 type = 3 axis = 3
6 0.000000 0.000000 1.000000 ang = 0 1 type = 1 axis = 3
7 1.000000 0.000000 0.000000 ang = 0 1 type = 1 axis = 1
8 0.000000 1.000000 0.000000 ang = 0 1 type = 1 axis = 2
irep = 1 sym =AG 1 eigs = 1 1 1 1 1 1 1 1
irep = 2 sym =B1G 1 eigs = 1 1 -1 -1 1 1 -1 -1
irep = 3 sym =B2G 1 eigs = 1 -1 -1 1 1 -1 -1 1
irep = 4 sym =B3G 1 eigs = 1 -1 1 -1 1 -1 1 -1
irep = 5 sym =AU 1 eigs = 1 1 1 1 -1 -1 -1 -1
irep = 6 sym =B1U 1 eigs = 1 1 -1 -1 -1 -1 1 1
irep = 7 sym =B2U 1 eigs = 1 -1 -1 1 -1 1 1 -1
irep = 8 sym =B3U 1 eigs = 1 -1 1 -1 -1 1 -1 1
Number of symmetry operations in the abelian subgroup (excluding E) = 7
The operations are -
2 3 4 5 6 7 8
Rep Component Sym Num Num Found Eigenvalues of abelian sub-group
AG 1 1 92 1 1 1 1 1 1 1
B1G 1 2 76 1 -1 -1 1 1 -1 -1
B2G 1 3 78 -1 -1 1 1 -1 -1 1
B3G 1 4 78 -1 1 -1 1 -1 1 -1
AU 1 5 69 1 1 1 -1 -1 -1 -1
B1U 1 6 84 1 -1 -1 -1 -1 1 1
B2U 1 7 82 -1 -1 1 -1 1 1 -1
B3U 1 8 82 -1 1 -1 -1 1 -1 1
Time Now = 0.3089 Delta time = 0.0034 End SymGen
+ Command ExpOrb
+
In GetRMax, RMaxEps = 0.10000000E-05 RMax = 9.6359860816 Angs
----------------------------------------------------------------------
GenGrid - Generate Radial Grid
----------------------------------------------------------------------
HFacGauss 10.00000
HFacWave 10.00000
GridFac 1
MinExpFac 300.00000
Maximum R in the grid (RMax) = 9.63599 Angs
Factors to determine step sizes in the various regions:
In regions controlled by Gaussians (HFacGauss) = 10.0
In regions controlled by the wave length (HFacWave) = 10.0
Factor used to control the minimum exponent at each center (MinExpFac) = 300.0
Maximum asymptotic kinetic energy (EMAx) = 50.00000 eV
Maximum step size (MaxStep) = 9.63599 Angs
Factor to increase grid by (GridFac) = 1
1 Center at = 0.00000 Angs Alpha Max = 0.10000E+01
2 Center at = 0.54700 Angs Alpha Max = 0.14700E+05
Generated Grid
irg nin ntot step Angs R end Angs
1 8 8 0.18998E-02 0.01520
2 8 16 0.26749E-02 0.03660
3 8 24 0.43054E-02 0.07104
4 8 32 0.57696E-02 0.11720
5 8 40 0.67259E-02 0.17101
6 8 48 0.68378E-02 0.22571
7 8 56 0.62927E-02 0.27605
8 8 64 0.61050E-02 0.32489
9 8 72 0.67380E-02 0.37879
10 8 80 0.77685E-02 0.44094
11 8 88 0.48305E-02 0.47958
12 8 96 0.30704E-02 0.50415
13 8 104 0.19517E-02 0.51976
14 8 112 0.12406E-02 0.52969
15 8 120 0.78856E-03 0.53599
16 8 128 0.54521E-03 0.54036
17 8 136 0.45672E-03 0.54401
18 8 144 0.37374E-03 0.54700
19 8 152 0.43646E-03 0.55049
20 8 160 0.46530E-03 0.55421
21 8 168 0.57358E-03 0.55880
22 8 176 0.87025E-03 0.56576
23 8 184 0.13836E-02 0.57683
24 8 192 0.21997E-02 0.59443
25 8 200 0.34972E-02 0.62241
26 8 208 0.55601E-02 0.66689
27 8 216 0.88398E-02 0.73761
28 8 224 0.14054E-01 0.85004
29 8 232 0.17629E-01 0.99108
30 8 240 0.20554E-01 1.15551
31 8 248 0.29077E-01 1.38812
32 8 256 0.41231E-01 1.71797
33 8 264 0.46626E-01 2.09097
34 8 272 0.51232E-01 2.50083
35 8 280 0.55135E-01 2.94191
36 8 288 0.58434E-01 3.40939
37 8 296 0.61228E-01 3.89921
38 8 304 0.63602E-01 4.40802
39 8 312 0.65632E-01 4.93308
40 8 320 0.67378E-01 5.47210
41 8 328 0.68888E-01 6.02321
42 8 336 0.70204E-01 6.58485
43 8 344 0.71357E-01 7.15571
44 8 352 0.72374E-01 7.73470
45 8 360 0.73275E-01 8.32090
46 8 368 0.74079E-01 8.91353
47 8 376 0.74798E-01 9.51191
48 8 384 0.15509E-01 9.63599
Time Now = 0.3198 Delta time = 0.0110 End GenGrid
----------------------------------------------------------------------
AngGCt - generate angular functions
----------------------------------------------------------------------
Maximum scattering l (lmax) = 15
Maximum scattering m (mmaxs) = 15
Maximum numerical integration l (lmaxi) = 30
Maximum numerical integration m (mmaxi) = 30
Maximum l to include in the asymptotic region (lmasym) = 10
Parameter used to determine the cutoff points (PCutRd) = 0.10000000E-07 au
Maximum E used to determine grid (in eV) = 50.00000
Print flag (iprnfg) = 0
lmasymtyts = 10
Actual value of lmasym found = 10
Number of regions of the same l expansion (NAngReg) = 8
Angular regions
1 L = 2 from ( 1) 0.00190 to ( 7) 0.01330
2 L = 4 from ( 8) 0.01520 to ( 15) 0.03392
3 L = 6 from ( 16) 0.03660 to ( 23) 0.06674
4 L = 7 from ( 24) 0.07104 to ( 31) 0.11143
5 L = 9 from ( 32) 0.11720 to ( 39) 0.16428
6 L = 10 from ( 40) 0.17101 to ( 47) 0.21887
7 L = 15 from ( 48) 0.22571 to ( 248) 1.38812
8 L = 10 from ( 249) 1.42935 to ( 384) 9.63599
There are 2 angular regions for computing spherical harmonics
1 lval = 10
2 lval = 15
Maximum number of processors is 47
Last grid points by processor WorkExp = 1.500
Proc id = -1 Last grid point = 1
Proc id = 0 Last grid point = 56
Proc id = 1 Last grid point = 64
Proc id = 2 Last grid point = 80
Proc id = 3 Last grid point = 96
Proc id = 4 Last grid point = 112
Proc id = 5 Last grid point = 128
Proc id = 6 Last grid point = 136
Proc id = 7 Last grid point = 152
Proc id = 8 Last grid point = 168
Proc id = 9 Last grid point = 184
Proc id = 10 Last grid point = 200
Proc id = 11 Last grid point = 208
Proc id = 12 Last grid point = 224
Proc id = 13 Last grid point = 240
Proc id = 14 Last grid point = 256
Proc id = 15 Last grid point = 280
Proc id = 16 Last grid point = 312
Proc id = 17 Last grid point = 336
Proc id = 18 Last grid point = 360
Proc id = 19 Last grid point = 384
Time Now = 0.3226 Delta time = 0.0027 End AngGCt
----------------------------------------------------------------------
RotOrb - Determine rotation of degenerate orbitals
----------------------------------------------------------------------
R of maximum density
1 Orig 1 Eng = -15.684200 SG 1 at max irg = 152 r = 0.55049
2 Orig 2 Eng = -15.680600 SU 1 at max irg = 152 r = 0.55049
3 Orig 3 Eng = -1.475200 SG 1 at max irg = 144 r = 0.54700
4 Orig 4 Eng = -0.778600 SU 1 at max irg = 232 r = 0.99108
5 Orig 5 Eng = -0.635000 SG 1 at max irg = 232 r = 0.99108
6 Orig 6 Eng = -0.616100 PU 1 at max irg = 208 r = 0.66689
7 Orig 7 Eng = -0.616100 PU 2 at max irg = 208 r = 0.66689
Rotation coefficients for orbital 1 grp = 1 SG 1
1 1.0000000000
Rotation coefficients for orbital 2 grp = 2 SU 1
1 1.0000000000
Rotation coefficients for orbital 3 grp = 3 SG 1
1 1.0000000000
Rotation coefficients for orbital 4 grp = 4 SU 1
1 1.0000000000
Rotation coefficients for orbital 5 grp = 5 SG 1
1 1.0000000000
Rotation coefficients for orbital 6 grp = 6 PU 1
1 1.0000000000 2 -0.0000000000
Rotation coefficients for orbital 7 grp = 6 PU 2
1 0.0000000000 2 1.0000000000
Number of orbital groups and degeneracis are 6
1 1 1 1 1 2
Number of orbital groups and number of electrons when fully occupied
6
2 2 2 2 2 4
Time Now = 0.3519 Delta time = 0.0294 End RotOrb
----------------------------------------------------------------------
ExpOrb - Single Center Expansion Program
----------------------------------------------------------------------
First orbital group to expand (mofr) = 1
Last orbital group to expand (moto) = 6
Orbital 1 of SG 1 symmetry normalization integral = 0.98788414
Orbital 2 of SU 1 symmetry normalization integral = 0.99051993
Orbital 3 of SG 1 symmetry normalization integral = 0.99928702
Orbital 4 of SU 1 symmetry normalization integral = 0.99958568
Orbital 5 of SG 1 symmetry normalization integral = 0.99994440
Orbital 6 of PU 1 symmetry normalization integral = 0.99999097
Time Now = 0.4547 Delta time = 0.1027 End ExpOrb
+ Command GetPot
+
----------------------------------------------------------------------
Den - Electron density construction program
----------------------------------------------------------------------
Total density = 14.00000000
Time Now = 0.4570 Delta time = 0.0023 End Den
----------------------------------------------------------------------
StPot - Compute the static potential from the density
----------------------------------------------------------------------
vasymp = 0.14000000E+02 facnorm = 0.10000000E+01
Time Now = 0.4626 Delta time = 0.0056 Electronic part
Time Now = 0.4629 Delta time = 0.0003 End StPot
+ Command FileName
+ 'MatrixElements' 'test13se.dat' 'REWIND'
Opening file test13se.dat at position REWIND
+ Data Record GrnType - 1
+ Data Record ScatContSym - 'SG'
+ Command Scat
+
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.30000000E+01 eV ( 0.11024798E+00 AU)
Time Now = 0.4678 Delta time = 0.0050 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = SG 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 4
Maximum number of iterations (itmax) = 15
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 9
Number of asymptotic solutions on the right (NAsymR) = 3
Number of asymptotic solutions on the left (NAsymL) = 3
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 3
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 14
Higest l included in the K matrix (lna) = 4
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 10
Number of partial waves in the homogeneous solution (npHomo) = 7
Time Now = 0.4722 Delta time = 0.0044 Energy independent setup
Compute solution for E = 3.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868769E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868769E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868768E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868767E-16
For potential 3
Number of asymptotic regions = 62
Final point in integration = 0.18302854E+03 Angstroms
Time Now = 0.9347 Delta time = 0.4625 End SolveHomo
Final T matrix
ROW 1
(-0.41623330E+00, 0.74261039E+00) (-0.64825354E-01, 0.11697946E+00)
(-0.32366826E-03, 0.18430564E-02)
ROW 2
(-0.64825354E-01, 0.11697947E+00) (-0.14872103E-01, 0.18470111E-01)
(-0.45987594E-02, 0.33810205E-03)
ROW 3
(-0.32366833E-03, 0.18430574E-02) (-0.45987595E-02, 0.33810195E-03)
(-0.58278314E-02, 0.62304568E-04)
eigenphases
-0.1060046E+01 -0.9774039E-02 -0.7135764E-03
eigenphase sum-0.107053E+01 scattering length= 3.89579
eps+pi 0.207106E+01 eps+2*pi 0.521265E+01
MaxIter = 8 c.s. = 12.14718365 rmsk= 0.00000004 Abs eps 0.10000000E-05 Rel eps 0.95325819E-05
Time Now = 4.8257 Delta time = 3.8910 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.40000000E+01 eV ( 0.14699730E+00 AU)
Time Now = 4.8291 Delta time = 0.0034 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = SG 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 4
Maximum number of iterations (itmax) = 15
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 9
Number of asymptotic solutions on the right (NAsymR) = 3
Number of asymptotic solutions on the left (NAsymL) = 3
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 3
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 14
Higest l included in the K matrix (lna) = 4
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 10
Number of partial waves in the homogeneous solution (npHomo) = 7
Time Now = 4.8334 Delta time = 0.0043 Energy independent setup
Compute solution for E = 4.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190456E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190455E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190452E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190448E-16
For potential 3
Number of asymptotic regions = 64
Final point in integration = 0.16629188E+03 Angstroms
Time Now = 5.3024 Delta time = 0.4691 End SolveHomo
Final T matrix
ROW 1
(-0.32852698E+00, 0.83028513E+00) (-0.66917990E-01, 0.16879795E+00)
(-0.34606208E-03, 0.32973084E-02)
ROW 2
(-0.66917991E-01, 0.16879795E+00) (-0.12890340E-01, 0.34340307E-01)
(-0.48614774E-02, 0.69912332E-03)
ROW 3
(-0.34606209E-03, 0.32973084E-02) (-0.48614774E-02, 0.69912332E-03)
(-0.66970710E-02, 0.84833699E-04)
eigenphases
-0.1193998E+01 -0.8969788E-02 0.2988107E-02
eigenphase sum-0.119998E+01 scattering length= 4.74352
eps+pi 0.194161E+01 eps+2*pi 0.508321E+01
MaxIter = 8 c.s. = 10.35001399 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.77312059E-06
Time Now = 9.4020 Delta time = 4.0995 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.50000000E+01 eV ( 0.18374663E+00 AU)
Time Now = 9.4057 Delta time = 0.0037 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = SG 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 4
Maximum number of iterations (itmax) = 15
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 9
Number of asymptotic solutions on the right (NAsymR) = 3
Number of asymptotic solutions on the left (NAsymL) = 3
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 3
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 14
Higest l included in the K matrix (lna) = 4
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 10
Number of partial waves in the homogeneous solution (npHomo) = 7
Time Now = 9.4102 Delta time = 0.0045 Energy independent setup
Compute solution for E = 5.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804250E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804250E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804249E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804248E-16
For potential 3
Number of asymptotic regions = 66
Final point in integration = 0.15437121E+03 Angstroms
Time Now = 9.8811 Delta time = 0.4709 End SolveHomo
Final T matrix
ROW 1
(-0.23998874E+00, 0.87528341E+00) (-0.61140798E-01, 0.21863950E+00)
(-0.27260899E-03, 0.51245785E-02)
ROW 2
(-0.61140798E-01, 0.21863950E+00) (-0.10399249E-01, 0.54661418E-01)
(-0.47224032E-02, 0.12917696E-02)
ROW 3
(-0.27260899E-03, 0.51245785E-02) (-0.47224032E-02, 0.12917696E-02)
(-0.73440629E-02, 0.11043507E-03)
eigenphases
-0.1302897E+01 -0.8825770E-02 0.6356979E-02
eigenphase sum-0.130537E+01 scattering length= 6.06813
eps+pi 0.183623E+01 eps+2*pi 0.497782E+01
MaxIter = 8 c.s. = 8.90571129 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.25198197E-06
Time Now = 13.9883 Delta time = 4.1072 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.60000000E+01 eV ( 0.22049596E+00 AU)
Time Now = 13.9917 Delta time = 0.0034 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = SG 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 4
Maximum number of iterations (itmax) = 15
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 9
Number of asymptotic solutions on the right (NAsymR) = 3
Number of asymptotic solutions on the left (NAsymL) = 3
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 3
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 14
Higest l included in the K matrix (lna) = 4
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 10
Number of partial waves in the homogeneous solution (npHomo) = 7
Time Now = 13.9960 Delta time = 0.0043 Energy independent setup
Compute solution for E = 6.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703696E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703694E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703691E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703685E-16
For potential 3
Number of asymptotic regions = 68
Final point in integration = 0.14526844E+03 Angstroms
Time Now = 14.4676 Delta time = 0.4716 End SolveHomo
Final T matrix
ROW 1
(-0.15871988E+00, 0.89061842E+00) (-0.48901390E-01, 0.26416145E+00)
(-0.92351760E-04, 0.72539872E-02)
ROW 2
(-0.48901391E-01, 0.26416145E+00) (-0.82492007E-02, 0.78411634E-01)
(-0.42332328E-02, 0.21581240E-02)
ROW 3
(-0.92351763E-04, 0.72539872E-02) (-0.42332328E-02, 0.21581240E-02)
(-0.77484153E-02, 0.14277948E-03)
eigenphases
-0.1393903E+01 -0.8818241E-02 0.7326338E-02
eigenphase sum-0.139540E+01 scattering length= 8.49701
eps+pi 0.174620E+01 eps+2*pi 0.488779E+01
MaxIter = 8 c.s. = 7.73355826 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.16286656E-06
Time Now = 18.5688 Delta time = 4.1012 End ScatStab
+ Data Record ScatContSym - 'SU'
+ Command Scat
+
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.30000000E+01 eV ( 0.11024798E+00 AU)
Time Now = 18.5723 Delta time = 0.0034 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = SU 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 4
Maximum number of iterations (itmax) = 15
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 8
Number of asymptotic solutions on the right (NAsymR) = 2
Number of asymptotic solutions on the left (NAsymL) = 2
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 2
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 5
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 15
Higest l included in the K matrix (lna) = 3
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 10
Number of partial waves in the homogeneous solution (npHomo) = 5
Time Now = 18.5765 Delta time = 0.0043 Energy independent setup
Compute solution for E = 3.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868769E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868769E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868768E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868767E-16
For potential 3
Number of asymptotic regions = 62
Final point in integration = 0.18302854E+03 Angstroms
Time Now = 18.8944 Delta time = 0.3178 End SolveHomo
Final T matrix
ROW 1
(-0.33364452E+00, 0.12787901E+00) (-0.13401164E-01, 0.52632950E-02)
ROW 2
(-0.13401163E-01, 0.52632951E-02) (-0.87437173E-02, 0.29214003E-03)
eigenphases
-0.3660229E+00 -0.8192400E-02
eigenphase sum-0.374215E+00 scattering length= 0.83634
eps+pi 0.276738E+01 eps+2*pi 0.590897E+01
MaxIter = 7 c.s. = 2.04537803 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.40448286E-05
Time Now = 21.2304 Delta time = 2.3360 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.40000000E+01 eV ( 0.14699730E+00 AU)
Time Now = 21.2339 Delta time = 0.0035 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = SU 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 4
Maximum number of iterations (itmax) = 15
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 8
Number of asymptotic solutions on the right (NAsymR) = 2
Number of asymptotic solutions on the left (NAsymL) = 2
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 2
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 5
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 15
Higest l included in the K matrix (lna) = 3
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 10
Number of partial waves in the homogeneous solution (npHomo) = 5
Time Now = 21.2381 Delta time = 0.0042 Energy independent setup
Compute solution for E = 4.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190456E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190455E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190452E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190448E-16
For potential 3
Number of asymptotic regions = 64
Final point in integration = 0.16629188E+03 Angstroms
Time Now = 21.5569 Delta time = 0.3188 End SolveHomo
Final T matrix
ROW 1
(-0.40534741E+00, 0.20786424E+00) (-0.16585973E-01, 0.86627194E-02)
ROW 2
(-0.16585973E-01, 0.86627196E-02) (-0.81259537E-02, 0.42745787E-03)
eigenphases
-0.4738519E+00 -0.7435048E-02
eigenphase sum-0.481287E+00 scattering length= 0.96318
eps+pi 0.266031E+01 eps+2*pi 0.580190E+01
MaxIter = 7 c.s. = 2.49299547 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.42121919E-05
Time Now = 23.8944 Delta time = 2.3376 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.50000000E+01 eV ( 0.18374663E+00 AU)
Time Now = 23.8977 Delta time = 0.0033 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = SU 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 4
Maximum number of iterations (itmax) = 15
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 8
Number of asymptotic solutions on the right (NAsymR) = 2
Number of asymptotic solutions on the left (NAsymL) = 2
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 2
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 5
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 15
Higest l included in the K matrix (lna) = 3
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 10
Number of partial waves in the homogeneous solution (npHomo) = 5
Time Now = 23.9020 Delta time = 0.0042 Energy independent setup
Compute solution for E = 5.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804250E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804250E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804249E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804248E-16
For potential 3
Number of asymptotic regions = 66
Final point in integration = 0.15437121E+03 Angstroms
Time Now = 24.2223 Delta time = 0.3203 End SolveHomo
Final T matrix
ROW 1
(-0.45503156E+00, 0.29407821E+00) (-0.19496817E-01, 0.12738840E-01)
ROW 2
(-0.19496817E-01, 0.12738840E-01) (-0.57824660E-02, 0.58972979E-03)
eigenphases
-0.5737654E+00 -0.4938131E-02
eigenphase sum-0.578704E+00 scattering length= 1.07770
eps+pi 0.256289E+01 eps+2*pi 0.570448E+01
MaxIter = 7 c.s. = 2.82147071 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.15990283E-05
Time Now = 26.5607 Delta time = 2.3384 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.60000000E+01 eV ( 0.22049596E+00 AU)
Time Now = 26.5643 Delta time = 0.0036 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = SU 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 4
Maximum number of iterations (itmax) = 15
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 8
Number of asymptotic solutions on the right (NAsymR) = 2
Number of asymptotic solutions on the left (NAsymL) = 2
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 2
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 5
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 15
Higest l included in the K matrix (lna) = 3
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 10
Number of partial waves in the homogeneous solution (npHomo) = 5
Time Now = 26.5685 Delta time = 0.0042 Energy independent setup
Compute solution for E = 6.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703696E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703694E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703691E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703685E-16
For potential 3
Number of asymptotic regions = 68
Final point in integration = 0.14526844E+03 Angstroms
Time Now = 26.8880 Delta time = 0.3195 End SolveHomo
Final T matrix
ROW 1
(-0.48493968E+00, 0.38149784E+00) (-0.22089485E-01, 0.17396548E-01)
ROW 2
(-0.22089485E-01, 0.17396548E-01) (-0.14825121E-02, 0.80872024E-03)
eigenphases
-0.6665739E+00 -0.4753413E-03
eigenphase sum-0.667049E+00 scattering length= 1.18581
eps+pi 0.247454E+01 eps+2*pi 0.561614E+01
MaxIter = 7 c.s. = 3.05053285 rmsk= 0.00000001 Abs eps 0.10000000E-05 Rel eps 0.12923332E-05
Time Now = 29.2243 Delta time = 2.3363 End ScatStab
+ Data Record ScatContSym - 'PG'
+ Command Scat
+
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.30000000E+01 eV ( 0.11024798E+00 AU)
Time Now = 29.2278 Delta time = 0.0035 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = PG 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 4
Maximum number of iterations (itmax) = 15
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 8
Number of asymptotic solutions on the right (NAsymR) = 2
Number of asymptotic solutions on the left (NAsymL) = 2
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 2
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 6
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 14
Higest l included in the K matrix (lna) = 4
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 10
Number of partial waves in the homogeneous solution (npHomo) = 6
Time Now = 29.2320 Delta time = 0.0043 Energy independent setup
Compute solution for E = 3.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868769E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868769E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868768E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868767E-16
For potential 3
Number of asymptotic regions = 62
Final point in integration = 0.18302854E+03 Angstroms
Time Now = 29.6274 Delta time = 0.3954 End SolveHomo
Final T matrix
ROW 1
( 0.31729514E+00, 0.11357601E+00) ( 0.51049170E-03, 0.17998015E-03)
ROW 2
( 0.51049170E-03, 0.17998015E-03) (-0.48033491E-02, 0.26639130E-04)
eigenphases
-0.4804264E-02 0.3437402E+00
eigenphase sum 0.338936E+00 scattering length= -0.75077
eps+pi 0.348053E+01 eps+2*pi 0.662212E+01
MaxIter = 7 c.s. = 1.81295675 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.17936423E-08
Time Now = 31.7482 Delta time = 2.1207 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.40000000E+01 eV ( 0.14699730E+00 AU)
Time Now = 31.7515 Delta time = 0.0033 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = PG 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 4
Maximum number of iterations (itmax) = 15
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 8
Number of asymptotic solutions on the right (NAsymR) = 2
Number of asymptotic solutions on the left (NAsymL) = 2
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 2
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 6
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 14
Higest l included in the K matrix (lna) = 4
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 10
Number of partial waves in the homogeneous solution (npHomo) = 6
Time Now = 31.7557 Delta time = 0.0042 Energy independent setup
Compute solution for E = 4.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190456E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190455E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190452E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190448E-16
For potential 3
Number of asymptotic regions = 64
Final point in integration = 0.16629188E+03 Angstroms
Time Now = 32.1507 Delta time = 0.3950 End SolveHomo
Final T matrix
ROW 1
( 0.76216553E-01, 0.99387595E+00) ( 0.13638127E-02, 0.16604474E-01)
ROW 2
( 0.13638127E-02, 0.16604474E-01) (-0.53773456E-02, 0.31100231E-03)
eigenphases
-0.5400288E-02 0.1494258E+01
eigenphase sum 0.148886E+01 scattering length= -22.45797
eps+pi 0.463045E+01 eps+2*pi 0.777204E+01
MaxIter = 7 c.s. = 11.89977870 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.14279251E-07
Time Now = 34.4807 Delta time = 2.3300 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.50000000E+01 eV ( 0.18374663E+00 AU)
Time Now = 34.4841 Delta time = 0.0035 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = PG 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 4
Maximum number of iterations (itmax) = 15
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 8
Number of asymptotic solutions on the right (NAsymR) = 2
Number of asymptotic solutions on the left (NAsymL) = 2
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 2
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 6
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 14
Higest l included in the K matrix (lna) = 4
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 10
Number of partial waves in the homogeneous solution (npHomo) = 6
Time Now = 34.4884 Delta time = 0.0043 Energy independent setup
Compute solution for E = 5.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804250E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804250E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804249E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804248E-16
For potential 3
Number of asymptotic regions = 66
Final point in integration = 0.15437121E+03 Angstroms
Time Now = 34.8880 Delta time = 0.3996 End SolveHomo
Final T matrix
ROW 1
(-0.49244330E+00, 0.58445289E+00) (-0.12262530E-01, 0.14727721E-01)
ROW 2
(-0.12262530E-01, 0.14727721E-01) (-0.61364948E-02, 0.41069986E-03)
eigenphases
-0.8706345E+00 -0.5827681E-02
eigenphase sum-0.876462E+00 scattering length= 1.98113
eps+pi 0.226513E+01 eps+2*pi 0.540672E+01
MaxIter = 7 c.s. = 5.60032407 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.10624632E-06
Time Now = 37.0107 Delta time = 2.1227 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.60000000E+01 eV ( 0.22049596E+00 AU)
Time Now = 37.0140 Delta time = 0.0033 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = PG 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 4
Maximum number of iterations (itmax) = 15
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 8
Number of asymptotic solutions on the right (NAsymR) = 2
Number of asymptotic solutions on the left (NAsymL) = 2
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 2
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 6
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 14
Higest l included in the K matrix (lna) = 4
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 10
Number of partial waves in the homogeneous solution (npHomo) = 6
Time Now = 37.0182 Delta time = 0.0042 Energy independent setup
Compute solution for E = 6.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703696E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703694E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703691E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703685E-16
For potential 3
Number of asymptotic regions = 68
Final point in integration = 0.14526844E+03 Angstroms
Time Now = 37.4164 Delta time = 0.3982 End SolveHomo
Final T matrix
ROW 1
(-0.49119574E+00, 0.40867732E+00) (-0.15043196E-01, 0.12671932E-01)
ROW 2
(-0.15043196E-01, 0.12671932E-01) (-0.65283971E-02, 0.43646057E-03)
eigenphases
-0.6939596E+00 -0.6062163E-02
eigenphase sum-0.700022E+00 scattering length= 1.26842
eps+pi 0.244157E+01 eps+2*pi 0.558316E+01
MaxIter = 6 c.s. = 3.26451280 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.77558714E-08
Time Now = 39.3309 Delta time = 1.9145 End ScatStab
+ Data Record ScatContSym - 'PU'
+ Command Scat
+
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.30000000E+01 eV ( 0.11024798E+00 AU)
Time Now = 39.3342 Delta time = 0.0033 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = PU 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 4
Maximum number of iterations (itmax) = 15
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 9
Number of asymptotic solutions on the right (NAsymR) = 2
Number of asymptotic solutions on the left (NAsymL) = 2
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 2
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 6
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 15
Higest l included in the K matrix (lna) = 3
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 10
Number of partial waves in the homogeneous solution (npHomo) = 6
Time Now = 39.3384 Delta time = 0.0042 Energy independent setup
Compute solution for E = 3.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868769E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868769E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868768E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868767E-16
For potential 3
Number of asymptotic regions = 62
Final point in integration = 0.18302854E+03 Angstroms
Time Now = 39.7354 Delta time = 0.3969 End SolveHomo
Final T matrix
ROW 1
(-0.18369893E+00, 0.35041435E-01) (-0.81050662E-02, 0.15927129E-02)
ROW 2
(-0.81050662E-02, 0.15927129E-02) (-0.58798141E-02, 0.10995343E-03)
eigenphases
-0.1885013E+00 -0.5511336E-02
eigenphase sum-0.194013E+00 scattering length= 0.41843
eps+pi 0.294758E+01 eps+2*pi 0.608917E+01
MaxIter = 7 c.s. = 0.56087449 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.21040304E-07
Time Now = 41.9173 Delta time = 2.1819 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.40000000E+01 eV ( 0.14699730E+00 AU)
Time Now = 41.9207 Delta time = 0.0034 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = PU 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 4
Maximum number of iterations (itmax) = 15
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 9
Number of asymptotic solutions on the right (NAsymR) = 2
Number of asymptotic solutions on the left (NAsymL) = 2
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 2
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 6
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 15
Higest l included in the K matrix (lna) = 3
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 10
Number of partial waves in the homogeneous solution (npHomo) = 6
Time Now = 41.9249 Delta time = 0.0042 Energy independent setup
Compute solution for E = 4.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190456E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190455E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190452E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190448E-16
For potential 3
Number of asymptotic regions = 64
Final point in integration = 0.16629188E+03 Angstroms
Time Now = 42.3225 Delta time = 0.3976 End SolveHomo
Final T matrix
ROW 1
(-0.24773627E+00, 0.65819578E-01) (-0.10310395E-01, 0.27901111E-02)
ROW 2
(-0.10310395E-01, 0.27901111E-02) (-0.49938622E-02, 0.14847044E-03)
eigenphases
-0.2596928E+00 -0.4556868E-02
eigenphase sum-0.264250E+00 scattering length= 0.49902
eps+pi 0.287734E+01 eps+2*pi 0.601894E+01
MaxIter = 7 c.s. = 0.78948573 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.14114021E-07
Time Now = 44.7186 Delta time = 2.3961 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.50000000E+01 eV ( 0.18374663E+00 AU)
Time Now = 44.7220 Delta time = 0.0033 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = PU 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 4
Maximum number of iterations (itmax) = 15
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 9
Number of asymptotic solutions on the right (NAsymR) = 2
Number of asymptotic solutions on the left (NAsymL) = 2
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 2
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 6
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 15
Higest l included in the K matrix (lna) = 3
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 10
Number of partial waves in the homogeneous solution (npHomo) = 6
Time Now = 44.7262 Delta time = 0.0042 Energy independent setup
Compute solution for E = 5.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804250E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804250E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804249E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804248E-16
For potential 3
Number of asymptotic regions = 66
Final point in integration = 0.15437121E+03 Angstroms
Time Now = 45.1257 Delta time = 0.3995 End SolveHomo
Final T matrix
ROW 1
(-0.30286604E+00, 0.10239563E+00) (-0.12801814E-01, 0.43606057E-02)
ROW 2
(-0.12801814E-01, 0.43606058E-02) (-0.27745405E-02, 0.20200527E-03)
eigenphases
-0.3260284E+00 -0.2229467E-02
eigenphase sum-0.328258E+00 scattering length= 0.56182
eps+pi 0.281333E+01 eps+2*pi 0.595493E+01
MaxIter = 7 c.s. = 0.98231748 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.10066694E-07
Time Now = 47.5213 Delta time = 2.3956 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.60000000E+01 eV ( 0.22049596E+00 AU)
Time Now = 47.5252 Delta time = 0.0039 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = PU 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 4
Maximum number of iterations (itmax) = 15
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 9
Number of asymptotic solutions on the right (NAsymR) = 2
Number of asymptotic solutions on the left (NAsymL) = 2
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 2
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 6
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 15
Higest l included in the K matrix (lna) = 3
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 10
Number of partial waves in the homogeneous solution (npHomo) = 6
Time Now = 47.5294 Delta time = 0.0042 Energy independent setup
Compute solution for E = 6.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703696E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703694E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703691E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703685E-16
For potential 3
Number of asymptotic regions = 68
Final point in integration = 0.14526844E+03 Angstroms
Time Now = 47.9294 Delta time = 0.4000 End SolveHomo
Final T matrix
ROW 1
(-0.34921802E+00, 0.14255991E+00) (-0.15592995E-01, 0.63376364E-02)
ROW 2
(-0.15592995E-01, 0.63376364E-02) ( 0.88167403E-03, 0.29691593E-03)
eigenphases
-0.3875745E+00 0.1574836E-02
eigenphase sum-0.386000E+00 scattering length= 0.61196
eps+pi 0.275559E+01 eps+2*pi 0.589719E+01
MaxIter = 7 c.s. = 1.13983923 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.75777983E-08
Time Now = 50.3262 Delta time = 2.3968 End ScatStab
+ Data Record ScatContSym - 'DG'
+ Command Scat
+
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.30000000E+01 eV ( 0.11024798E+00 AU)
Time Now = 50.3295 Delta time = 0.0033 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = DG 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 4
Maximum number of iterations (itmax) = 15
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 9
Number of asymptotic solutions on the right (NAsymR) = 2
Number of asymptotic solutions on the left (NAsymL) = 2
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 2
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 14
Higest l included in the K matrix (lna) = 4
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 10
Number of partial waves in the homogeneous solution (npHomo) = 7
Time Now = 50.3337 Delta time = 0.0042 Energy independent setup
Compute solution for E = 3.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868769E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868769E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868768E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868767E-16
For potential 3
Number of asymptotic regions = 62
Final point in integration = 0.18302854E+03 Angstroms
Time Now = 50.7925 Delta time = 0.4588 End SolveHomo
Final T matrix
ROW 1
( 0.41726635E-01, 0.17481524E-02) (-0.19944309E-02,-0.79237456E-04)
ROW 2
(-0.19944309E-02,-0.79237456E-04) (-0.20556729E-02, 0.10689339E-04)
eigenphases
-0.2146355E-02 0.4186621E-01
eigenphase sum 0.397198E-01 scattering length= -0.08463
eps+pi 0.318131E+01 eps+2*pi 0.632291E+01
MaxIter = 5 c.s. = 0.02803016 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.11551540E-09
Time Now = 52.1017 Delta time = 1.3092 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.40000000E+01 eV ( 0.14699730E+00 AU)
Time Now = 52.1050 Delta time = 0.0032 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = DG 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 4
Maximum number of iterations (itmax) = 15
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 9
Number of asymptotic solutions on the right (NAsymR) = 2
Number of asymptotic solutions on the left (NAsymL) = 2
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 2
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 14
Higest l included in the K matrix (lna) = 4
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 10
Number of partial waves in the homogeneous solution (npHomo) = 7
Time Now = 52.1092 Delta time = 0.0042 Energy independent setup
Compute solution for E = 4.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190456E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190455E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190452E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190448E-16
For potential 3
Number of asymptotic regions = 64
Final point in integration = 0.16629188E+03 Angstroms
Time Now = 52.5699 Delta time = 0.4607 End SolveHomo
Final T matrix
ROW 1
( 0.62633111E-01, 0.39410896E-02) (-0.16250689E-02,-0.98534808E-04)
ROW 2
(-0.16250689E-02,-0.98534809E-04) (-0.22186075E-02, 0.10866500E-04)
eigenphases
-0.2259326E-02 0.6283910E-01
eigenphase sum 0.605798E-01 scattering length= -0.11186
eps+pi 0.320217E+01 eps+2*pi 0.634377E+01
MaxIter = 5 c.s. = 0.04726316 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.21061928E-09
Time Now = 53.8808 Delta time = 1.3109 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.50000000E+01 eV ( 0.18374663E+00 AU)
Time Now = 53.8842 Delta time = 0.0033 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = DG 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 4
Maximum number of iterations (itmax) = 15
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 9
Number of asymptotic solutions on the right (NAsymR) = 2
Number of asymptotic solutions on the left (NAsymL) = 2
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 2
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 14
Higest l included in the K matrix (lna) = 4
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 10
Number of partial waves in the homogeneous solution (npHomo) = 7
Time Now = 53.8884 Delta time = 0.0042 Energy independent setup
Compute solution for E = 5.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804250E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804250E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804249E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804248E-16
For potential 3
Number of asymptotic regions = 66
Final point in integration = 0.15437121E+03 Angstroms
Time Now = 54.3532 Delta time = 0.4648 End SolveHomo
Final T matrix
ROW 1
( 0.87514864E-01, 0.77191917E-02) (-0.86515913E-03,-0.74326251E-04)
ROW 2
(-0.86515914E-03,-0.74326253E-04) (-0.22291149E-02, 0.98133382E-05)
eigenphases
-0.2237480E-02 0.8797645E-01
eigenphase sum 0.857390E-01 scattering length= -0.14178
eps+pi 0.322733E+01 eps+2*pi 0.636892E+01
MaxIter = 5 c.s. = 0.07397014 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.32810021E-09
Time Now = 55.6628 Delta time = 1.3096 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.60000000E+01 eV ( 0.22049596E+00 AU)
Time Now = 55.6660 Delta time = 0.0033 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = DG 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 4
Maximum number of iterations (itmax) = 15
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 9
Number of asymptotic solutions on the right (NAsymR) = 2
Number of asymptotic solutions on the left (NAsymL) = 2
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 2
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 14
Higest l included in the K matrix (lna) = 4
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 10
Number of partial waves in the homogeneous solution (npHomo) = 7
Time Now = 55.6702 Delta time = 0.0042 Energy independent setup
Compute solution for E = 6.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703696E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703694E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703691E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703685E-16
For potential 3
Number of asymptotic regions = 68
Final point in integration = 0.14526844E+03 Angstroms
Time Now = 56.1354 Delta time = 0.4652 End SolveHomo
Final T matrix
ROW 1
( 0.11547460E+00, 0.13517182E-01) ( 0.28843169E-03, 0.33180516E-04)
ROW 2
( 0.28843169E-03, 0.33180511E-04) (-0.20651173E-02, 0.92053134E-05)
eigenphases
-0.2065851E-02 0.1165273E+00
eigenphase sum 0.114461E+00 scattering length= -0.17312
eps+pi 0.325605E+01 eps+2*pi 0.639765E+01
MaxIter = 5 c.s. = 0.10789651 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.46255754E-09
Time Now = 57.4451 Delta time = 1.3097 End ScatStab
+ Data Record ScatContSym - 'DU'
+ Command Scat
+
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.30000000E+01 eV ( 0.11024798E+00 AU)
Time Now = 57.4484 Delta time = 0.0033 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = DU 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 4
Maximum number of iterations (itmax) = 15
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 8
Number of asymptotic solutions on the right (NAsymR) = 1
Number of asymptotic solutions on the left (NAsymL) = 1
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 1
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 5
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 15
Higest l included in the K matrix (lna) = 3
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 10
Number of partial waves in the homogeneous solution (npHomo) = 5
Time Now = 57.4526 Delta time = 0.0042 Energy independent setup
Compute solution for E = 3.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868769E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868769E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868768E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868767E-16
For potential 3
Number of asymptotic regions = 62
Final point in integration = 0.18302854E+03 Angstroms
Time Now = 57.7698 Delta time = 0.3171 End SolveHomo
Final T matrix
ROW 1
( 0.19542262E-02, 0.81654392E-05)
eigenphases
0.1954248E-02
eigenphase sum 0.195425E-02 scattering length= -0.00416
eps+pi 0.314355E+01 eps+2*pi 0.628514E+01
MaxIter = 4 c.s. = 0.00006095 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.28207875E-11
Time Now = 58.2958 Delta time = 0.5261 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.40000000E+01 eV ( 0.14699730E+00 AU)
Time Now = 58.2990 Delta time = 0.0032 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = DU 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 4
Maximum number of iterations (itmax) = 15
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 8
Number of asymptotic solutions on the right (NAsymR) = 1
Number of asymptotic solutions on the left (NAsymL) = 1
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 1
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 5
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 15
Higest l included in the K matrix (lna) = 3
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 10
Number of partial waves in the homogeneous solution (npHomo) = 5
Time Now = 58.3032 Delta time = 0.0042 Energy independent setup
Compute solution for E = 4.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190456E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190455E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190452E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190448E-16
For potential 3
Number of asymptotic regions = 64
Final point in integration = 0.16629188E+03 Angstroms
Time Now = 58.6202 Delta time = 0.3170 End SolveHomo
Final T matrix
ROW 1
( 0.38411282E-02, 0.20242775E-04)
eigenphases
0.3841208E-02
eigenphase sum 0.384121E-02 scattering length= -0.00708
eps+pi 0.314543E+01 eps+2*pi 0.628703E+01
MaxIter = 4 c.s. = 0.00017660 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.67428254E-11
Time Now = 59.1464 Delta time = 0.5262 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.50000000E+01 eV ( 0.18374663E+00 AU)
Time Now = 59.1496 Delta time = 0.0032 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = DU 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 4
Maximum number of iterations (itmax) = 15
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 8
Number of asymptotic solutions on the right (NAsymR) = 1
Number of asymptotic solutions on the left (NAsymL) = 1
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 1
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 5
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 15
Higest l included in the K matrix (lna) = 3
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 10
Number of partial waves in the homogeneous solution (npHomo) = 5
Time Now = 59.1538 Delta time = 0.0042 Energy independent setup
Compute solution for E = 5.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804250E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804250E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804249E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804248E-16
For potential 3
Number of asymptotic regions = 66
Final point in integration = 0.15437121E+03 Angstroms
Time Now = 59.4728 Delta time = 0.3190 End SolveHomo
Final T matrix
ROW 1
( 0.65841401E-02, 0.49699171E-04)
eigenphases
0.6584414E-02
eigenphase sum 0.658441E-02 scattering length= -0.01086
eps+pi 0.314818E+01 eps+2*pi 0.628977E+01
MaxIter = 4 c.s. = 0.00041513 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.12947366E-10
Time Now = 59.9990 Delta time = 0.5262 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.60000000E+01 eV ( 0.22049596E+00 AU)
Time Now = 60.0022 Delta time = 0.0032 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = DU 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 4
Maximum number of iterations (itmax) = 15
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 8
Number of asymptotic solutions on the right (NAsymR) = 1
Number of asymptotic solutions on the left (NAsymL) = 1
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 1
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 5
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 15
Higest l included in the K matrix (lna) = 3
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 10
Number of partial waves in the homogeneous solution (npHomo) = 5
Time Now = 60.0064 Delta time = 0.0042 Energy independent setup
Compute solution for E = 6.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703696E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703694E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703691E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703685E-16
For potential 3
Number of asymptotic regions = 68
Final point in integration = 0.14526844E+03 Angstroms
Time Now = 60.3254 Delta time = 0.3190 End SolveHomo
Final T matrix
ROW 1
( 0.10252517E-01, 0.11195534E-03)
eigenphases
0.1025338E-01
eigenphase sum 0.102534E-01 scattering length= -0.01544
eps+pi 0.315185E+01 eps+2*pi 0.629344E+01
MaxIter = 4 c.s. = 0.00083887 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.21666078E-10
Time Now = 60.8520 Delta time = 0.5266 End ScatStab
+ Data Record ScatContSym - 'FG'
+ Command Scat
+
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.30000000E+01 eV ( 0.11024798E+00 AU)
Time Now = 60.8552 Delta time = 0.0032 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = FG 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 4
Maximum number of iterations (itmax) = 15
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 8
Number of asymptotic solutions on the right (NAsymR) = 1
Number of asymptotic solutions on the left (NAsymL) = 1
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 1
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 6
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 14
Higest l included in the K matrix (lna) = 4
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 10
Number of partial waves in the homogeneous solution (npHomo) = 6
Time Now = 60.8594 Delta time = 0.0042 Energy independent setup
Compute solution for E = 3.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868769E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868769E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868768E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868767E-16
For potential 3
Number of asymptotic regions = 62
Final point in integration = 0.18302854E+03 Angstroms
Time Now = 61.2384 Delta time = 0.3790 End SolveHomo
Final T matrix
ROW 1
( 0.22820205E-02, 0.66613980E-05)
eigenphases
0.2282035E-02
eigenphase sum 0.228204E-02 scattering length= -0.00486
eps+pi 0.314387E+01 eps+2*pi 0.628547E+01
MaxIter = 4 c.s. = 0.00008311 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.39618163E-13
Time Now = 61.7509 Delta time = 0.5125 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.40000000E+01 eV ( 0.14699730E+00 AU)
Time Now = 61.7541 Delta time = 0.0032 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = FG 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 4
Maximum number of iterations (itmax) = 15
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 8
Number of asymptotic solutions on the right (NAsymR) = 1
Number of asymptotic solutions on the left (NAsymL) = 1
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 1
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 6
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 14
Higest l included in the K matrix (lna) = 4
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 10
Number of partial waves in the homogeneous solution (npHomo) = 6
Time Now = 61.7583 Delta time = 0.0042 Energy independent setup
Compute solution for E = 4.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190456E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190455E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190452E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190448E-16
For potential 3
Number of asymptotic regions = 64
Final point in integration = 0.16629188E+03 Angstroms
Time Now = 62.1377 Delta time = 0.3794 End SolveHomo
Final T matrix
ROW 1
( 0.27976537E-02, 0.96998293E-05)
eigenphases
0.2797679E-02
eigenphase sum 0.279768E-02 scattering length= -0.00516
eps+pi 0.314439E+01 eps+2*pi 0.628598E+01
MaxIter = 4 c.s. = 0.00009368 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.12107714E-12
Time Now = 62.6513 Delta time = 0.5136 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.50000000E+01 eV ( 0.18374663E+00 AU)
Time Now = 62.6545 Delta time = 0.0032 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = FG 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 4
Maximum number of iterations (itmax) = 15
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 8
Number of asymptotic solutions on the right (NAsymR) = 1
Number of asymptotic solutions on the left (NAsymL) = 1
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 1
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 6
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 14
Higest l included in the K matrix (lna) = 4
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 10
Number of partial waves in the homogeneous solution (npHomo) = 6
Time Now = 62.6587 Delta time = 0.0042 Energy independent setup
Compute solution for E = 5.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804250E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804250E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804249E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804248E-16
For potential 3
Number of asymptotic regions = 66
Final point in integration = 0.15437121E+03 Angstroms
Time Now = 63.0419 Delta time = 0.3831 End SolveHomo
Final T matrix
ROW 1
( 0.33559255E-02, 0.13517998E-04)
eigenphases
0.3355966E-02
eigenphase sum 0.335597E-02 scattering length= -0.00554
eps+pi 0.314495E+01 eps+2*pi 0.628654E+01
MaxIter = 4 c.s. = 0.00010784 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.28266624E-12
Time Now = 63.5553 Delta time = 0.5134 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.60000000E+01 eV ( 0.22049596E+00 AU)
Time Now = 63.5586 Delta time = 0.0033 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = FG 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 4
Maximum number of iterations (itmax) = 15
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 8
Number of asymptotic solutions on the right (NAsymR) = 1
Number of asymptotic solutions on the left (NAsymL) = 1
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 1
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 6
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 14
Higest l included in the K matrix (lna) = 4
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 10
Number of partial waves in the homogeneous solution (npHomo) = 6
Time Now = 63.5628 Delta time = 0.0042 Energy independent setup
Compute solution for E = 6.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703696E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703694E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703691E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703685E-16
For potential 3
Number of asymptotic regions = 68
Final point in integration = 0.14526844E+03 Angstroms
Time Now = 63.9450 Delta time = 0.3823 End SolveHomo
Final T matrix
ROW 1
( 0.39863112E-02, 0.18488153E-04)
eigenphases
0.3986374E-02
eigenphase sum 0.398637E-02 scattering length= -0.00600
eps+pi 0.314558E+01 eps+2*pi 0.628717E+01
MaxIter = 4 c.s. = 0.00012680 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.55767197E-12
Time Now = 64.4582 Delta time = 0.5131 End ScatStab
+ Data Record ScatContSym - 'FU'
+ Command Scat
+
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.30000000E+01 eV ( 0.11024798E+00 AU)
Time Now = 64.4617 Delta time = 0.0036 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = FU 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 4
Maximum number of iterations (itmax) = 15
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 9
Number of asymptotic solutions on the right (NAsymR) = 1
Number of asymptotic solutions on the left (NAsymL) = 1
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 1
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 6
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 15
Higest l included in the K matrix (lna) = 3
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 10
Number of partial waves in the homogeneous solution (npHomo) = 6
Time Now = 64.4662 Delta time = 0.0044 Energy independent setup
Compute solution for E = 3.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868769E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868769E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868768E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868767E-16
For potential 3
Number of asymptotic regions = 62
Final point in integration = 0.18302854E+03 Angstroms
Time Now = 64.8475 Delta time = 0.3813 End SolveHomo
Final T matrix
ROW 1
( 0.12314617E-01, 0.15320141E-03)
eigenphases
0.1231590E-01
eigenphase sum 0.123159E-01 scattering length= -0.02623
eps+pi 0.315391E+01 eps+2*pi 0.629550E+01
MaxIter = 4 c.s. = 0.00242059 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.16599763E-11
Time Now = 65.3777 Delta time = 0.5302 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.40000000E+01 eV ( 0.14699730E+00 AU)
Time Now = 65.3810 Delta time = 0.0033 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = FU 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 4
Maximum number of iterations (itmax) = 15
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 9
Number of asymptotic solutions on the right (NAsymR) = 1
Number of asymptotic solutions on the left (NAsymL) = 1
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 1
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 6
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 15
Higest l included in the K matrix (lna) = 3
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 10
Number of partial waves in the homogeneous solution (npHomo) = 6
Time Now = 65.3852 Delta time = 0.0043 Energy independent setup
Compute solution for E = 4.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190456E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190455E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190452E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190448E-16
For potential 3
Number of asymptotic regions = 64
Final point in integration = 0.16629188E+03 Angstroms
Time Now = 65.7657 Delta time = 0.3805 End SolveHomo
Final T matrix
ROW 1
( 0.14789087E-01, 0.22055219E-03)
eigenphases
0.1479130E-01
eigenphase sum 0.147913E-01 scattering length= -0.02728
eps+pi 0.315638E+01 eps+2*pi 0.629798E+01
MaxIter = 4 c.s. = 0.00261850 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.38749157E-11
Time Now = 66.2959 Delta time = 0.5302 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.50000000E+01 eV ( 0.18374663E+00 AU)
Time Now = 66.2991 Delta time = 0.0032 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = FU 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 4
Maximum number of iterations (itmax) = 15
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 9
Number of asymptotic solutions on the right (NAsymR) = 1
Number of asymptotic solutions on the left (NAsymL) = 1
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 1
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 6
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 15
Higest l included in the K matrix (lna) = 3
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 10
Number of partial waves in the homogeneous solution (npHomo) = 6
Time Now = 66.3033 Delta time = 0.0042 Energy independent setup
Compute solution for E = 5.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804250E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804250E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804249E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804248E-16
For potential 3
Number of asymptotic regions = 66
Final point in integration = 0.15437121E+03 Angstroms
Time Now = 66.6870 Delta time = 0.3837 End SolveHomo
Final T matrix
ROW 1
( 0.17450450E-01, 0.30652348E-03)
eigenphases
0.1745406E-01
eigenphase sum 0.174541E-01 scattering length= -0.02879
eps+pi 0.315905E+01 eps+2*pi 0.630064E+01
MaxIter = 4 c.s. = 0.00291682 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.72944722E-11
Time Now = 67.2178 Delta time = 0.5308 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.60000000E+01 eV ( 0.22049596E+00 AU)
Time Now = 67.2211 Delta time = 0.0033 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = FU 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 4
Maximum number of iterations (itmax) = 15
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 9
Number of asymptotic solutions on the right (NAsymR) = 1
Number of asymptotic solutions on the left (NAsymL) = 1
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 1
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 6
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 15
Higest l included in the K matrix (lna) = 3
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 10
Number of partial waves in the homogeneous solution (npHomo) = 6
Time Now = 67.2253 Delta time = 0.0042 Energy independent setup
Compute solution for E = 6.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703696E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703694E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703691E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703685E-16
For potential 3
Number of asymptotic regions = 68
Final point in integration = 0.14526844E+03 Angstroms
Time Now = 67.6092 Delta time = 0.3839 End SolveHomo
Final T matrix
ROW 1
( 0.20395394E-01, 0.41804605E-03)
eigenphases
0.2040113E-01
eigenphase sum 0.204011E-01 scattering length= -0.03073
eps+pi 0.316199E+01 eps+2*pi 0.630359E+01
MaxIter = 4 c.s. = 0.00332069 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.12000822E-10
Time Now = 68.1402 Delta time = 0.5310 End ScatStab
+ Data Record ScatContSym - 'GG'
+ Command Scat
+
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.30000000E+01 eV ( 0.11024798E+00 AU)
Time Now = 68.1435 Delta time = 0.0033 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = GG 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 4
Maximum number of iterations (itmax) = 15
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 7
Number of asymptotic solutions on the right (NAsymR) = 1
Number of asymptotic solutions on the left (NAsymL) = 1
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 1
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 10
Higest l included in the K matrix (lna) = 4
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 10
Number of partial waves in the homogeneous solution (npHomo) = 7
Time Now = 68.1477 Delta time = 0.0042 Energy independent setup
Compute solution for E = 3.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868769E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868769E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868768E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868767E-16
For potential 3
Number of asymptotic regions = 62
Final point in integration = 0.18302854E+03 Angstroms
Time Now = 68.5882 Delta time = 0.4405 End SolveHomo
Final T matrix
ROW 1
( 0.77450966E-02, 0.60521809E-04)
eigenphases
0.7745415E-02
eigenphase sum 0.774541E-02 scattering length= -0.01650
eps+pi 0.314934E+01 eps+2*pi 0.629093E+01
MaxIter = 4 c.s. = 0.00095740 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.32076046E-13
Time Now = 69.1051 Delta time = 0.5170 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.40000000E+01 eV ( 0.14699730E+00 AU)
Time Now = 69.1084 Delta time = 0.0032 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = GG 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 4
Maximum number of iterations (itmax) = 15
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 7
Number of asymptotic solutions on the right (NAsymR) = 1
Number of asymptotic solutions on the left (NAsymL) = 1
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 1
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 10
Higest l included in the K matrix (lna) = 4
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 10
Number of partial waves in the homogeneous solution (npHomo) = 7
Time Now = 69.1126 Delta time = 0.0042 Energy independent setup
Compute solution for E = 4.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190456E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190455E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190452E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190448E-16
For potential 3
Number of asymptotic regions = 64
Final point in integration = 0.16629188E+03 Angstroms
Time Now = 69.5550 Delta time = 0.4424 End SolveHomo
Final T matrix
ROW 1
( 0.89179033E-02, 0.80190461E-04)
eigenphases
0.8918388E-02
eigenphase sum 0.891839E-02 scattering length= -0.01645
eps+pi 0.315051E+01 eps+2*pi 0.629210E+01
MaxIter = 4 c.s. = 0.00095199 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.92774180E-13
Time Now = 70.0719 Delta time = 0.5169 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.50000000E+01 eV ( 0.18374663E+00 AU)
Time Now = 70.0751 Delta time = 0.0032 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = GG 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 4
Maximum number of iterations (itmax) = 15
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 7
Number of asymptotic solutions on the right (NAsymR) = 1
Number of asymptotic solutions on the left (NAsymL) = 1
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 1
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 10
Higest l included in the K matrix (lna) = 4
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 10
Number of partial waves in the homogeneous solution (npHomo) = 7
Time Now = 70.0793 Delta time = 0.0042 Energy independent setup
Compute solution for E = 5.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804250E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804250E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804249E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804248E-16
For potential 3
Number of asymptotic regions = 66
Final point in integration = 0.15437121E+03 Angstroms
Time Now = 70.5247 Delta time = 0.4453 End SolveHomo
Final T matrix
ROW 1
( 0.99729560E-02, 0.10022363E-03)
eigenphases
0.9973632E-02
eigenphase sum 0.997363E-02 scattering length= -0.01645
eps+pi 0.315157E+01 eps+2*pi 0.629316E+01
MaxIter = 4 c.s. = 0.00095248 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.20679421E-12
Time Now = 71.0432 Delta time = 0.5185 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.60000000E+01 eV ( 0.22049596E+00 AU)
Time Now = 71.0465 Delta time = 0.0033 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = GG 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 4
Maximum number of iterations (itmax) = 15
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 7
Number of asymptotic solutions on the right (NAsymR) = 1
Number of asymptotic solutions on the left (NAsymL) = 1
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 1
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 10
Higest l included in the K matrix (lna) = 4
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 10
Number of partial waves in the homogeneous solution (npHomo) = 7
Time Now = 71.0508 Delta time = 0.0043 Energy independent setup
Compute solution for E = 6.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703696E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703694E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703691E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703685E-16
For potential 3
Number of asymptotic regions = 68
Final point in integration = 0.14526844E+03 Angstroms
Time Now = 71.4964 Delta time = 0.4456 End SolveHomo
Final T matrix
ROW 1
( 0.10967050E-01, 0.12111916E-03)
eigenphases
0.1096795E-01
eigenphase sum 0.109679E-01 scattering length= -0.01652
eps+pi 0.315256E+01 eps+2*pi 0.629415E+01
MaxIter = 4 c.s. = 0.00095987 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.39313255E-12
Time Now = 72.0130 Delta time = 0.5166 End ScatStab
+ Data Record ScatContSym - 'GU'
+ Command Scat
+
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.30000000E+01 eV ( 0.11024798E+00 AU)
Time Now = 72.0163 Delta time = 0.0033 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = GU 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 4
Maximum number of iterations (itmax) = 15
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
No asymptotic partial waves with this value of LMaxK
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.40000000E+01 eV ( 0.14699730E+00 AU)
Time Now = 72.0202 Delta time = 0.0039 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = GU 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 4
Maximum number of iterations (itmax) = 15
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
No asymptotic partial waves with this value of LMaxK
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.50000000E+01 eV ( 0.18374663E+00 AU)
Time Now = 72.0241 Delta time = 0.0039 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = GU 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 4
Maximum number of iterations (itmax) = 15
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
No asymptotic partial waves with this value of LMaxK
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.60000000E+01 eV ( 0.22049596E+00 AU)
Time Now = 72.0280 Delta time = 0.0039 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = GU 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 4
Maximum number of iterations (itmax) = 15
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
No asymptotic partial waves with this value of LMaxK
+ Data Record ScatContSym - 'A2G'
+ Command Scat
+
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.30000000E+01 eV ( 0.11024798E+00 AU)
Time Now = 72.0319 Delta time = 0.0039 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = A2G 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 4
Maximum number of iterations (itmax) = 15
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
No asymptotic partial waves with this value of LMaxK
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.40000000E+01 eV ( 0.14699730E+00 AU)
Time Now = 72.0358 Delta time = 0.0039 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = A2G 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 4
Maximum number of iterations (itmax) = 15
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
No asymptotic partial waves with this value of LMaxK
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.50000000E+01 eV ( 0.18374663E+00 AU)
Time Now = 72.0396 Delta time = 0.0039 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = A2G 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 4
Maximum number of iterations (itmax) = 15
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
No asymptotic partial waves with this value of LMaxK
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.60000000E+01 eV ( 0.22049596E+00 AU)
Time Now = 72.0435 Delta time = 0.0039 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = A2G 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 4
Maximum number of iterations (itmax) = 15
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
No asymptotic partial waves with this value of LMaxK
+ Data Record ScatContSym - 'A2U'
+ Command Scat
+
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.30000000E+01 eV ( 0.11024798E+00 AU)
Time Now = 72.0474 Delta time = 0.0039 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = A2U 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 4
Maximum number of iterations (itmax) = 15
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
No asymptotic partial waves with this value of LMaxK
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.40000000E+01 eV ( 0.14699730E+00 AU)
Time Now = 72.0513 Delta time = 0.0039 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = A2U 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 4
Maximum number of iterations (itmax) = 15
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
No asymptotic partial waves with this value of LMaxK
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.50000000E+01 eV ( 0.18374663E+00 AU)
Time Now = 72.0552 Delta time = 0.0039 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = A2U 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 4
Maximum number of iterations (itmax) = 15
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
No asymptotic partial waves with this value of LMaxK
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.60000000E+01 eV ( 0.22049596E+00 AU)
Time Now = 72.0590 Delta time = 0.0039 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = A2U 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 4
Maximum number of iterations (itmax) = 15
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
No asymptotic partial waves with this value of LMaxK
+ Data Record ScatContSym - 'B1G'
+ Command Scat
+
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.30000000E+01 eV ( 0.11024798E+00 AU)
Time Now = 72.0630 Delta time = 0.0039 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = B1G 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 4
Maximum number of iterations (itmax) = 15
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
No asymptotic partial waves with this value of LMaxK
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.40000000E+01 eV ( 0.14699730E+00 AU)
Time Now = 72.0668 Delta time = 0.0039 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = B1G 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 4
Maximum number of iterations (itmax) = 15
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
No asymptotic partial waves with this value of LMaxK
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.50000000E+01 eV ( 0.18374663E+00 AU)
Time Now = 72.0707 Delta time = 0.0039 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = B1G 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 4
Maximum number of iterations (itmax) = 15
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
No asymptotic partial waves with this value of LMaxK
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.60000000E+01 eV ( 0.22049596E+00 AU)
Time Now = 72.0746 Delta time = 0.0039 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = B1G 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 4
Maximum number of iterations (itmax) = 15
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
No asymptotic partial waves with this value of LMaxK
+ Data Record ScatContSym - 'B1U'
+ Command Scat
+
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.30000000E+01 eV ( 0.11024798E+00 AU)
Time Now = 72.0785 Delta time = 0.0039 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = B1U 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 4
Maximum number of iterations (itmax) = 15
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
No asymptotic partial waves with this value of LMaxK
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.40000000E+01 eV ( 0.14699730E+00 AU)
Time Now = 72.0824 Delta time = 0.0039 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = B1U 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 4
Maximum number of iterations (itmax) = 15
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
No asymptotic partial waves with this value of LMaxK
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.50000000E+01 eV ( 0.18374663E+00 AU)
Time Now = 72.0863 Delta time = 0.0039 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = B1U 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 4
Maximum number of iterations (itmax) = 15
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
No asymptotic partial waves with this value of LMaxK
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.60000000E+01 eV ( 0.22049596E+00 AU)
Time Now = 72.0901 Delta time = 0.0039 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = B1U 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 4
Maximum number of iterations (itmax) = 15
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
No asymptotic partial waves with this value of LMaxK
+ Data Record ScatContSym - 'B2G'
+ Command Scat
+
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.30000000E+01 eV ( 0.11024798E+00 AU)
Time Now = 72.0941 Delta time = 0.0039 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = B2G 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 4
Maximum number of iterations (itmax) = 15
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
No asymptotic partial waves with this value of LMaxK
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.40000000E+01 eV ( 0.14699730E+00 AU)
Time Now = 72.0979 Delta time = 0.0039 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = B2G 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 4
Maximum number of iterations (itmax) = 15
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
No asymptotic partial waves with this value of LMaxK
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.50000000E+01 eV ( 0.18374663E+00 AU)
Time Now = 72.1018 Delta time = 0.0039 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = B2G 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 4
Maximum number of iterations (itmax) = 15
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
No asymptotic partial waves with this value of LMaxK
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.60000000E+01 eV ( 0.22049596E+00 AU)
Time Now = 72.1057 Delta time = 0.0039 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = B2G 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 4
Maximum number of iterations (itmax) = 15
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
No asymptotic partial waves with this value of LMaxK
+ Data Record ScatContSym - 'B2U'
+ Command Scat
+
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.30000000E+01 eV ( 0.11024798E+00 AU)
Time Now = 72.1096 Delta time = 0.0039 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = B2U 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 4
Maximum number of iterations (itmax) = 15
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
No asymptotic partial waves with this value of LMaxK
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.40000000E+01 eV ( 0.14699730E+00 AU)
Time Now = 72.1135 Delta time = 0.0039 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = B2U 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 4
Maximum number of iterations (itmax) = 15
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
No asymptotic partial waves with this value of LMaxK
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.50000000E+01 eV ( 0.18374663E+00 AU)
Time Now = 72.1174 Delta time = 0.0039 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = B2U 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 4
Maximum number of iterations (itmax) = 15
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
No asymptotic partial waves with this value of LMaxK
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.60000000E+01 eV ( 0.22049596E+00 AU)
Time Now = 72.1212 Delta time = 0.0038 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = B2U 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 4
Maximum number of iterations (itmax) = 15
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
No asymptotic partial waves with this value of LMaxK
+ Command FileName
+ 'MatrixElements' 'test13loc.dat' 'REWIND'
Opening file test13loc.dat at position REWIND
+ Data Record LMaxK - 10
+ Data Record IterMax - -1
+ Data Record ScatContSym - 'SG'
+ Command Scat
+
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.30000000E+01 eV ( 0.11024798E+00 AU)
Time Now = 72.1252 Delta time = 0.0040 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = SG 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 10
Maximum number of iterations (itmax) = -1
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 9
Number of asymptotic solutions on the right (NAsymR) = 7
Number of asymptotic solutions on the left (NAsymL) = 7
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 7
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 14
Higest l included in the K matrix (lna) = 10
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 15
Number of partial waves in the homogeneous solution (npHomo) = 9
Time Now = 72.1294 Delta time = 0.0042 Energy independent setup
Compute solution for E = 3.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868769E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868769E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868768E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868767E-16
For potential 3
Number of asymptotic regions = 62
Final point in integration = 0.18302854E+03 Angstroms
Time Now = 72.6130 Delta time = 0.4836 End SolveHomo
Final T matrix
ROW 1
(-0.31068383E+00, 0.86583026E+00) (-0.44816838E-01, 0.13278493E+00)
( 0.73137767E-04, 0.18400135E-02) ( 0.55014040E-05, 0.85638633E-05)
( 0.23265956E-07, 0.14552553E-07) ( 0.73450053E-20,-0.26824889E-19)
( 0.42096832E-10, 0.46617124E-11)
ROW 2
(-0.44816838E-01, 0.13278493E+00) (-0.25385861E-01, 0.20738462E-01)
(-0.48361607E-02, 0.40045096E-03) (-0.33317621E-04, 0.11205633E-04)
(-0.42088888E-07, 0.73391006E-07) ( 0.16807941E-19,-0.43334224E-20)
( 0.13003791E-10, 0.15234093E-09)
ROW 3
( 0.73137767E-04, 0.18400135E-02) (-0.48361607E-02, 0.40045097E-03)
(-0.58391029E-02, 0.64612025E-04) (-0.18901307E-02, 0.16286400E-04)
(-0.74330698E-05, 0.19318104E-05) (-0.95567477E-20,-0.12059428E-21)
(-0.67747381E-08, 0.92422481E-08)
ROW 4
( 0.55014040E-05, 0.85638633E-05) (-0.33317621E-04, 0.11205633E-04)
(-0.18901307E-02, 0.16286400E-04) (-0.26767063E-02, 0.11724773E-04)
(-0.99280240E-03, 0.41978366E-05) ( 0.14890493E-19,-0.16623725E-22)
(-0.24449475E-05, 0.61819986E-06)
ROW 5
( 0.23265956E-07, 0.14552553E-07) (-0.42088888E-07, 0.73391006E-07)
(-0.74330698E-05, 0.19318104E-05) (-0.99280240E-03, 0.41978366E-05)
(-0.15358007E-02, 0.37209433E-05) ( 0.19526675E-19,-0.46863479E-23)
(-0.61360401E-03, 0.15572550E-05)
ROW 6
( 0.67755342E-20,-0.26023769E-19) ( 0.18593221E-19,-0.42469270E-20)
(-0.85376963E-20,-0.13087960E-21) ( 0.14316714E-19,-0.16099894E-22)
( 0.17562618E-19,-0.56578687E-23) ( 0.17010449E-02, 0.28935621E-05)
(-0.91132365E-20,-0.17217555E-22)
ROW 7
( 0.42096832E-10, 0.46617126E-11) ( 0.13003790E-10, 0.15234093E-09)
(-0.67747380E-08, 0.92422481E-08) (-0.24449475E-05, 0.61819986E-06)
(-0.61360401E-03, 0.15572550E-05) (-0.11083490E-19,-0.19809076E-22)
(-0.99810881E-03, 0.13727417E-05)
eigenphases
-0.1226715E+01 -0.2014758E-01 -0.5470049E-02 -0.2430859E-02 -0.1187579E-02
-0.3291504E-03 0.1701048E-02
eigenphase sum-0.125458E+01 scattering length= 6.50865
eps+pi 0.188701E+01 eps+2*pi 0.502861E+01
MaxIter = 1 c.s. = 14.15028571 rmsk= 0.00016738 Abs eps 0.10000000E-05 Rel eps 0.00000000E+00
Time Now = 72.6136 Delta time = 0.0005 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.40000000E+01 eV ( 0.14699730E+00 AU)
Time Now = 72.6168 Delta time = 0.0032 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = SG 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 10
Maximum number of iterations (itmax) = -1
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 9
Number of asymptotic solutions on the right (NAsymR) = 7
Number of asymptotic solutions on the left (NAsymL) = 7
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 7
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 14
Higest l included in the K matrix (lna) = 10
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 15
Number of partial waves in the homogeneous solution (npHomo) = 9
Time Now = 72.6210 Delta time = 0.0042 Energy independent setup
Compute solution for E = 4.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190456E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190455E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190452E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190448E-16
For potential 3
Number of asymptotic regions = 64
Final point in integration = 0.16629188E+03 Angstroms
Time Now = 73.1036 Delta time = 0.4826 End SolveHomo
Final T matrix
ROW 1
(-0.19319117E+00, 0.92216505E+00) (-0.33654037E-01, 0.18251379E+00)
( 0.41019189E-03, 0.31302276E-02) ( 0.12571143E-04, 0.18131777E-04)
( 0.64043412E-07, 0.40269719E-07) (-0.48178046E-20, 0.33097569E-20)
( 0.14645382E-09, 0.22510571E-10)
ROW 2
(-0.33654037E-01, 0.18251379E+00) (-0.29826137E-01, 0.36711120E-01)
(-0.54146145E-02, 0.78443492E-03) (-0.47673026E-04, 0.17039107E-04)
(-0.72175693E-07, 0.13164811E-06) ( 0.20305541E-19, 0.47678764E-22)
( 0.45118819E-10, 0.34675997E-09)
ROW 3
( 0.41019189E-03, 0.31302276E-02) (-0.54146145E-02, 0.78443492E-03)
(-0.67334653E-02, 0.90110570E-04) (-0.22050622E-02, 0.22053161E-04)
(-0.11490874E-04, 0.26406147E-05) ( 0.28449088E-19,-0.24798772E-21)
(-0.14294472E-07, 0.16630603E-07)
ROW 4
( 0.12571143E-04, 0.18131777E-04) (-0.47673026E-04, 0.17039107E-04)
(-0.22050622E-02, 0.22053161E-04) (-0.31094101E-02, 0.15863267E-04)
(-0.11526930E-02, 0.56636918E-05) ( 0.47087599E-20,-0.96399517E-22)
(-0.37756768E-05, 0.83538391E-06)
ROW 5
( 0.64043412E-07, 0.40269719E-07) (-0.72175693E-07, 0.13164811E-06)
(-0.11490874E-04, 0.26406147E-05) (-0.11526930E-02, 0.56636918E-05)
(-0.17795627E-02, 0.50008447E-05) ( 0.23713917E-19, 0.82534207E-23)
(-0.71070346E-03, 0.20902423E-05)
ROW 6
(-0.49398336E-20, 0.28814854E-20) ( 0.21414438E-19,-0.56294112E-22)
( 0.27557054E-19,-0.25229411E-21) ( 0.52040460E-20,-0.94558052E-22)
( 0.23271358E-19, 0.71032600E-23) ( 0.19606691E-02, 0.38442379E-05)
(-0.12954687E-19,-0.26991624E-22)
ROW 7
( 0.14645382E-09, 0.22510572E-10) ( 0.45118819E-10, 0.34675997E-09)
(-0.14294472E-07, 0.16630603E-07) (-0.37756768E-05, 0.83538391E-06)
(-0.71070346E-03, 0.20902423E-05) (-0.13671188E-19,-0.27881292E-22)
(-0.11553756E-02, 0.18400149E-05)
eigenphases
-0.1365196E+01 -0.2480728E-01 -0.6521957E-02 -0.2848428E-02 -0.1387586E-02
-0.3856060E-03 0.1960674E-02
eigenphase sum-0.139919E+01 scattering length= 10.64133
eps+pi 0.174241E+01 eps+2*pi 0.488400E+01
MaxIter = 1 c.s. = 11.47857880 rmsk= 0.00019378 Abs eps 0.10000000E-05 Rel eps 0.00000000E+00
Time Now = 73.1041 Delta time = 0.0005 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.50000000E+01 eV ( 0.18374663E+00 AU)
Time Now = 73.1074 Delta time = 0.0032 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = SG 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 10
Maximum number of iterations (itmax) = -1
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 9
Number of asymptotic solutions on the right (NAsymR) = 7
Number of asymptotic solutions on the left (NAsymL) = 7
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 7
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 14
Higest l included in the K matrix (lna) = 10
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 15
Number of partial waves in the homogeneous solution (npHomo) = 9
Time Now = 73.1116 Delta time = 0.0042 Energy independent setup
Compute solution for E = 5.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804250E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804250E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804249E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804248E-16
For potential 3
Number of asymptotic regions = 66
Final point in integration = 0.15437121E+03 Angstroms
Time Now = 73.5969 Delta time = 0.4853 End SolveHomo
Final T matrix
ROW 1
(-0.91611142E-01, 0.93574551E+00) (-0.14938432E-01, 0.22690849E+00)
( 0.95066530E-03, 0.46605694E-02) ( 0.23517691E-04, 0.32297395E-04)
( 0.13899108E-06, 0.89131673E-07) (-0.18418541E-20,-0.48172523E-19)
( 0.38206184E-09, 0.74979572E-10)
ROW 2
(-0.14938432E-01, 0.22690849E+00) (-0.33570521E-01, 0.56009416E-01)
(-0.57377760E-02, 0.13547725E-02) (-0.59953939E-04, 0.24905826E-04)
(-0.92159532E-07, 0.20786038E-06) ( 0.28951649E-19,-0.12325980E-19)
( 0.15897119E-09, 0.63976130E-09)
ROW 3
( 0.95066530E-03, 0.46605694E-02) (-0.57377760E-02, 0.13547725E-02)
(-0.74314952E-02, 0.11881240E-03) (-0.24875634E-02, 0.27759628E-04)
(-0.16094174E-04, 0.33772802E-05) (-0.30772998E-19,-0.24675316E-21)
(-0.25259041E-07, 0.26255972E-07)
ROW 4
( 0.23517691E-04, 0.32297395E-04) (-0.59953939E-04, 0.24905826E-04)
(-0.24875634E-02, 0.27759628E-04) (-0.34965743E-02, 0.20100334E-04)
(-0.12958646E-02, 0.71628025E-05) (-0.48322991E-21, 0.57244354E-22)
(-0.52923407E-05, 0.10583771E-05)
ROW 5
( 0.13899108E-06, 0.89131674E-07) (-0.92159532E-07, 0.20786038E-06)
(-0.16094174E-04, 0.33772802E-05) (-0.12958646E-02, 0.71628025E-05)
(-0.19964737E-02, 0.63008837E-05) ( 0.12598968E-19, 0.89653673E-23)
(-0.79708398E-03, 0.26303769E-05)
ROW 6
(-0.14969757E-20,-0.49859215E-19) ( 0.28251658E-19,-0.12713741E-19)
(-0.30742216E-19,-0.24898354E-21) (-0.12796587E-20, 0.57563944E-22)
( 0.13088078E-19, 0.10385764E-22) ( 0.21880803E-02, 0.47877184E-05)
(-0.71952563E-20,-0.16851576E-22)
ROW 7
( 0.38206184E-09, 0.74979574E-10) ( 0.15897119E-09, 0.63976130E-09)
(-0.25259041E-07, 0.26255972E-07) (-0.52923407E-05, 0.10583771E-05)
(-0.79708398E-03, 0.26303769E-05) (-0.68248794E-20,-0.16135108E-22)
(-0.12948833E-02, 0.23121070E-05)
eigenphases
-0.1474979E+01 -0.3139320E-01 -0.7558820E-02 -0.3231951E-02 -0.1568873E-02
-0.4367900E-03 0.2188087E-02
eigenphase sum-0.151698E+01 scattering length= 30.62262
eps+pi 0.162461E+01 eps+2*pi 0.476621E+01
MaxIter = 1 c.s. = 9.49803597 rmsk= 0.00021722 Abs eps 0.10000000E-05 Rel eps 0.00000000E+00
Time Now = 73.5974 Delta time = 0.0005 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.60000000E+01 eV ( 0.22049596E+00 AU)
Time Now = 73.6006 Delta time = 0.0032 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = SG 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 10
Maximum number of iterations (itmax) = -1
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 9
Number of asymptotic solutions on the right (NAsymR) = 7
Number of asymptotic solutions on the left (NAsymL) = 7
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 7
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 14
Higest l included in the K matrix (lna) = 10
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 15
Number of partial waves in the homogeneous solution (npHomo) = 9
Time Now = 73.6048 Delta time = 0.0042 Energy independent setup
Compute solution for E = 6.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703696E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703694E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703691E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703685E-16
For potential 3
Number of asymptotic regions = 68
Final point in integration = 0.14526844E+03 Angstroms
Time Now = 74.0908 Delta time = 0.4860 End SolveHomo
Final T matrix
ROW 1
(-0.84402766E-02, 0.92384090E+00) ( 0.89189922E-02, 0.26488625E+00)
( 0.16897402E-02, 0.63655239E-02) ( 0.38725387E-04, 0.51415880E-04)
( 0.25888171E-06, 0.17043849E-06) ( 0.97021363E-20,-0.12461895E-18)
( 0.82838412E-09, 0.19637259E-09)
ROW 2
( 0.89189922E-02, 0.26488625E+00) (-0.36778042E-01, 0.77667726E-01)
(-0.58325818E-02, 0.21276965E-02) (-0.68587789E-04, 0.35594330E-04)
(-0.83750486E-07, 0.30474047E-06) (-0.28084982E-19,-0.34173280E-19)
( 0.44972658E-09, 0.10346047E-08)
ROW 3
( 0.16897402E-02, 0.63655239E-02) (-0.58325818E-02, 0.21276965E-02)
(-0.79224576E-02, 0.15224283E-03) (-0.27443632E-02, 0.33215488E-04)
(-0.21146904E-04, 0.41348823E-05) (-0.75186375E-19,-0.24467731E-21)
(-0.39821475E-07, 0.38107181E-07)
ROW 4
( 0.38725387E-04, 0.51415880E-04) (-0.68587789E-04, 0.35594330E-04)
(-0.27443632E-02, 0.33215488E-04) (-0.38510920E-02, 0.24411841E-04)
(-0.14273971E-02, 0.86940564E-05) (-0.96166981E-20, 0.14463491E-21)
(-0.69768398E-05, 0.12873191E-05)
ROW 5
( 0.25888171E-06, 0.17043849E-06) (-0.83750487E-07, 0.30474047E-06)
(-0.21146904E-04, 0.41348823E-05) (-0.14273971E-02, 0.86940564E-05)
(-0.21944961E-02, 0.76212078E-05) ( 0.49410492E-19, 0.40439751E-22)
(-0.87597032E-03, 0.31778081E-05)
ROW 6
( 0.97310354E-20,-0.12428561E-18) (-0.28233312E-19,-0.34081519E-19)
(-0.73663864E-19,-0.25475280E-21) (-0.78582563E-20, 0.13392671E-21)
( 0.52221298E-19, 0.40485765E-22) ( 0.23924388E-02, 0.57237961E-05)
(-0.19864333E-19,-0.64967148E-22)
ROW 7
( 0.82838413E-09, 0.19637259E-09) ( 0.44972658E-09, 0.10346047E-08)
(-0.39821475E-07, 0.38107181E-07) (-0.69768398E-05, 0.12873191E-05)
(-0.87597032E-03, 0.31778081E-05) (-0.17544766E-19,-0.60241217E-22)
(-0.14218412E-02, 0.27890245E-05)
eigenphases
-0.1564929E+01 -0.4053755E-01 -0.8471701E-02 -0.3568802E-02 -0.1727335E-02
-0.4808819E-03 0.2392448E-02
eigenphase sum-0.161732E+01 scattering length= -32.34201
eps+pi 0.152427E+01 eps+2*pi 0.466586E+01
MaxIter = 1 c.s. = 7.99318361 rmsk= 0.00023858 Abs eps 0.10000000E-05 Rel eps 0.00000000E+00
Time Now = 74.0913 Delta time = 0.0005 End ScatStab
+ Data Record ScatContSym - 'SU'
+ Command Scat
+
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.30000000E+01 eV ( 0.11024798E+00 AU)
Time Now = 74.0945 Delta time = 0.0032 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = SU 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 10
Maximum number of iterations (itmax) = -1
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 8
Number of asymptotic solutions on the right (NAsymR) = 5
Number of asymptotic solutions on the left (NAsymL) = 5
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 5
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 5
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 15
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 15
Number of partial waves in the homogeneous solution (npHomo) = 8
Time Now = 74.0988 Delta time = 0.0042 Energy independent setup
Compute solution for E = 3.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868769E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868769E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868768E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868767E-16
For potential 3
Number of asymptotic regions = 62
Final point in integration = 0.18302854E+03 Angstroms
Time Now = 74.4457 Delta time = 0.3469 End SolveHomo
Final T matrix
ROW 1
(-0.38978270E+00, 0.18728672E+00) (-0.15014444E-01, 0.73756195E-02)
(-0.10759090E-03, 0.10584492E-03) (-0.74955426E-07, 0.52698870E-06)
( 0.44344388E-09, 0.10621920E-08)
ROW 2
(-0.15014444E-01, 0.73756195E-02) (-0.92458616E-02, 0.37380688E-03)
(-0.28889544E-02, 0.40143069E-04) (-0.14981750E-04, 0.40271049E-05)
(-0.16799121E-07, 0.23592958E-07)
ROW 3
(-0.10759090E-03, 0.10584492E-03) (-0.28889544E-02, 0.40143069E-04)
(-0.38076423E-02, 0.24647052E-04) (-0.13333334E-02, 0.77739334E-05)
(-0.40965050E-05, 0.10459977E-05)
ROW 4
(-0.74955426E-07, 0.52698870E-06) (-0.14981750E-04, 0.40271049E-05)
(-0.13333334E-02, 0.77739334E-05) (-0.19876321E-02, 0.63201144E-05)
(-0.76896541E-03, 0.24754178E-05)
ROW 5
( 0.44344388E-09, 0.10621920E-08) (-0.16799121E-07, 0.23592958E-07)
(-0.40965050E-05, 0.10459977E-05) (-0.76896541E-03, 0.24754178E-05)
(-0.12243804E-02, 0.20904436E-05)
eigenphases
-0.4479315E+00 -0.1004014E-01 -0.3539650E-02 -0.1633605E-02 -0.4612128E-03
eigenphase sum-0.463606E+00 scattering length= 1.06469
eps+pi 0.267799E+01 eps+2*pi 0.581958E+01
MaxIter = 1 c.s. = 2.99544210 rmsk= 0.00028917 Abs eps 0.10000000E-05 Rel eps 0.00000000E+00
Time Now = 74.4460 Delta time = 0.0003 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.40000000E+01 eV ( 0.14699730E+00 AU)
Time Now = 74.4492 Delta time = 0.0032 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = SU 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 10
Maximum number of iterations (itmax) = -1
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 8
Number of asymptotic solutions on the right (NAsymR) = 5
Number of asymptotic solutions on the left (NAsymL) = 5
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 5
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 5
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 15
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 15
Number of partial waves in the homogeneous solution (npHomo) = 8
Time Now = 74.4534 Delta time = 0.0042 Energy independent setup
Compute solution for E = 4.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190456E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190455E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190452E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190448E-16
For potential 3
Number of asymptotic regions = 64
Final point in integration = 0.16629188E+03 Angstroms
Time Now = 74.8005 Delta time = 0.3471 End SolveHomo
Final T matrix
ROW 1
(-0.45263455E+00, 0.28876455E+00) (-0.18774837E-01, 0.12206315E-01)
(-0.15844870E-03, 0.19127392E-03) (-0.91139527E-07, 0.11065167E-05)
( 0.12668844E-08, 0.27400082E-08)
ROW 2
(-0.18774837E-01, 0.12206315E-01) (-0.93503917E-02, 0.60053604E-03)
(-0.33546543E-02, 0.51605810E-04) (-0.22940044E-04, 0.54904479E-05)
(-0.34579778E-07, 0.42189785E-07)
ROW 3
(-0.15844870E-03, 0.19127392E-03) (-0.33546543E-02, 0.51605810E-04)
(-0.44298224E-02, 0.33349045E-04) (-0.15512553E-02, 0.10531758E-04)
(-0.63316361E-05, 0.14201238E-05)
ROW 4
(-0.91139528E-07, 0.11065167E-05) (-0.22940044E-04, 0.54904479E-05)
(-0.15512553E-02, 0.10531758E-04) (-0.23054986E-02, 0.85171816E-05)
(-0.89146658E-03, 0.33293103E-05)
ROW 5
( 0.12668844E-08, 0.27400082E-08) (-0.34579778E-07, 0.42189785E-07)
(-0.63316361E-05, 0.14201238E-05) (-0.89146658E-03, 0.33293103E-05)
(-0.14180674E-02, 0.28056888E-05)
eigenphases
-0.5678827E+00 -0.1050062E-01 -0.3893965E-02 -0.1811093E-02 -0.5049468E-03
eigenphase sum-0.584593E+00 scattering length= 1.22047
eps+pi 0.255700E+01 eps+2*pi 0.569859E+01
MaxIter = 1 c.s. = 3.46406415 rmsk= 0.00033500 Abs eps 0.10000000E-05 Rel eps 0.00000000E+00
Time Now = 74.8009 Delta time = 0.0003 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.50000000E+01 eV ( 0.18374663E+00 AU)
Time Now = 74.8040 Delta time = 0.0032 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = SU 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 10
Maximum number of iterations (itmax) = -1
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 8
Number of asymptotic solutions on the right (NAsymR) = 5
Number of asymptotic solutions on the left (NAsymL) = 5
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 5
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 5
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 15
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 15
Number of partial waves in the homogeneous solution (npHomo) = 8
Time Now = 74.8082 Delta time = 0.0042 Energy independent setup
Compute solution for E = 5.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804250E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804250E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804249E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804248E-16
For potential 3
Number of asymptotic regions = 66
Final point in integration = 0.15437121E+03 Angstroms
Time Now = 75.1579 Delta time = 0.3496 End SolveHomo
Final T matrix
ROW 1
(-0.48693860E+00, 0.39006929E+00) (-0.22027100E-01, 0.17908219E-01)
(-0.20843127E-03, 0.30473783E-03) (-0.53243144E-07, 0.19890091E-05)
( 0.28954889E-08, 0.57609733E-08)
ROW 2
(-0.22027100E-01, 0.17908219E-01) (-0.81824568E-02, 0.88758956E-03)
(-0.37345907E-02, 0.59320752E-04) (-0.31554865E-04, 0.69094581E-05)
(-0.58607622E-07, 0.65552324E-07)
ROW 3
(-0.20843127E-03, 0.30473783E-03) (-0.37345907E-02, 0.59320752E-04)
(-0.49814843E-02, 0.41957504E-04) (-0.17473703E-02, 0.13357056E-04)
(-0.88804622E-05, 0.18075191E-05)
ROW 4
(-0.53243146E-07, 0.19890091E-05) (-0.31554865E-04, 0.69094581E-05)
(-0.17473703E-02, 0.13357056E-04) (-0.25890834E-02, 0.10759650E-04)
(-0.10008172E-02, 0.41981925E-05)
ROW 5
( 0.28954889E-08, 0.57609734E-08) (-0.58607622E-07, 0.65552324E-07)
(-0.88804622E-05, 0.18075191E-05) (-0.10008172E-02, 0.41981925E-05)
(-0.15900899E-02, 0.35301331E-05)
eigenphases
-0.6754050E+00 -0.1011623E-01 -0.3930018E-02 -0.1811135E-02 -0.4748623E-03
eigenphase sum-0.691737E+00 scattering length= 1.36629
eps+pi 0.244986E+01 eps+2*pi 0.559145E+01
MaxIter = 1 c.s. = 3.74415725 rmsk= 0.00037577 Abs eps 0.10000000E-05 Rel eps 0.00000000E+00
Time Now = 75.1582 Delta time = 0.0004 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.60000000E+01 eV ( 0.22049596E+00 AU)
Time Now = 75.1618 Delta time = 0.0035 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = SU 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 10
Maximum number of iterations (itmax) = -1
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 8
Number of asymptotic solutions on the right (NAsymR) = 5
Number of asymptotic solutions on the left (NAsymL) = 5
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 5
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 5
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 15
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 15
Number of partial waves in the homogeneous solution (npHomo) = 8
Time Now = 75.1660 Delta time = 0.0042 Energy independent setup
Compute solution for E = 6.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703696E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703694E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703691E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703685E-16
For potential 3
Number of asymptotic regions = 68
Final point in integration = 0.14526844E+03 Angstroms
Time Now = 75.5154 Delta time = 0.3494 End SolveHomo
Final T matrix
ROW 1
(-0.49860634E+00, 0.48615314E+00) (-0.24692564E-01, 0.24289889E-01)
(-0.25476936E-03, 0.44619250E-03) ( 0.65570189E-07, 0.32301803E-05)
( 0.56541932E-08, 0.10655415E-07)
ROW 2
(-0.24692564E-01, 0.24289889E-01) (-0.55899647E-02, 0.12487147E-02)
(-0.40225366E-02, 0.61796983E-04) (-0.40312439E-04, 0.81841647E-05)
(-0.86829647E-07, 0.92534438E-07)
ROW 3
(-0.25476936E-03, 0.44619250E-03) (-0.40225366E-02, 0.61796983E-04)
(-0.54751882E-02, 0.50146661E-04) (-0.19280666E-02, 0.16226839E-04)
(-0.11709662E-04, 0.22078186E-05)
ROW 4
( 0.65570186E-07, 0.32301803E-05) (-0.40312439E-04, 0.81841647E-05)
(-0.19280666E-02, 0.16226839E-04) (-0.28486022E-02, 0.13046211E-04)
(-0.11009422E-02, 0.50820596E-05)
ROW 5
( 0.56541932E-08, 0.10655415E-07) (-0.86829647E-07, 0.92534438E-07)
(-0.11709662E-04, 0.22078186E-05) (-0.11009422E-02, 0.50820596E-05)
(-0.17468749E-02, 0.42638316E-05)
eigenphases
-0.7727641E+00 -0.9318311E-02 -0.3633086E-02 -0.1426185E-02 -0.4957016E-04
eigenphase sum-0.787191E+00 scattering length= 1.51127
eps+pi 0.235440E+01 eps+2*pi 0.549599E+01
MaxIter = 1 c.s. = 3.88981353 rmsk= 0.00041298 Abs eps 0.10000000E-05 Rel eps 0.00000000E+00
Time Now = 75.5157 Delta time = 0.0003 End ScatStab
+ Data Record ScatContSym - 'PG'
+ Command Scat
+
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.30000000E+01 eV ( 0.11024798E+00 AU)
Time Now = 75.5190 Delta time = 0.0033 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = PG 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 10
Maximum number of iterations (itmax) = -1
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 8
Number of asymptotic solutions on the right (NAsymR) = 6
Number of asymptotic solutions on the left (NAsymL) = 6
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 6
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 6
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 14
Higest l included in the K matrix (lna) = 10
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 15
Number of partial waves in the homogeneous solution (npHomo) = 8
Time Now = 75.5232 Delta time = 0.0042 Energy independent setup
Compute solution for E = 3.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868769E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868769E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868768E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868767E-16
For potential 3
Number of asymptotic regions = 62
Final point in integration = 0.18302854E+03 Angstroms
Time Now = 75.9258 Delta time = 0.4026 End SolveHomo
Final T matrix
ROW 1
( 0.13912899E+00, 0.19752805E-01) (-0.23766622E-02,-0.32553565E-03)
(-0.21397340E-04, 0.13997489E-05) (-0.26259187E-07, 0.33941253E-07)
(-0.32705195E-20,-0.48551188E-21) ( 0.63037613E-11, 0.82205501E-10)
ROW 2
(-0.23766622E-02,-0.32553565E-03) (-0.48509513E-02, 0.32561506E-04)
(-0.18094173E-02, 0.13318023E-04) (-0.70077923E-05, 0.18044196E-05)
( 0.72466508E-20, 0.21541206E-23) (-0.63054238E-08, 0.85843776E-08)
ROW 3
(-0.21397340E-04, 0.13997489E-05) (-0.18094173E-02, 0.13318023E-04)
(-0.24775018E-02, 0.10358841E-04) (-0.97266116E-03, 0.38540909E-05)
(-0.11389134E-19, 0.13783643E-22) (-0.23700613E-05, 0.59785557E-06)
ROW 4
(-0.26259187E-07, 0.33941253E-07) (-0.70077923E-05, 0.18044196E-05)
(-0.97266116E-03, 0.38540909E-05) (-0.14703223E-02, 0.34755174E-05)
(-0.12619777E-19, 0.85155984E-23) (-0.60623310E-03, 0.14820188E-05)
ROW 5
(-0.29904039E-20,-0.44502702E-21) ( 0.70852155E-20, 0.15143284E-23)
(-0.11086923E-19, 0.13161247E-22) (-0.12082125E-19, 0.83707380E-23)
( 0.11977886E-02, 0.14346996E-05) ( 0.93303829E-20, 0.94716018E-23)
ROW 6
( 0.63037614E-11, 0.82205501E-10) (-0.63054238E-08, 0.85843776E-08)
(-0.23700613E-05, 0.59785557E-06) (-0.60623310E-03, 0.14820188E-05)
( 0.98161647E-20, 0.99086766E-23) (-0.97049468E-03, 0.13093884E-05)
eigenphases
-0.5910293E-02 -0.2441238E-02 -0.1164690E-02 -0.2924178E-03 0.1197790E-02
0.1410308E+00
eigenphase sum 0.132420E+00 scattering length= -0.28366
eps+pi 0.327401E+01 eps+2*pi 0.641561E+01
MaxIter = 1 c.s. = 0.31602347 rmsk= 0.00019071 Abs eps 0.10000000E-05 Rel eps 0.00000000E+00
Time Now = 75.9262 Delta time = 0.0005 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.40000000E+01 eV ( 0.14699730E+00 AU)
Time Now = 75.9296 Delta time = 0.0033 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = PG 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 10
Maximum number of iterations (itmax) = -1
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 8
Number of asymptotic solutions on the right (NAsymR) = 6
Number of asymptotic solutions on the left (NAsymL) = 6
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 6
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 6
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 14
Higest l included in the K matrix (lna) = 10
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 15
Number of partial waves in the homogeneous solution (npHomo) = 8
Time Now = 75.9338 Delta time = 0.0042 Energy independent setup
Compute solution for E = 4.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190456E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190455E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190452E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190448E-16
For potential 3
Number of asymptotic regions = 64
Final point in integration = 0.16629188E+03 Angstroms
Time Now = 76.3371 Delta time = 0.4033 End SolveHomo
Final T matrix
ROW 1
( 0.42161423E+00, 0.23124464E+00) ( 0.30453046E-02, 0.16486467E-02)
( 0.10244707E-04,-0.27167326E-05) ( 0.79363152E-07,-0.92732174E-08)
(-0.10210952E-19,-0.56870358E-20) ( 0.20234491E-09,-0.32975608E-10)
ROW 2
( 0.30453046E-02, 0.16486467E-02) (-0.54484579E-02, 0.46106779E-04)
(-0.21039518E-02, 0.17551860E-04) (-0.10810677E-04, 0.24519698E-05)
(-0.17344617E-19, 0.14519922E-22) (-0.13271165E-07, 0.15392724E-07)
ROW 3
( 0.10244707E-04,-0.27167326E-05) (-0.21039518E-02, 0.17551860E-04)
(-0.28748669E-02, 0.13965529E-04) (-0.11284503E-02, 0.51914827E-05)
( 0.74623927E-20, 0.44274235E-22) (-0.36580702E-05, 0.80681495E-06)
ROW 4
( 0.79363152E-07,-0.92732172E-08) (-0.10810677E-04, 0.24519698E-05)
(-0.11284503E-02, 0.51914827E-05) (-0.17031170E-02, 0.46669452E-05)
(-0.16872983E-19,-0.10446243E-22) (-0.70197004E-03, 0.19881746E-05)
ROW 5
(-0.10049851E-19,-0.56031483E-20) (-0.18546866E-19, 0.21412311E-22)
( 0.68098382E-20, 0.48079602E-22) (-0.17133930E-19,-0.83654062E-23)
( 0.13833296E-02, 0.19136044E-05) ( 0.90603460E-20, 0.14359267E-22)
ROW 6
( 0.20234491E-09,-0.32975608E-10) (-0.13271165E-07, 0.15392724E-07)
(-0.36580702E-05, 0.80681495E-06) (-0.70197004E-03, 0.19881746E-05)
( 0.10838136E-19, 0.14636036E-22) (-0.11232565E-02, 0.17544881E-05)
eigenphases
-0.6710932E-02 -0.2795741E-02 -0.1332431E-02 -0.3325265E-03 0.1383331E-02
0.5016709E+00
eigenphase sum 0.491883E+00 scattering length= -0.98819
eps+pi 0.363348E+01 eps+2*pi 0.677507E+01
MaxIter = 1 c.s. = 2.76868078 rmsk= 0.00022076 Abs eps 0.10000000E-05 Rel eps 0.00000000E+00
Time Now = 76.3376 Delta time = 0.0005 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.50000000E+01 eV ( 0.18374663E+00 AU)
Time Now = 76.3408 Delta time = 0.0032 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = PG 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 10
Maximum number of iterations (itmax) = -1
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 8
Number of asymptotic solutions on the right (NAsymR) = 6
Number of asymptotic solutions on the left (NAsymL) = 6
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 6
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 6
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 14
Higest l included in the K matrix (lna) = 10
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 15
Number of partial waves in the homogeneous solution (npHomo) = 8
Time Now = 76.3450 Delta time = 0.0042 Energy independent setup
Compute solution for E = 5.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804250E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804250E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804249E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804248E-16
For potential 3
Number of asymptotic regions = 66
Final point in integration = 0.15437121E+03 Angstroms
Time Now = 76.7509 Delta time = 0.4059 End SolveHomo
Final T matrix
ROW 1
(-0.18253840E-01, 0.99929239E+00) (-0.23850811E-03, 0.19334587E-01)
( 0.43591329E-04, 0.14365186E-03) ( 0.46563924E-06, 0.50997486E-06)
( 0.76855852E-22, 0.17442206E-20) ( 0.16165179E-08, 0.81831549E-09)
ROW 2
(-0.23850811E-03, 0.19334587E-01) (-0.59142310E-02, 0.41462647E-03)
(-0.23648398E-02, 0.24419610E-04) (-0.15102551E-04, 0.31271911E-05)
(-0.59676034E-20,-0.66340313E-23) (-0.23368902E-07, 0.24231886E-07)
ROW 3
( 0.43591329E-04, 0.14365186E-03) (-0.23648398E-02, 0.24419610E-04)
(-0.32292365E-02, 0.17650879E-04) (-0.12676468E-02, 0.65548935E-05)
( 0.28255899E-19, 0.21290380E-23) (-0.51247546E-05, 0.10208181E-05)
ROW 4
( 0.46563924E-06, 0.50997486E-06) (-0.15102551E-04, 0.31271911E-05)
(-0.12676468E-02, 0.65548935E-05) (-0.19100642E-02, 0.58750737E-05)
(-0.27899774E-19,-0.35718405E-22) (-0.78706924E-03, 0.25005706E-05)
ROW 5
( 0.96339167E-22, 0.53629409E-21) (-0.57221558E-20,-0.26257582E-22)
( 0.26219018E-19, 0.47245179E-23) (-0.27834814E-19,-0.32477527E-22)
( 0.15468231E-02, 0.23926674E-05) ( 0.11991706E-19, 0.25228667E-22)
ROW 6
( 0.16165179E-08, 0.81831550E-09) (-0.23368902E-07, 0.24231886E-07)
(-0.51247546E-05, 0.10208181E-05) (-0.78706924E-03, 0.25005706E-05)
( 0.12864261E-19, 0.25520746E-22) (-0.12587128E-02, 0.22038744E-05)
eigenphases
-0.1552534E+01 -0.7370783E-02 -0.3097581E-02 -0.1474295E-02 -0.3652651E-03
0.1546826E-02
eigenphase sum-0.156329E+01 scattering length= 219.89953
eps+pi 0.157830E+01 eps+2*pi 0.471989E+01
MaxIter = 1 c.s. = 9.57299222 rmsk= 0.00024742 Abs eps 0.10000000E-05 Rel eps 0.00000000E+00
Time Now = 76.7513 Delta time = 0.0005 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.60000000E+01 eV ( 0.22049596E+00 AU)
Time Now = 76.7546 Delta time = 0.0032 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = PG 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 10
Maximum number of iterations (itmax) = -1
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 8
Number of asymptotic solutions on the right (NAsymR) = 6
Number of asymptotic solutions on the left (NAsymL) = 6
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 6
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 6
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 14
Higest l included in the K matrix (lna) = 10
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 15
Number of partial waves in the homogeneous solution (npHomo) = 8
Time Now = 76.7588 Delta time = 0.0042 Energy independent setup
Compute solution for E = 6.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703696E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703694E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703691E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703685E-16
For potential 3
Number of asymptotic regions = 68
Final point in integration = 0.14526844E+03 Angstroms
Time Now = 77.1643 Delta time = 0.4055 End SolveHomo
Final T matrix
ROW 1
(-0.48770582E+00, 0.60817202E+00) (-0.13047711E-01, 0.16479239E-01)
(-0.80522253E-04, 0.18894941E-03) ( 0.80667585E-07, 0.10103013E-05)
(-0.21292401E-19, 0.25256023E-19) ( 0.14647828E-08, 0.26876194E-08)
ROW 2
(-0.13047711E-01, 0.16479239E-01) (-0.65350169E-02, 0.49153673E-03)
(-0.26036994E-02, 0.30472941E-04) (-0.19815092E-04, 0.38216773E-05)
( 0.35495137E-19, 0.56746825E-21) (-0.36771784E-07, 0.35098527E-07)
ROW 3
(-0.80522253E-04, 0.18894941E-03) (-0.26036994E-02, 0.30472941E-04)
(-0.35526527E-02, 0.21391007E-04) (-0.13952537E-02, 0.79431787E-05)
(-0.17216247E-19,-0.42971344E-22) (-0.67523129E-05, 0.12399788E-05)
ROW 4
( 0.80667583E-07, 0.10103013E-05) (-0.19815092E-04, 0.38216773E-05)
(-0.13952537E-02, 0.79431787E-05) (-0.20988044E-02, 0.70999894E-05)
(-0.79069540E-20, 0.16782722E-22) (-0.86472294E-03, 0.30193356E-05)
ROW 5
(-0.21473193E-19, 0.25484171E-19) ( 0.35389426E-19, 0.57489463E-21)
(-0.17534554E-19,-0.44603948E-22) (-0.60740934E-20, 0.16512522E-22)
( 0.16946237E-02, 0.28717578E-05) ( 0.11255009E-19, 0.88889326E-23)
ROW 6
( 0.14647828E-08, 0.26876194E-08) (-0.36771784E-07, 0.35098527E-07)
(-0.67523129E-05, 0.12399788E-05) (-0.86472294E-03, 0.30193356E-05)
( 0.11282959E-19, 0.10480447E-22) (-0.13819339E-02, 0.26575505E-05)
eigenphases
-0.8948898E+00 -0.7884250E-02 -0.3349950E-02 -0.1591153E-02 -0.3898130E-03
0.1694627E-02
eigenphase sum-0.906410E+00 scattering length= 1.92281
eps+pi 0.223518E+01 eps+2*pi 0.537677E+01
MaxIter = 1 c.s. = 4.85716742 rmsk= 0.00027170 Abs eps 0.10000000E-05 Rel eps 0.00000000E+00
Time Now = 77.1648 Delta time = 0.0005 End ScatStab
+ Data Record ScatContSym - 'PU'
+ Command Scat
+
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.30000000E+01 eV ( 0.11024798E+00 AU)
Time Now = 77.1680 Delta time = 0.0033 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = PU 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 10
Maximum number of iterations (itmax) = -1
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 9
Number of asymptotic solutions on the right (NAsymR) = 6
Number of asymptotic solutions on the left (NAsymL) = 6
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 6
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 6
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 15
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 15
Number of partial waves in the homogeneous solution (npHomo) = 9
Time Now = 77.1722 Delta time = 0.0042 Energy independent setup
Compute solution for E = 3.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868769E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868769E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868768E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868767E-16
For potential 3
Number of asymptotic regions = 62
Final point in integration = 0.18302854E+03 Angstroms
Time Now = 77.5998 Delta time = 0.4275 End SolveHomo
Final T matrix
ROW 1
(-0.21755375E+00, 0.49933982E-01) (-0.10251812E-01, 0.24163105E-02)
(-0.81279850E-04, 0.47866575E-04) (-0.97212620E-07, 0.29018570E-06)
(-0.24995769E-19, 0.61654960E-20) ( 0.16648690E-09, 0.64236140E-09)
ROW 2
(-0.10251812E-01, 0.24163105E-02) (-0.63143755E-02, 0.15800522E-03)
(-0.26776471E-02, 0.26991651E-04) (-0.13662688E-04, 0.35835880E-05)
(-0.46154833E-19, 0.36305207E-21) (-0.15059786E-07, 0.21019264E-07)
ROW 3
(-0.81279850E-04, 0.47866575E-04) (-0.26776471E-02, 0.26991651E-04)
(-0.34031790E-02, 0.20440126E-04) (-0.12956067E-02, 0.68820731E-05)
( 0.39100554E-19, 0.37267378E-22) (-0.39298334E-05, 0.99911260E-06)
ROW 4
(-0.97212621E-07, 0.29018570E-06) (-0.13662688E-04, 0.35835880E-05)
(-0.12956067E-02, 0.68820731E-05) (-0.18779086E-02, 0.57787490E-05)
( 0.27574662E-19,-0.33713095E-22) (-0.75718275E-03, 0.23226635E-05)
ROW 5
(-0.23288313E-19, 0.57741869E-20) (-0.45786191E-19, 0.34382944E-21)
( 0.38793122E-19, 0.34663590E-22) ( 0.29025291E-19,-0.32265798E-22)
( 0.20479398E-02, 0.41940752E-05) (-0.16414872E-19,-0.36329955E-22)
ROW 6
( 0.16648690E-09, 0.64236140E-09) (-0.15059786E-07, 0.21019264E-07)
(-0.39298334E-05, 0.99911260E-06) (-0.75718275E-03, 0.23226635E-05)
(-0.15348119E-19,-0.34309908E-22) (-0.11828410E-02, 0.19724642E-05)
eigenphases
-0.2256305E+00 -0.7634904E-02 -0.2983282E-02 -0.1357281E-02 -0.3065738E-03
0.2047946E-02
eigenphase sum-0.235865E+00 scattering length= 0.51183
eps+pi 0.290573E+01 eps+2*pi 0.604732E+01
MaxIter = 1 c.s. = 0.79994559 rmsk= 0.00023407 Abs eps 0.10000000E-05 Rel eps 0.00000000E+00
Time Now = 77.6002 Delta time = 0.0005 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.40000000E+01 eV ( 0.14699730E+00 AU)
Time Now = 77.6034 Delta time = 0.0032 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = PU 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 10
Maximum number of iterations (itmax) = -1
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 9
Number of asymptotic solutions on the right (NAsymR) = 6
Number of asymptotic solutions on the left (NAsymL) = 6
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 6
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 6
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 15
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 15
Number of partial waves in the homogeneous solution (npHomo) = 9
Time Now = 77.6076 Delta time = 0.0042 Energy independent setup
Compute solution for E = 4.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190456E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190455E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190452E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190448E-16
For potential 3
Number of asymptotic regions = 64
Final point in integration = 0.16629188E+03 Angstroms
Time Now = 78.0352 Delta time = 0.4276 End SolveHomo
Final T matrix
ROW 1
(-0.28263293E+00, 0.87796392E-01) (-0.13709527E-01, 0.43399769E-02)
(-0.13028000E-03, 0.87491653E-04) (-0.19781935E-06, 0.61364903E-06)
( 0.15560583E-19,-0.52635337E-20) ( 0.42286863E-09, 0.16981427E-08)
ROW 2
(-0.13709527E-01, 0.43399769E-02) (-0.60306082E-02, 0.25275287E-03)
(-0.30875037E-02, 0.33020481E-04) (-0.20830158E-04, 0.48253294E-05)
( 0.31938950E-19,-0.37027572E-21) (-0.30838368E-07, 0.37311209E-07)
ROW 3
(-0.13028000E-03, 0.87491653E-04) (-0.30875037E-02, 0.33020481E-04)
(-0.39496362E-02, 0.27424612E-04) (-0.15052283E-02, 0.92921496E-05)
( 0.51581121E-20,-0.16928105E-21) (-0.60681547E-05, 0.13531552E-05)
ROW 4
(-0.19781935E-06, 0.61364903E-06) (-0.20830158E-04, 0.48253294E-05)
(-0.15052283E-02, 0.92921496E-05) (-0.21769709E-02, 0.77753864E-05)
( 0.39929247E-19, 0.19086216E-22) (-0.87741547E-03, 0.31210589E-05)
ROW 5
( 0.15897018E-19,-0.53922119E-20) ( 0.33624795E-19,-0.38003122E-21)
( 0.46292661E-20,-0.17559704E-21) ( 0.41180176E-19, 0.18163012E-22)
( 0.23596671E-02, 0.55680600E-05) (-0.20877128E-19,-0.56830179E-22)
ROW 6
( 0.42286862E-09, 0.16981427E-08) (-0.30838368E-07, 0.37311209E-07)
(-0.60681547E-05, 0.13531552E-05) (-0.87741547E-03, 0.31210589E-05)
(-0.23056713E-19,-0.57893528E-22) (-0.13696716E-02, 0.26459137E-05)
eigenphases
-0.3012003E+00 -0.7974514E-02 -0.3197878E-02 -0.1411458E-02 -0.2652734E-03
0.2359676E-02
eigenphase sum-0.311690E+00 scattering length= 0.59422
eps+pi 0.282990E+01 eps+2*pi 0.597150E+01
MaxIter = 1 c.s. = 1.05441600 rmsk= 0.00027110 Abs eps 0.10000000E-05 Rel eps 0.00000000E+00
Time Now = 78.0356 Delta time = 0.0004 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.50000000E+01 eV ( 0.18374663E+00 AU)
Time Now = 78.0388 Delta time = 0.0032 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = PU 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 10
Maximum number of iterations (itmax) = -1
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 9
Number of asymptotic solutions on the right (NAsymR) = 6
Number of asymptotic solutions on the left (NAsymL) = 6
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 6
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 6
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 15
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 15
Number of partial waves in the homogeneous solution (npHomo) = 9
Time Now = 78.0430 Delta time = 0.0042 Energy independent setup
Compute solution for E = 5.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804250E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804250E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804249E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804248E-16
For potential 3
Number of asymptotic regions = 66
Final point in integration = 0.15437121E+03 Angstroms
Time Now = 78.4738 Delta time = 0.4307 End SolveHomo
Final T matrix
ROW 1
(-0.33587481E+00, 0.13008731E+00) (-0.17485018E-01, 0.68506065E-02)
(-0.19082545E-03, 0.14359207E-03) (-0.35467282E-06, 0.11322991E-05)
( 0.48056651E-21, 0.22138375E-20) ( 0.84783937E-09, 0.37254819E-08)
ROW 2
(-0.17485018E-01, 0.68506065E-02) (-0.47665355E-02, 0.38719534E-03)
(-0.34156654E-02, 0.35796366E-04) (-0.28543199E-04, 0.60057503E-05)
(-0.11909933E-18, 0.28707242E-21) (-0.52013451E-07, 0.57592310E-07)
ROW 3
(-0.19082545E-03, 0.14359207E-03) (-0.34156654E-02, 0.35796366E-04)
(-0.44300925E-02, 0.34218855E-04) (-0.16931235E-02, 0.11744386E-04)
(-0.79603047E-20, 0.35065072E-21) (-0.85027305E-05, 0.17180699E-05)
ROW 4
(-0.35467283E-06, 0.11322991E-05) (-0.28543199E-04, 0.60057503E-05)
(-0.16931235E-02, 0.11744386E-04) (-0.24433288E-02, 0.98070683E-05)
( 0.41668426E-19, 0.56874035E-23) (-0.98460349E-03, 0.39320412E-05)
ROW 5
( 0.21191414E-20, 0.15371360E-20) (-0.11669410E-18, 0.24381319E-21)
(-0.65417444E-20, 0.34085312E-21) ( 0.40861588E-19, 0.46675361E-23)
( 0.26323178E-02, 0.69291450E-05) ( 0.17741266E-19,-0.20711469E-22)
ROW 6
( 0.84783935E-09, 0.37254819E-08) (-0.52013451E-07, 0.57592310E-07)
(-0.85027305E-05, 0.17180699E-05) (-0.98460349E-03, 0.39320412E-05)
( 0.19371171E-19,-0.19705958E-22) (-0.15355027E-02, 0.33273144E-05)
eigenphases
-0.3695290E+00 -0.7866955E-02 -0.3180694E-02 -0.1242553E-02 0.3558867E-04
0.2632330E-02
eigenphase sum-0.379151E+00 scattering length= 0.65724
eps+pi 0.276244E+01 eps+2*pi 0.590403E+01
MaxIter = 1 c.s. = 1.24988212 rmsk= 0.00030402 Abs eps 0.10000000E-05 Rel eps 0.00000000E+00
Time Now = 78.4742 Delta time = 0.0004 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.60000000E+01 eV ( 0.22049596E+00 AU)
Time Now = 78.4775 Delta time = 0.0032 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = PU 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 10
Maximum number of iterations (itmax) = -1
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 9
Number of asymptotic solutions on the right (NAsymR) = 6
Number of asymptotic solutions on the left (NAsymL) = 6
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 6
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 6
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 15
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 15
Number of partial waves in the homogeneous solution (npHomo) = 9
Time Now = 78.4817 Delta time = 0.0042 Energy independent setup
Compute solution for E = 6.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703696E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703694E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703691E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703685E-16
For potential 3
Number of asymptotic regions = 68
Final point in integration = 0.14526844E+03 Angstroms
Time Now = 78.9121 Delta time = 0.4304 End SolveHomo
Final T matrix
ROW 1
(-0.37866636E+00, 0.17434696E+00) (-0.21516427E-01, 0.99403125E-02)
(-0.26431733E-03, 0.21859040E-03) (-0.59646320E-06, 0.19087464E-05)
(-0.21747197E-18, 0.10222298E-18) ( 0.13925943E-08, 0.72645848E-08)
ROW 2
(-0.21516427E-01, 0.99403125E-02) (-0.24607307E-02, 0.58155903E-03)
(-0.36601371E-02, 0.34728775E-04) (-0.36352238E-04, 0.70519191E-05)
(-0.12333122E-18, 0.52357818E-20) (-0.76724106E-07, 0.80866507E-07)
ROW 3
(-0.26431733E-03, 0.21859040E-03) (-0.36601371E-02, 0.34728775E-04)
(-0.48557246E-02, 0.40575835E-04) (-0.18655668E-02, 0.14217596E-04)
( 0.11131381E-18, 0.11191470E-21) (-0.11200860E-04, 0.20934314E-05)
ROW 4
(-0.59646321E-06, 0.19087464E-05) (-0.36352238E-04, 0.70519191E-05)
(-0.18655668E-02, 0.14217596E-04) (-0.26866692E-02, 0.11872346E-04)
( 0.10702156E-18,-0.14348921E-21) (-0.10826235E-02, 0.47555570E-05)
ROW 5
(-0.21630299E-18, 0.10166999E-18) (-0.12253549E-18, 0.52070860E-20)
( 0.11085384E-18, 0.10720986E-21) ( 0.10824028E-18,-0.14221870E-21)
( 0.28770561E-02, 0.82775206E-05) (-0.36177753E-19,-0.16148707E-21)
ROW 6
( 0.13925943E-08, 0.72645848E-08) (-0.76724106E-07, 0.80866507E-07)
(-0.11200860E-04, 0.20934314E-05) (-0.10826235E-02, 0.47555570E-05)
(-0.35982572E-19,-0.15994034E-21) (-0.16865522E-02, 0.40167007E-05)
eigenphases
-0.4314928E+00 -0.7661932E-02 -0.3094082E-02 -0.1001401E-02 0.1294609E-02
0.2877072E-02
eigenphase sum-0.439079E+00 scattering length= 0.70724
eps+pi 0.270251E+01 eps+2*pi 0.584411E+01
MaxIter = 1 c.s. = 1.39637746 rmsk= 0.00033403 Abs eps 0.10000000E-05 Rel eps 0.00000000E+00
Time Now = 78.9125 Delta time = 0.0004 End ScatStab
+ Data Record ScatContSym - 'DG'
+ Command Scat
+
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.30000000E+01 eV ( 0.11024798E+00 AU)
Time Now = 78.9158 Delta time = 0.0033 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = DG 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 10
Maximum number of iterations (itmax) = -1
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 9
Number of asymptotic solutions on the right (NAsymR) = 7
Number of asymptotic solutions on the left (NAsymL) = 7
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 7
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 14
Higest l included in the K matrix (lna) = 10
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 15
Number of partial waves in the homogeneous solution (npHomo) = 9
Time Now = 78.9200 Delta time = 0.0042 Energy independent setup
Compute solution for E = 3.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868769E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868769E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868768E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868767E-16
For potential 3
Number of asymptotic regions = 62
Final point in integration = 0.18302854E+03 Angstroms
Time Now = 79.3884 Delta time = 0.4684 End SolveHomo
Final T matrix
ROW 1
( 0.33196867E-01, 0.11077744E-02) (-0.21238242E-02,-0.66175839E-04)
(-0.15164037E-04, 0.28722221E-05) ( 0.77660892E-19, 0.32489355E-20)
(-0.17602263E-07, 0.25564524E-07) (-0.34270729E-20,-0.11648160E-21)
( 0.40261605E-11, 0.54922278E-10)
ROW 2
(-0.21238242E-02,-0.66175839E-04) (-0.20616702E-02, 0.11245168E-04)
(-0.15746348E-02, 0.62504463E-05) (-0.22207194E-18,-0.27758501E-21)
(-0.58129462E-05, 0.14566631E-05) (-0.57866932E-20, 0.58635793E-22)
(-0.50263792E-08, 0.68055564E-08)
ROW 3
(-0.15164037E-04, 0.28722221E-05) (-0.15746348E-02, 0.62504463E-05)
(-0.18840116E-02, 0.68623621E-05) ( 0.83137681E-20, 0.33742670E-21)
(-0.91271577E-03, 0.28931061E-05) (-0.51599310E-20, 0.36084900E-22)
(-0.21526279E-05, 0.53917858E-06)
ROW 4
( 0.75297082E-19, 0.31639893E-20) (-0.22193321E-18,-0.27385160E-21)
( 0.91364255E-20, 0.33843640E-21) ( 0.25126623E-02, 0.63390011E-05)
( 0.18000087E-19, 0.20149747E-22) (-0.15965235E-03,-0.51989364E-06)
(-0.13736094E-20,-0.17130945E-22)
ROW 5
(-0.17602263E-07, 0.25564524E-07) (-0.58129462E-05, 0.14566631E-05)
(-0.91271577E-03, 0.28931061E-05) ( 0.18782391E-19, 0.21643601E-22)
(-0.12743180E-02, 0.27982638E-05) (-0.24567432E-19,-0.11469946E-23)
(-0.58418639E-03, 0.12650095E-05)
ROW 6
(-0.25903567E-20,-0.88533793E-22) (-0.53837602E-20, 0.55927597E-22)
(-0.49168356E-20, 0.36081718E-22) (-0.15965235E-03,-0.51989364E-06)
(-0.25720712E-19,-0.67952692E-24) ( 0.74372606E-03, 0.57861793E-06)
( 0.27340883E-19, 0.11318490E-22)
ROW 7
( 0.40261604E-11, 0.54922278E-10) (-0.50263792E-08, 0.68055564E-08)
(-0.21526279E-05, 0.53917858E-06) (-0.13010167E-20,-0.17455898E-22)
(-0.58418639E-03, 0.12650095E-05) ( 0.27263654E-19, 0.10644815E-22)
(-0.88772867E-03, 0.11293437E-05)
eigenphases
-0.3785947E-02 -0.1785888E-02 -0.7237985E-03 0.6021626E-04 0.7294327E-03
0.2526967E-02 0.3334924E-01
eigenphase sum 0.303702E-01 scattering length= -0.06470
eps+pi 0.317196E+01 eps+2*pi 0.631356E+01
MaxIter = 1 c.s. = 0.01814127 rmsk= 0.00015182 Abs eps 0.10000000E-05 Rel eps 0.00000000E+00
Time Now = 79.3890 Delta time = 0.0006 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.40000000E+01 eV ( 0.14699730E+00 AU)
Time Now = 79.3922 Delta time = 0.0032 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = DG 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 10
Maximum number of iterations (itmax) = -1
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 9
Number of asymptotic solutions on the right (NAsymR) = 7
Number of asymptotic solutions on the left (NAsymL) = 7
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 7
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 14
Higest l included in the K matrix (lna) = 10
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 15
Number of partial waves in the homogeneous solution (npHomo) = 9
Time Now = 79.3963 Delta time = 0.0042 Energy independent setup
Compute solution for E = 4.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190456E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190455E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190452E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190448E-16
For potential 3
Number of asymptotic regions = 64
Final point in integration = 0.16629188E+03 Angstroms
Time Now = 79.8649 Delta time = 0.4686 End SolveHomo
Final T matrix
ROW 1
( 0.47020890E-01, 0.22196622E-02) (-0.19398933E-02,-0.87032773E-04)
(-0.19877607E-04, 0.26347343E-05) (-0.59740172E-19,-0.30030441E-20)
(-0.26763896E-07, 0.37001078E-07) ( 0.14044057E-20, 0.78690196E-22)
( 0.16392602E-10, 0.10631330E-09)
ROW 2
(-0.19398933E-02,-0.87032773E-04) (-0.22376853E-02, 0.12072523E-04)
(-0.18150021E-02, 0.80618713E-05) ( 0.77187313E-20, 0.19344087E-21)
(-0.89164746E-05, 0.19507379E-05) (-0.25111363E-21,-0.96457187E-23)
(-0.10504572E-07, 0.12090576E-07)
ROW 3
(-0.19877607E-04, 0.26347343E-05) (-0.18150021E-02, 0.80618713E-05)
(-0.21777042E-02, 0.91533643E-05) (-0.39890480E-19,-0.68455720E-22)
(-0.10564840E-02, 0.38769346E-05) ( 0.33827277E-20, 0.36426944E-22)
(-0.33171289E-05, 0.72471421E-06)
ROW 4
(-0.59546391E-19,-0.29950979E-20) ( 0.86646275E-20, 0.19235127E-21)
(-0.39238703E-19,-0.68187729E-22) ( 0.28935934E-02, 0.84059163E-05)
( 0.23775398E-19, 0.83254915E-22) (-0.18155595E-03,-0.68167042E-06)
(-0.32736370E-20,-0.27972264E-22)
ROW 5
(-0.26763896E-07, 0.37001078E-07) (-0.89164746E-05, 0.19507379E-05)
(-0.10564840E-02, 0.38769346E-05) ( 0.25047015E-19, 0.84704880E-22)
(-0.14744490E-02, 0.37470795E-05) (-0.31533496E-19,-0.10020229E-22)
(-0.67587417E-03, 0.16941926E-05)
ROW 6
( 0.83267802E-21, 0.49505373E-22) ( 0.63988356E-21,-0.81793968E-23)
( 0.24221663E-20, 0.37105104E-22) (-0.18155595E-03,-0.68167042E-06)
(-0.32613945E-19,-0.89208198E-23) ( 0.86097466E-03, 0.77424100E-06)
( 0.32620610E-19, 0.17212896E-22)
ROW 7
( 0.16392602E-10, 0.10631330E-09) (-0.10504572E-07, 0.12090576E-07)
(-0.33171289E-05, 0.72471421E-06) (-0.20078187E-20,-0.26251560E-22)
(-0.67587417E-03, 0.16941926E-05) ( 0.31435199E-19, 0.16446478E-22)
(-0.10270171E-02, 0.15115866E-05)
eigenphases
-0.4279108E-02 -0.2023004E-02 -0.8006569E-03 0.1095225E-03 0.8448856E-03
0.2909699E-02 0.4716715E-01
eigenphase sum 0.439285E-01 scattering length= -0.08107
eps+pi 0.318552E+01 eps+2*pi 0.632711E+01
MaxIter = 1 c.s. = 0.02699493 rmsk= 0.00017564 Abs eps 0.10000000E-05 Rel eps 0.00000000E+00
Time Now = 79.8655 Delta time = 0.0006 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.50000000E+01 eV ( 0.18374663E+00 AU)
Time Now = 79.8687 Delta time = 0.0032 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = DG 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 10
Maximum number of iterations (itmax) = -1
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 9
Number of asymptotic solutions on the right (NAsymR) = 7
Number of asymptotic solutions on the left (NAsymL) = 7
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 7
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 14
Higest l included in the K matrix (lna) = 10
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 15
Number of partial waves in the homogeneous solution (npHomo) = 9
Time Now = 79.8729 Delta time = 0.0042 Energy independent setup
Compute solution for E = 5.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804250E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804250E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804249E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804248E-16
For potential 3
Number of asymptotic regions = 66
Final point in integration = 0.15437121E+03 Angstroms
Time Now = 80.3442 Delta time = 0.4713 End SolveHomo
Final T matrix
ROW 1
( 0.63185337E-01, 0.40106575E-02) (-0.14753454E-02,-0.90182394E-04)
(-0.21880945E-04, 0.16613162E-05) ( 0.29535186E-19, 0.23704372E-20)
(-0.25307696E-07, 0.42593838E-07) (-0.50330593E-20,-0.34168141E-21)
( 0.67944264E-10, 0.15255013E-09)
ROW 2
(-0.14753454E-02,-0.90182394E-04) (-0.22748853E-02, 0.11453028E-04)
(-0.20230585E-02, 0.95784319E-05) (-0.27025061E-18,-0.33271446E-21)
(-0.12392701E-04, 0.24442743E-05) ( 0.81289410E-20, 0.94774499E-22)
(-0.18390460E-07, 0.18846826E-07)
ROW 3
(-0.21880945E-04, 0.16613162E-05) (-0.20230585E-02, 0.95784319E-05)
(-0.24364933E-02, 0.11432079E-04) ( 0.14946558E-19, 0.56953253E-21)
(-0.11840877E-02, 0.48695616E-05) (-0.21376617E-19, 0.78497008E-22)
(-0.46396676E-05, 0.91326206E-06)
ROW 4
( 0.22999287E-19, 0.19365695E-20) (-0.27168462E-18,-0.32629568E-21)
( 0.15837913E-19, 0.57315880E-21) ( 0.32263677E-02, 0.10449517E-04)
(-0.62380924E-20,-0.20695218E-22) (-0.19989511E-03,-0.83784712E-06)
( 0.89545179E-20, 0.14855036E-22)
ROW 5
(-0.25307696E-07, 0.42593838E-07) (-0.12392701E-04, 0.24442743E-05)
(-0.11840877E-02, 0.48695616E-05) (-0.62516017E-20,-0.20872163E-22)
(-0.16517790E-02, 0.47039597E-05) (-0.56206981E-19, 0.34016426E-22)
(-0.75717390E-03, 0.21272245E-05)
ROW 6
(-0.42401543E-20,-0.29001830E-21) ( 0.86061770E-20, 0.92128668E-22)
(-0.20814907E-19, 0.76843976E-22) (-0.19989511E-03,-0.83784712E-06)
(-0.56493261E-19, 0.32805145E-22) ( 0.96501825E-03, 0.97121992E-06)
( 0.41972078E-19, 0.33302418E-22)
ROW 7
( 0.67944263E-10, 0.15255013E-09) (-0.18390460E-07, 0.18846826E-07)
(-0.46396676E-05, 0.91326206E-06) ( 0.10454757E-19, 0.18177717E-22)
(-0.75717390E-03, 0.21272245E-05) ( 0.41002527E-19, 0.32968085E-22)
(-0.11503672E-02, 0.18966875E-05)
eigenphases
-0.4670089E-02 -0.2211182E-02 -0.8486657E-03 0.1830931E-03 0.9474848E-03
0.3243925E-02 0.6338824E-01
eigenphase sum 0.600328E-01 scattering length= -0.09915
eps+pi 0.320163E+01 eps+2*pi 0.634322E+01
MaxIter = 1 c.s. = 0.03879587 rmsk= 0.00019674 Abs eps 0.10000000E-05 Rel eps 0.00000000E+00
Time Now = 80.3447 Delta time = 0.0006 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.60000000E+01 eV ( 0.22049596E+00 AU)
Time Now = 80.3479 Delta time = 0.0032 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = DG 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 10
Maximum number of iterations (itmax) = -1
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 9
Number of asymptotic solutions on the right (NAsymR) = 7
Number of asymptotic solutions on the left (NAsymL) = 7
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 7
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 14
Higest l included in the K matrix (lna) = 10
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 15
Number of partial waves in the homogeneous solution (npHomo) = 9
Time Now = 80.3521 Delta time = 0.0042 Energy independent setup
Compute solution for E = 6.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703696E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703694E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703691E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703685E-16
For potential 3
Number of asymptotic regions = 68
Final point in integration = 0.14526844E+03 Angstroms
Time Now = 80.8245 Delta time = 0.4724 End SolveHomo
Final T matrix
ROW 1
( 0.81314883E-01, 0.66569662E-02) (-0.73279739E-03,-0.58352155E-04)
(-0.19790227E-04, 0.59419257E-07) (-0.12403866E-18,-0.10302844E-19)
( 0.85521554E-11, 0.37656023E-07) ( 0.38676339E-19, 0.32126894E-20)
( 0.21212274E-09, 0.15845573E-09)
ROW 2
(-0.73279739E-03,-0.58352155E-04) (-0.21568994E-02, 0.10056535E-04)
(-0.22053203E-02, 0.10679864E-04) (-0.40897265E-18,-0.71326560E-21)
(-0.16160264E-04, 0.29318551E-05) ( 0.27146489E-19,-0.13831685E-21)
(-0.28729774E-07, 0.27009736E-07)
ROW 3
(-0.19790227E-04, 0.59419256E-07) (-0.22053203E-02, 0.10679864E-04)
(-0.26696472E-02, 0.13681991E-04) ( 0.10829403E-18, 0.92302777E-21)
(-0.13002965E-02, 0.58696041E-05) ( 0.76857030E-19,-0.10262166E-21)
(-0.61033891E-05, 0.11048755E-05)
ROW 4
(-0.12526850E-18,-0.10407077E-19) (-0.41039678E-18,-0.71330110E-21)
( 0.10774378E-18, 0.92604867E-21) ( 0.35246317E-02, 0.12469680E-04)
( 0.43800848E-19,-0.21335185E-22) (-0.21562617E-03,-0.98852239E-06)
(-0.23696103E-19,-0.99513702E-22)
ROW 5
( 0.85522064E-11, 0.37656023E-07) (-0.16160264E-04, 0.29318551E-05)
(-0.13002965E-02, 0.58696041E-05) ( 0.44241410E-19,-0.20420133E-22)
(-0.18129803E-02, 0.56688711E-05) (-0.81018628E-19,-0.82847610E-22)
(-0.83117978E-03, 0.25641835E-05)
ROW 6
( 0.39851848E-19, 0.33096782E-20) ( 0.28146251E-19,-0.14242936E-21)
( 0.77970206E-19,-0.10657332E-21) (-0.21562617E-03,-0.98852239E-06)
(-0.80981165E-19,-0.84422050E-22) ( 0.10597326E-02, 0.11695301E-05)
( 0.41069056E-19, 0.63618063E-22)
ROW 7
( 0.21212274E-09, 0.15845573E-09) (-0.28729774E-07, 0.27009736E-07)
(-0.61033891E-05, 0.11048755E-05) (-0.24768547E-19,-0.10226335E-21)
(-0.83117978E-03, 0.25641835E-05) ( 0.40855433E-19, 0.63930585E-22)
(-0.12624312E-02, 0.22846426E-05)
eigenphases
-0.4977845E-02 -0.2357678E-02 -0.8688466E-03 0.2958871E-03 0.1041013E-02
0.3543382E-02 0.8168418E-01
eigenphase sum 0.783601E-01 scattering length= -0.11824
eps+pi 0.321995E+01 eps+2*pi 0.636155E+01
MaxIter = 1 c.s. = 0.05348170 rmsk= 0.00021593 Abs eps 0.10000000E-05 Rel eps 0.00000000E+00
Time Now = 80.8251 Delta time = 0.0005 End ScatStab
+ Data Record ScatContSym - 'DU'
+ Command Scat
+
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.30000000E+01 eV ( 0.11024798E+00 AU)
Time Now = 80.8283 Delta time = 0.0032 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = DU 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 10
Maximum number of iterations (itmax) = -1
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 8
Number of asymptotic solutions on the right (NAsymR) = 5
Number of asymptotic solutions on the left (NAsymL) = 5
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 5
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 5
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 15
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 15
Number of partial waves in the homogeneous solution (npHomo) = 8
Time Now = 80.8325 Delta time = 0.0042 Energy independent setup
Compute solution for E = 3.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868769E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868769E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868768E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868767E-16
For potential 3
Number of asymptotic regions = 62
Final point in integration = 0.18302854E+03 Angstroms
Time Now = 81.1728 Delta time = 0.3403 End SolveHomo
Final T matrix
ROW 1
( 0.17544674E-02, 0.74363448E-05) (-0.20875882E-02, 0.95761891E-06)
(-0.10112880E-04, 0.24698027E-05) (-0.12050242E-19,-0.16054735E-21)
(-0.10555295E-07, 0.14505330E-07)
ROW 2
(-0.20875882E-02, 0.95761891E-06) (-0.22074381E-02, 0.10632952E-04)
(-0.11840601E-02, 0.44726641E-05) ( 0.58569275E-19,-0.87611630E-22)
(-0.34516104E-05, 0.86620659E-06)
ROW 3
(-0.10112880E-04, 0.24698027E-05) (-0.11840601E-02, 0.44726641E-05)
(-0.15499638E-02, 0.43258228E-05) ( 0.54292664E-19,-0.39254582E-22)
(-0.72200145E-03, 0.18873419E-05)
ROW 4
(-0.11837935E-19,-0.15891413E-21) ( 0.58107987E-19,-0.87028713E-22)
( 0.53747259E-19,-0.39240125E-22) ( 0.13764794E-02, 0.18946993E-05)
(-0.53696496E-19,-0.56086345E-22)
ROW 5
(-0.10555295E-07, 0.14505330E-07) (-0.34516104E-05, 0.86620659E-06)
(-0.72200145E-03, 0.18873419E-05) (-0.54561058E-19,-0.56756723E-22)
(-0.10583962E-02, 0.16415076E-05)
eigenphases
-0.3719671E-02 -0.1651532E-02 -0.3951573E-03 0.1376481E-02 0.2705005E-02
eigenphase sum-0.168487E-02 scattering length= 0.00359
eps+pi 0.313991E+01 eps+2*pi 0.628150E+01
MaxIter = 1 c.s. = 0.00041384 rmsk= 0.00025624 Abs eps 0.10000000E-05 Rel eps 0.00000000E+00
Time Now = 81.1731 Delta time = 0.0004 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.40000000E+01 eV ( 0.14699730E+00 AU)
Time Now = 81.1763 Delta time = 0.0032 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = DU 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 10
Maximum number of iterations (itmax) = -1
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 8
Number of asymptotic solutions on the right (NAsymR) = 5
Number of asymptotic solutions on the left (NAsymL) = 5
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 5
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 5
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 15
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 15
Number of partial waves in the homogeneous solution (npHomo) = 8
Time Now = 81.1805 Delta time = 0.0042 Energy independent setup
Compute solution for E = 4.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190456E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190455E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190452E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190448E-16
For potential 3
Number of asymptotic regions = 64
Final point in integration = 0.16629188E+03 Angstroms
Time Now = 81.5214 Delta time = 0.3409 End SolveHomo
Final T matrix
ROW 1
( 0.33633287E-02, 0.16843227E-04) (-0.23517479E-02,-0.19228157E-05)
(-0.15206720E-04, 0.31975505E-05) ( 0.22479929E-19, 0.17615663E-21)
(-0.21244923E-07, 0.25164338E-07)
ROW 2
(-0.23517479E-02,-0.19228157E-05) (-0.25368772E-02, 0.13842986E-04)
(-0.13697671E-02, 0.59716458E-05) (-0.28114495E-19,-0.14523865E-21)
(-0.53142718E-05, 0.11645507E-05)
ROW 3
(-0.15206720E-04, 0.31975505E-05) (-0.13697671E-02, 0.59716458E-05)
(-0.17932963E-02, 0.57905949E-05) ( 0.87106538E-19, 0.73108256E-22)
(-0.83552649E-03, 0.25289671E-05)
ROW 4
( 0.21940621E-19, 0.17069920E-21) (-0.26934362E-19,-0.14602435E-21)
( 0.87789812E-19, 0.71200959E-22) ( 0.15903243E-02, 0.25291377E-05)
(-0.62786341E-19,-0.96161355E-22)
ROW 5
(-0.21244922E-07, 0.25164338E-07) (-0.53142718E-05, 0.11645507E-05)
(-0.83552649E-03, 0.25289671E-05) (-0.62978155E-19,-0.95654316E-22)
(-0.12247532E-02, 0.21981657E-05)
eigenphases
-0.4160995E-02 -0.1839947E-02 -0.4105348E-03 0.1590327E-02 0.4219877E-02
eigenphase sum-0.601273E-03 scattering length= 0.00111
eps+pi 0.314099E+01 eps+2*pi 0.628258E+01
MaxIter = 1 c.s. = 0.00049319 rmsk= 0.00029652 Abs eps 0.10000000E-05 Rel eps 0.00000000E+00
Time Now = 81.5218 Delta time = 0.0004 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.50000000E+01 eV ( 0.18374663E+00 AU)
Time Now = 81.5250 Delta time = 0.0032 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = DU 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 10
Maximum number of iterations (itmax) = -1
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 8
Number of asymptotic solutions on the right (NAsymR) = 5
Number of asymptotic solutions on the left (NAsymL) = 5
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 5
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 5
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 15
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 15
Number of partial waves in the homogeneous solution (npHomo) = 8
Time Now = 81.5292 Delta time = 0.0042 Energy independent setup
Compute solution for E = 5.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804250E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804250E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804249E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804248E-16
For potential 3
Number of asymptotic regions = 66
Final point in integration = 0.15437121E+03 Angstroms
Time Now = 81.8728 Delta time = 0.3436 End SolveHomo
Final T matrix
ROW 1
( 0.56660309E-02, 0.38563283E-04) (-0.25411416E-02,-0.72124368E-05)
(-0.20556411E-04, 0.38235173E-05) ( 0.16745720E-18, 0.13902691E-20)
(-0.35201257E-07, 0.37967521E-07)
ROW 2
(-0.25411416E-02,-0.72124368E-05) (-0.28154995E-02, 0.16738560E-04)
(-0.15341700E-02, 0.74605846E-05) (-0.59224004E-19,-0.88603011E-21)
(-0.74249094E-05, 0.14677393E-05)
ROW 3
(-0.20556411E-04, 0.38235173E-05) (-0.15341700E-02, 0.74605846E-05)
(-0.20087635E-02, 0.72660971E-05) ( 0.34083254E-18, 0.13941902E-21)
(-0.93634028E-03, 0.31770914E-05)
ROW 4
( 0.16793997E-18, 0.13886602E-20) (-0.57193387E-19,-0.89256461E-21)
( 0.34291773E-18, 0.13535632E-21) ( 0.17789098E-02, 0.31645301E-05)
(-0.13871690E-18,-0.37710074E-21)
ROW 5
(-0.35201257E-07, 0.37967521E-07) (-0.74249094E-05, 0.14677393E-05)
(-0.93634028E-03, 0.31770914E-05) (-0.13920611E-18,-0.37533217E-21)
(-0.13721192E-02, 0.27595191E-05)
eigenphases
-0.4516127E-02 -0.1988606E-02 -0.4135597E-03 0.1778914E-02 0.6388049E-02
eigenphase sum 0.124867E-02 scattering length= -0.00206
eps+pi 0.314284E+01 eps+2*pi 0.628443E+01
MaxIter = 1 c.s. = 0.00065585 rmsk= 0.00033224 Abs eps 0.10000000E-05 Rel eps 0.00000000E+00
Time Now = 81.8732 Delta time = 0.0004 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.60000000E+01 eV ( 0.22049596E+00 AU)
Time Now = 81.8764 Delta time = 0.0032 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = DU 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 10
Maximum number of iterations (itmax) = -1
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 8
Number of asymptotic solutions on the right (NAsymR) = 5
Number of asymptotic solutions on the left (NAsymL) = 5
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 5
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 5
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 15
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 15
Number of partial waves in the homogeneous solution (npHomo) = 8
Time Now = 81.8806 Delta time = 0.0042 Energy independent setup
Compute solution for E = 6.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703696E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703694E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703691E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703685E-16
For potential 3
Number of asymptotic regions = 68
Final point in integration = 0.14526844E+03 Angstroms
Time Now = 82.2245 Delta time = 0.3439 End SolveHomo
Final T matrix
ROW 1
( 0.87150222E-02, 0.83023057E-04) (-0.26577511E-02,-0.15014189E-04)
(-0.25827866E-04, 0.43056721E-05) ( 0.12118925E-18, 0.53542763E-21)
(-0.50920905E-07, 0.52103682E-07)
ROW 2
(-0.26577511E-02,-0.15014189E-04) (-0.30500196E-02, 0.19200176E-04)
(-0.16831946E-02, 0.89231753E-05) ( 0.28382271E-18,-0.81188503E-21)
(-0.97529383E-05, 0.17752612E-05)
ROW 3
(-0.25827866E-04, 0.43056721E-05) (-0.16831946E-02, 0.89231753E-05)
(-0.22044601E-02, 0.87507870E-05) ( 0.10615742E-18,-0.37641201E-21)
(-0.10281741E-02, 0.38315653E-05)
ROW 4
( 0.12071453E-18, 0.52850282E-21) ( 0.28452228E-18,-0.81153239E-21)
( 0.10624410E-18,-0.37690755E-21) ( 0.19495872E-02, 0.38009046E-05)
(-0.12858299E-18,-0.16904951E-21)
ROW 5
(-0.50920905E-07, 0.52103682E-07) (-0.97529383E-05, 0.17752612E-05)
(-0.10281741E-02, 0.38315653E-05) (-0.12791011E-18,-0.16865516E-21)
(-0.15060842E-02, 0.33255555E-05)
eigenphases
-0.4818555E-02 -0.2113438E-02 -0.4108544E-03 0.1949592E-02 0.9297761E-02
eigenphase sum 0.390451E-02 scattering length= -0.00588
eps+pi 0.314550E+01 eps+2*pi 0.628709E+01
MaxIter = 1 c.s. = 0.00094240 rmsk= 0.00036472 Abs eps 0.10000000E-05 Rel eps 0.00000000E+00
Time Now = 82.2249 Delta time = 0.0004 End ScatStab
+ Data Record ScatContSym - 'FG'
+ Command Scat
+
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.30000000E+01 eV ( 0.11024798E+00 AU)
Time Now = 82.2281 Delta time = 0.0033 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = FG 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 10
Maximum number of iterations (itmax) = -1
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 8
Number of asymptotic solutions on the right (NAsymR) = 6
Number of asymptotic solutions on the left (NAsymL) = 6
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 6
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 6
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 14
Higest l included in the K matrix (lna) = 10
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 15
Number of partial waves in the homogeneous solution (npHomo) = 8
Time Now = 82.2323 Delta time = 0.0042 Energy independent setup
Compute solution for E = 3.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868769E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868769E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868768E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868767E-16
For potential 3
Number of asymptotic regions = 62
Final point in integration = 0.18302854E+03 Angstroms
Time Now = 82.6177 Delta time = 0.3854 End SolveHomo
Final T matrix
ROW 1
( 0.22792075E-02, 0.66486100E-05) (-0.12057191E-02,-0.16494296E-05)
(-0.80273930E-19,-0.42933505E-21) (-0.40781378E-05, 0.97648257E-06)
( 0.22485590E-19, 0.79535569E-22) (-0.32884396E-08, 0.44157603E-08)
ROW 2
(-0.12057191E-02,-0.16494296E-05) (-0.90846006E-03, 0.29422711E-05)
( 0.93721046E-19, 0.19094142E-21) (-0.81436830E-03, 0.15186358E-05)
( 0.42427690E-21,-0.62476181E-22) (-0.18139842E-05, 0.44901209E-06)
ROW 3
(-0.81202312E-19,-0.43552682E-21) ( 0.95658646E-19, 0.19548903E-21)
( 0.15893342E-02, 0.25957478E-05) (-0.40141245E-19,-0.10798432E-21)
(-0.26411681E-03,-0.50959708E-06) ( 0.19042469E-20, 0.31774256E-22)
ROW 4
(-0.40781378E-05, 0.97648257E-06) (-0.81436830E-03, 0.15186358E-05)
(-0.37394913E-19,-0.10375565E-21) (-0.94907689E-03, 0.18638978E-05)
( 0.12797134E-19, 0.17208818E-22) (-0.54765948E-03, 0.93201775E-06)
ROW 5
( 0.23527616E-19, 0.81932467E-22) ( 0.89971828E-21,-0.65402750E-22)
(-0.26411681E-03,-0.50959708E-06) ( 0.13895037E-19, 0.18657838E-22)
( 0.34009872E-03, 0.18542513E-06) (-0.31673343E-19, 0.48697734E-23)
ROW 6
(-0.32884396E-08, 0.44157603E-08) (-0.18139842E-05, 0.44901209E-06)
( 0.79737601E-21, 0.28484499E-22) (-0.54765948E-03, 0.93201775E-06)
(-0.28416398E-19, 0.44291059E-23) (-0.75003960E-03, 0.86249541E-06)
eigenphases
-0.2031332E-02 -0.9387421E-03 -0.6124863E-04 0.2865535E-03 0.1642882E-02
0.2702961E-02
eigenphase sum 0.160107E-02 scattering length= -0.00341
eps+pi 0.314319E+01 eps+2*pi 0.628479E+01
MaxIter = 1 c.s. = 0.00024096 rmsk= 0.00015478 Abs eps 0.10000000E-05 Rel eps 0.00000000E+00
Time Now = 82.6182 Delta time = 0.0005 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.40000000E+01 eV ( 0.14699730E+00 AU)
Time Now = 82.6214 Delta time = 0.0032 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = FG 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 10
Maximum number of iterations (itmax) = -1
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 8
Number of asymptotic solutions on the right (NAsymR) = 6
Number of asymptotic solutions on the left (NAsymL) = 6
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 6
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 6
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 14
Higest l included in the K matrix (lna) = 10
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 15
Number of partial waves in the homogeneous solution (npHomo) = 8
Time Now = 82.6256 Delta time = 0.0042 Energy independent setup
Compute solution for E = 4.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190456E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190455E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190452E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190448E-16
For potential 3
Number of asymptotic regions = 64
Final point in integration = 0.16629188E+03 Angstroms
Time Now = 83.0099 Delta time = 0.3843 End SolveHomo
Final T matrix
ROW 1
( 0.27890604E-02, 0.96520510E-05) (-0.13685957E-02,-0.23921110E-05)
( 0.10706087E-18, 0.56550845E-21) (-0.61950535E-05, 0.12746780E-05)
(-0.46547617E-20,-0.61944782E-22) (-0.67884339E-08, 0.77223117E-08)
ROW 2
(-0.13685957E-02,-0.23921110E-05) (-0.10369735E-02, 0.38301807E-05)
(-0.50147142E-19,-0.16893106E-21) (-0.93903146E-03, 0.20127670E-05)
( 0.10793233E-19, 0.68246922E-23) (-0.27877869E-05, 0.59947216E-06)
ROW 3
( 0.10489517E-18, 0.55247588E-21) (-0.48042286E-19,-0.16562503E-21)
( 0.18375285E-02, 0.34675299E-05) (-0.21227809E-19, 0.25402370E-22)
(-0.30167283E-03,-0.67364525E-06) ( 0.14678762E-20, 0.24876181E-22)
ROW 4
(-0.61950535E-05, 0.12746780E-05) (-0.93903146E-03, 0.20127670E-05)
(-0.22361656E-19, 0.26812977E-22) (-0.10955581E-02, 0.24824214E-05)
( 0.83495828E-20, 0.11220085E-22) (-0.63272586E-03, 0.12443918E-05)
ROW 5
(-0.42410029E-20,-0.61225205E-22) ( 0.11709661E-19, 0.54616699E-23)
(-0.30167283E-03,-0.67364525E-06) ( 0.78972733E-20, 0.10642523E-22)
( 0.39549574E-03, 0.24742390E-06) (-0.32773693E-19, 0.99810660E-23)
ROW 6
(-0.67884339E-08, 0.77223117E-08) (-0.27877869E-05, 0.59947216E-06)
( 0.79584840E-21, 0.24798970E-22) (-0.63272586E-03, 0.12443918E-05)
(-0.32282225E-19, 0.96684347E-23) (-0.86701098E-03, 0.11520611E-05)
eigenphases
-0.2328317E-02 -0.1070201E-02 -0.5953919E-04 0.3349297E-03 0.1898099E-02
0.3247588E-02
eigenphase sum 0.202256E-02 scattering length= -0.00373
eps+pi 0.314362E+01 eps+2*pi 0.628521E+01
MaxIter = 1 c.s. = 0.00024934 rmsk= 0.00017889 Abs eps 0.10000000E-05 Rel eps 0.00000000E+00
Time Now = 83.0104 Delta time = 0.0005 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.50000000E+01 eV ( 0.18374663E+00 AU)
Time Now = 83.0136 Delta time = 0.0032 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = FG 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 10
Maximum number of iterations (itmax) = -1
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 8
Number of asymptotic solutions on the right (NAsymR) = 6
Number of asymptotic solutions on the left (NAsymL) = 6
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 6
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 6
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 14
Higest l included in the K matrix (lna) = 10
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 15
Number of partial waves in the homogeneous solution (npHomo) = 8
Time Now = 83.0178 Delta time = 0.0042 Energy independent setup
Compute solution for E = 5.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804250E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804250E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804249E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804248E-16
For potential 3
Number of asymptotic regions = 66
Final point in integration = 0.15437121E+03 Angstroms
Time Now = 83.4035 Delta time = 0.3858 End SolveHomo
Final T matrix
ROW 1
( 0.33358716E-02, 0.13384638E-04) (-0.15021097E-02,-0.32816750E-05)
( 0.18579313E-19, 0.18873029E-21) (-0.85283000E-05, 0.15568306E-05)
(-0.10620784E-19,-0.83467960E-22) (-0.11742571E-07, 0.11850507E-07)
ROW 2
(-0.15021097E-02,-0.32816750E-05) (-0.11452455E-02, 0.46671179E-05)
(-0.55795386E-19, 0.57710233E-22) (-0.10484000E-02, 0.24999500E-05)
( 0.25069064E-19, 0.84381847E-22) (-0.38888445E-05, 0.75035306E-06)
ROW 3
( 0.19549175E-19, 0.19420537E-21) (-0.55848101E-19, 0.56539184E-22)
( 0.20569316E-02, 0.43422929E-05) (-0.13812211E-18,-0.38548450E-22)
(-0.33362521E-03,-0.83480577E-06) ( 0.48149690E-20, 0.11369204E-21)
ROW 4
(-0.85283000E-05, 0.15568306E-05) (-0.10484000E-02, 0.24999500E-05)
(-0.13817977E-18,-0.38493512E-22) (-0.12244334E-02, 0.30995112E-05)
(-0.64131517E-19, 0.92541252E-22) (-0.70784032E-03, 0.15576371E-05)
ROW 5
(-0.11118413E-19,-0.83890743E-22) ( 0.23883567E-19, 0.86180489E-22)
(-0.33362521E-03,-0.83480577E-06) (-0.64328169E-19, 0.93480877E-22)
( 0.44528304E-03, 0.30958356E-06) (-0.31395104E-19, 0.60319447E-22)
ROW 6
(-0.11742571E-07, 0.11850507E-07) (-0.38888445E-05, 0.75035306E-06)
( 0.45104558E-20, 0.11360986E-21) (-0.70784032E-03, 0.15576371E-05)
(-0.32018812E-19, 0.60604707E-22) (-0.97034258E-03, 0.14426228E-05)
eigenphases
-0.2583084E-02 -0.1179873E-02 -0.5257091E-04 0.3789499E-03 0.2123271E-02
0.3811402E-02
eigenphase sum 0.249810E-02 scattering length= -0.00412
eps+pi 0.314409E+01 eps+2*pi 0.628568E+01
MaxIter = 1 c.s. = 0.00026089 rmsk= 0.00020018 Abs eps 0.10000000E-05 Rel eps 0.00000000E+00
Time Now = 83.4040 Delta time = 0.0004 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.60000000E+01 eV ( 0.22049596E+00 AU)
Time Now = 83.4072 Delta time = 0.0032 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = FG 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 10
Maximum number of iterations (itmax) = -1
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 8
Number of asymptotic solutions on the right (NAsymR) = 6
Number of asymptotic solutions on the left (NAsymL) = 6
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 6
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 6
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 14
Higest l included in the K matrix (lna) = 10
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 15
Number of partial waves in the homogeneous solution (npHomo) = 8
Time Now = 83.4114 Delta time = 0.0042 Energy independent setup
Compute solution for E = 6.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703696E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703694E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703691E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703685E-16
For potential 3
Number of asymptotic regions = 68
Final point in integration = 0.14526844E+03 Angstroms
Time Now = 83.7989 Delta time = 0.3876 End SolveHomo
Final T matrix
ROW 1
( 0.39467620E-02, 0.18176750E-04) (-0.16122486E-02,-0.43547855E-05)
(-0.63824130E-19,-0.62127578E-21) (-0.11016663E-04, 0.18203333E-05)
( 0.50670949E-19, 0.22989580E-21) (-0.18128009E-07, 0.16721476E-07)
ROW 2
(-0.16122486E-02,-0.43547855E-05) (-0.12379226E-02, 0.54471394E-05)
( 0.12926894E-18, 0.37120878E-21) (-0.11468466E-02, 0.29790870E-05)
( 0.11445148E-19,-0.95704259E-22) (-0.51020278E-05, 0.90166085E-06)
ROW 3
(-0.63427244E-19,-0.61852526E-21) ( 0.12933164E-18, 0.36938905E-21)
( 0.22559203E-02, 0.52198917E-05) (-0.12178139E-18,-0.25789869E-21)
(-0.36150681E-03,-0.99309849E-06) ( 0.15428529E-19, 0.12226808E-21)
ROW 4
(-0.11016663E-04, 0.18203333E-05) (-0.11468466E-02, 0.29790870E-05)
(-0.12287727E-18,-0.25875970E-21) (-0.13407532E-02, 0.37150980E-05)
(-0.35854799E-19, 0.83989839E-22) (-0.77593223E-03, 0.18717807E-05)
ROW 5
( 0.49559329E-19, 0.22489073E-21) ( 0.11404145E-19,-0.93314707E-22)
(-0.36150681E-03,-0.99309849E-06) (-0.36375782E-19, 0.82859531E-22)
( 0.49117301E-03, 0.37193923E-06) (-0.27778934E-19, 0.38500769E-22)
ROW 6
(-0.18128009E-07, 0.16721476E-07) (-0.51020278E-05, 0.90166085E-06)
( 0.15101223E-19, 0.12330448E-21) (-0.77593223E-03, 0.18717807E-05)
(-0.29371876E-19, 0.39127078E-22) (-0.10639882E-02, 0.17341750E-05)
eigenphases
-0.2806738E-02 -0.1272810E-02 -0.4054644E-04 0.4199900E-03 0.2327112E-02
0.4424234E-02
eigenphase sum 0.305124E-02 scattering length= -0.00459
eps+pi 0.314464E+01 eps+2*pi 0.628624E+01
MaxIter = 1 c.s. = 0.00027661 rmsk= 0.00021948 Abs eps 0.10000000E-05 Rel eps 0.00000000E+00
Time Now = 83.7994 Delta time = 0.0004 End ScatStab
+ Data Record ScatContSym - 'FU'
+ Command Scat
+
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.30000000E+01 eV ( 0.11024798E+00 AU)
Time Now = 83.8026 Delta time = 0.0032 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = FU 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 10
Maximum number of iterations (itmax) = -1
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 9
Number of asymptotic solutions on the right (NAsymR) = 6
Number of asymptotic solutions on the left (NAsymL) = 6
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 6
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 6
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 15
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 15
Number of partial waves in the homogeneous solution (npHomo) = 9
Time Now = 83.8068 Delta time = 0.0042 Energy independent setup
Compute solution for E = 3.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868769E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868769E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868768E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868767E-16
For potential 3
Number of asymptotic regions = 62
Final point in integration = 0.18302854E+03 Angstroms
Time Now = 84.2136 Delta time = 0.4067 End SolveHomo
Final T matrix
ROW 1
( 0.12197161E-01, 0.15032422E-03) (-0.12371892E-02,-0.14750707E-04)
( 0.10644903E-17, 0.16566015E-19) (-0.54208244E-05, 0.11809249E-05)
(-0.39005191E-19,-0.73460646E-21) (-0.51176821E-08, 0.69053645E-08)
ROW 2
(-0.12371892E-02,-0.14750707E-04) (-0.27182873E-03, 0.26116090E-05)
(-0.17147393E-18,-0.16578076E-20) (-0.10034177E-02, 0.12921599E-05)
(-0.42784534E-20,-0.69410429E-22) (-0.27253994E-05, 0.66925457E-06)
ROW 3
( 0.10619067E-17, 0.16526363E-19) (-0.17128834E-18,-0.16582461E-20)
( 0.31546268E-02, 0.99996297E-05) (-0.14821911E-18,-0.19187310E-21)
(-0.21876641E-03,-0.86018657E-06) ( 0.98143203E-20, 0.17450059E-21)
ROW 4
(-0.54208244E-05, 0.11809249E-05) (-0.10034177E-02, 0.12921599E-05)
(-0.15233241E-18,-0.20176839E-21) (-0.10074530E-02, 0.24626297E-05)
( 0.15316145E-18, 0.16225630E-21) (-0.66391344E-03, 0.12369678E-05)
ROW 5
(-0.40239773E-19,-0.75032133E-21) (-0.40631998E-20,-0.66574957E-22)
(-0.21876641E-03,-0.86018657E-06) ( 0.15193123E-18, 0.16269353E-21)
( 0.77731786E-03, 0.65208296E-06) (-0.24240820E-18,-0.85006736E-22)
ROW 6
(-0.51176820E-08, 0.69053645E-08) (-0.27253994E-05, 0.66925457E-06)
( 0.11269842E-19, 0.18016790E-21) (-0.66391344E-03, 0.12369678E-05)
(-0.24050542E-18,-0.86282621E-22) (-0.85156604E-03, 0.11659565E-05)
eigenphases
-0.2008835E-02 -0.7175049E-03 0.4732661E-03 0.7573543E-03 0.3174612E-02
0.1232063E-01
eigenphase sum 0.139995E-01 scattering length= -0.02982
eps+pi 0.315559E+01 eps+2*pi 0.629718E+01
MaxIter = 1 c.s. = 0.00266864 rmsk= 0.00017997 Abs eps 0.10000000E-05 Rel eps 0.00000000E+00
Time Now = 84.2140 Delta time = 0.0004 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.40000000E+01 eV ( 0.14699730E+00 AU)
Time Now = 84.2172 Delta time = 0.0032 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = FU 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 10
Maximum number of iterations (itmax) = -1
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 9
Number of asymptotic solutions on the right (NAsymR) = 6
Number of asymptotic solutions on the left (NAsymL) = 6
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 6
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 6
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 15
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 15
Number of partial waves in the homogeneous solution (npHomo) = 9
Time Now = 84.2214 Delta time = 0.0042 Energy independent setup
Compute solution for E = 4.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190456E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190455E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190452E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190448E-16
For potential 3
Number of asymptotic regions = 64
Final point in integration = 0.16629188E+03 Angstroms
Time Now = 84.6308 Delta time = 0.4094 End SolveHomo
Final T matrix
ROW 1
( 0.14514880E-01, 0.21252291E-03) (-0.13399876E-02,-0.19080350E-04)
(-0.16494792E-18,-0.35552850E-20) (-0.79753477E-05, 0.14380560E-05)
( 0.23307817E-19, 0.42203646E-21) (-0.10000876E-07, 0.11561960E-07)
ROW 2
(-0.13399876E-02,-0.19080350E-04) (-0.27189136E-03, 0.31980445E-05)
( 0.41602911E-18, 0.18928713E-20) (-0.11524572E-02, 0.16642470E-05)
(-0.17370976E-19,-0.37008566E-21) (-0.41758871E-05, 0.88871746E-06)
ROW 3
(-0.16430291E-18,-0.35439585E-20) ( 0.41598182E-18, 0.18952497E-20)
( 0.36306051E-02, 0.13242960E-04) (-0.23733817E-18,-0.11235904E-20)
(-0.24797186E-03,-0.11237877E-05) ( 0.13824062E-19, 0.28661244E-21)
ROW 4
(-0.79753477E-05, 0.14380560E-05) (-0.11524572E-02, 0.16642470E-05)
(-0.23442503E-18,-0.11150290E-20) (-0.11601567E-02, 0.32618503E-05)
( 0.19603080E-18, 0.24218965E-21) (-0.76658147E-03, 0.16485820E-05)
ROW 5
( 0.25189941E-19, 0.45118383E-21) (-0.17582962E-19,-0.37244694E-21)
(-0.24797186E-03,-0.11237877E-05) ( 0.19578931E-18, 0.24406640E-21)
( 0.90124699E-03, 0.87373820E-06) (-0.28156195E-18,-0.13011100E-21)
ROW 6
(-0.10000876E-07, 0.11561960E-07) (-0.41758871E-05, 0.88871746E-06)
( 0.11901579E-19, 0.27901216E-21) (-0.76658147E-03, 0.16485820E-05)
(-0.28043682E-18,-0.12991349E-21) (-0.98411625E-03, 0.15561553E-05)
eigenphases
-0.2301007E-02 -0.8111796E-03 0.5749861E-03 0.8789013E-03 0.3652984E-02
0.1463800E-01
eigenphase sum 0.166327E-01 scattering length= -0.03068
eps+pi 0.315823E+01 eps+2*pi 0.629982E+01
MaxIter = 1 c.s. = 0.00280869 rmsk= 0.00020791 Abs eps 0.10000000E-05 Rel eps 0.00000000E+00
Time Now = 84.6312 Delta time = 0.0005 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.50000000E+01 eV ( 0.18374663E+00 AU)
Time Now = 84.6345 Delta time = 0.0032 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = FU 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 10
Maximum number of iterations (itmax) = -1
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 9
Number of asymptotic solutions on the right (NAsymR) = 6
Number of asymptotic solutions on the left (NAsymL) = 6
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 6
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 6
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 15
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 15
Number of partial waves in the homogeneous solution (npHomo) = 9
Time Now = 84.6387 Delta time = 0.0042 Energy independent setup
Compute solution for E = 5.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804250E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804250E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804249E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804248E-16
For potential 3
Number of asymptotic regions = 66
Final point in integration = 0.15437121E+03 Angstroms
Time Now = 85.0484 Delta time = 0.4097 End SolveHomo
Final T matrix
ROW 1
( 0.16934192E-01, 0.28878547E-03) (-0.13908827E-02,-0.23196919E-04)
( 0.54201093E-18, 0.11085304E-19) (-0.10556405E-04, 0.16176899E-05)
(-0.39121288E-18,-0.78021022E-20) (-0.16075749E-07, 0.16852357E-07)
ROW 2
(-0.13908827E-02,-0.23196919E-04) (-0.25150092E-03, 0.36405351E-05)
( 0.28706988E-18, 0.63868957E-21) (-0.12814591E-02, 0.19993758E-05)
( 0.45467967E-18, 0.90523180E-21) (-0.58063380E-05, 0.11062834E-05)
ROW 3
( 0.54149890E-18, 0.11073459E-19) ( 0.28781279E-18, 0.64573439E-21)
( 0.40455073E-02, 0.16440461E-04) (-0.33559010E-18,-0.11535333E-20)
(-0.27213897E-03,-0.13762780E-05) (-0.14657077E-18,-0.21776474E-22)
ROW 4
(-0.10556405E-04, 0.16176899E-05) (-0.12814591E-02, 0.19993758E-05)
(-0.33285285E-18,-0.11426907E-20) (-0.12934068E-02, 0.40498768E-05)
(-0.70830378E-19,-0.78071050E-22) (-0.85714612E-03, 0.20598713E-05)
ROW 5
(-0.39086690E-18,-0.77956634E-20) ( 0.45460695E-18, 0.90297297E-21)
(-0.27213897E-03,-0.13762780E-05) (-0.69643814E-19,-0.77490131E-22)
( 0.10116658E-02, 0.10975303E-05) (-0.45500364E-18, 0.13762933E-21)
ROW 6
(-0.16075749E-07, 0.16852357E-07) (-0.58063380E-05, 0.11062834E-05)
(-0.14895040E-18,-0.31150866E-22) (-0.85714612E-03, 0.20598713E-05)
(-0.45490942E-18, 0.13928515E-21) (-0.11010693E-02, 0.19470961E-05)
eigenphases
-0.2551230E-02 -0.8862108E-03 0.6791462E-03 0.9874486E-03 0.4069770E-02
0.1704980E-01
eigenphase sum 0.193487E-01 scattering length= -0.03192
eps+pi 0.316094E+01 eps+2*pi 0.630253E+01
MaxIter = 1 c.s. = 0.00302549 rmsk= 0.00023256 Abs eps 0.10000000E-05 Rel eps 0.00000000E+00
Time Now = 85.0488 Delta time = 0.0005 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.60000000E+01 eV ( 0.22049596E+00 AU)
Time Now = 85.0521 Delta time = 0.0032 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = FU 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 10
Maximum number of iterations (itmax) = -1
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 9
Number of asymptotic solutions on the right (NAsymR) = 6
Number of asymptotic solutions on the left (NAsymL) = 6
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 6
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 6
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 15
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 15
Number of partial waves in the homogeneous solution (npHomo) = 9
Time Now = 85.0563 Delta time = 0.0042 Energy independent setup
Compute solution for E = 6.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703696E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703694E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703691E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703685E-16
For potential 3
Number of asymptotic regions = 68
Final point in integration = 0.14526844E+03 Angstroms
Time Now = 85.4668 Delta time = 0.4106 End SolveHomo
Final T matrix
ROW 1
( 0.19545944E-01, 0.38413864E-03) (-0.13950764E-02,-0.26968347E-04)
( 0.37853866E-18, 0.91596426E-20) (-0.12993949E-04, 0.17121620E-05)
(-0.17564788E-18,-0.37123648E-20) (-0.22493721E-07, 0.22356349E-07)
ROW 2
(-0.13950764E-02,-0.26968347E-04) (-0.20935339E-03, 0.39389569E-05)
(-0.19232454E-19, 0.14315179E-21) (-0.13957373E-02, 0.22890825E-05)
(-0.21916835E-19, 0.62645271E-23) (-0.75903377E-05, 0.13215224E-05)
ROW 3
( 0.37750883E-18, 0.91382599E-20) (-0.22033226E-19, 0.13119951E-21)
( 0.44166650E-02, 0.19592919E-04) (-0.53398695E-18,-0.17092592E-20)
(-0.29258062E-03,-0.16177946E-05) ( 0.88947832E-19, 0.89536448E-21)
ROW 4
(-0.12993949E-04, 0.17121620E-05) (-0.13957373E-02, 0.22890825E-05)
(-0.53496228E-18,-0.17161999E-20) (-0.14126208E-02, 0.48256824E-05)
( 0.16299938E-18, 0.48634798E-21) (-0.93909319E-03, 0.24706500E-05)
ROW 5
(-0.17362626E-18,-0.36714304E-20) (-0.21086715E-19, 0.62605024E-23)
(-0.29258062E-03,-0.16177946E-05) ( 0.16211401E-18, 0.48667199E-21)
( 0.11126172E-02, 0.13235249E-05) (-0.36991622E-18,-0.14320080E-21)
ROW 6
(-0.22493721E-07, 0.22356349E-07) (-0.75903377E-05, 0.13215224E-05)
( 0.88765753E-19, 0.89519846E-21) (-0.93909319E-03, 0.24706500E-05)
(-0.36828848E-18,-0.14412621E-21) (-0.12069647E-02, 0.23387307E-05)
eigenphases
-0.2770334E-02 -0.9464374E-03 0.7894429E-03 0.1086909E-02 0.4442432E-02
0.1964938E-01
eigenphase sum 0.222514E-01 scattering length= -0.03351
eps+pi 0.316384E+01 eps+2*pi 0.630544E+01
MaxIter = 1 c.s. = 0.00332078 rmsk= 0.00025488 Abs eps 0.10000000E-05 Rel eps 0.00000000E+00
Time Now = 85.4673 Delta time = 0.0005 End ScatStab
+ Data Record ScatContSym - 'GG'
+ Command Scat
+
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.30000000E+01 eV ( 0.11024798E+00 AU)
Time Now = 85.4705 Delta time = 0.0032 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = GG 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 10
Maximum number of iterations (itmax) = -1
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 7
Number of asymptotic solutions on the right (NAsymR) = 7
Number of asymptotic solutions on the left (NAsymL) = 7
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 7
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 10
Higest l included in the K matrix (lna) = 10
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 15
Number of partial waves in the homogeneous solution (npHomo) = 7
Time Now = 85.4748 Delta time = 0.0042 Energy independent setup
Compute solution for E = 3.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868769E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868769E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868768E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868767E-16
For potential 3
Number of asymptotic regions = 62
Final point in integration = 0.18302854E+03 Angstroms
Time Now = 85.9212 Delta time = 0.4465 End SolveHomo
Final T matrix
ROW 1
( 0.77428230E-02, 0.60486599E-04) (-0.84691286E-18,-0.10648343E-19)
(-0.72910293E-03,-0.59571982E-05) (-0.13018201E-18,-0.69963719E-22)
(-0.21384978E-05, 0.48018998E-06) (-0.48819298E-20, 0.20677355E-22)
(-0.15508272E-08, 0.20623829E-08)
ROW 2
(-0.84465444E-18,-0.10624918E-19) ( 0.40773462E-02, 0.16721666E-04)
( 0.93220988E-18, 0.51712300E-20) (-0.31085690E-03,-0.15087476E-05)
(-0.34204071E-19,-0.11323771E-20) (-0.46726718E-06, 0.10839708E-06)
( 0.21819355E-20, 0.40161902E-22)
ROW 3
(-0.72910293E-03,-0.59571982E-05) ( 0.92905357E-18, 0.51574802E-20)
( 0.42925305E-03, 0.11780378E-05) (-0.10652636E-17,-0.22997459E-20)
(-0.67981586E-03, 0.48121348E-07) (-0.14699633E-19, 0.73029526E-21)
(-0.13885478E-05, 0.33802762E-06)
ROW 4
(-0.12704747E-18,-0.44818917E-22) (-0.31085690E-03,-0.15087476E-05)
(-0.10644046E-17,-0.22998027E-20) ( 0.77661359E-03, 0.82565229E-06)
( 0.12131490E-17, 0.12884909E-20) (-0.35480781E-03,-0.27115063E-06)
(-0.55360308E-19,-0.94460529E-21)
ROW 5
(-0.21384978E-05, 0.48018998E-06) (-0.32088696E-19,-0.11237067E-20)
(-0.67981586E-03, 0.48121348E-07) ( 0.12158773E-17, 0.12881428E-20)
(-0.49673409E-03, 0.95587851E-06) (-0.52459792E-18,-0.61697043E-21)
(-0.49696897E-03, 0.52501941E-06)
ROW 6
(-0.42091700E-20, 0.25425063E-22) (-0.46726718E-06, 0.10839708E-06)
(-0.15597717E-19, 0.73066460E-21) (-0.35480781E-03,-0.27115063E-06)
(-0.52686582E-18,-0.61455178E-21) (-0.11987059E-04, 0.12603259E-06)
( 0.93118925E-18,-0.24908803E-21)
ROW 7
(-0.15508272E-08, 0.20623829E-08) ( 0.25954355E-20, 0.40420450E-22)
(-0.13885478E-05, 0.33802762E-06) (-0.54877152E-19,-0.94575920E-21)
(-0.49696897E-03, 0.52501941E-06) ( 0.93055905E-18,-0.25002889E-21)
(-0.55780788E-03, 0.55813041E-06)
eigenphases
-0.1187140E-02 -0.2876831E-03 -0.1511337E-03 0.7770476E-03 0.8864808E-03
0.4106672E-02 0.7815627E-02
eigenphase sum 0.119599E-01 scattering length= -0.02547
eps+pi 0.315355E+01 eps+2*pi 0.629515E+01
MaxIter = 1 c.s. = 0.00129033 rmsk= 0.00010673 Abs eps 0.10000000E-05 Rel eps 0.00000000E+00
Time Now = 85.9218 Delta time = 0.0006 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.40000000E+01 eV ( 0.14699730E+00 AU)
Time Now = 85.9250 Delta time = 0.0032 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = GG 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 10
Maximum number of iterations (itmax) = -1
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 7
Number of asymptotic solutions on the right (NAsymR) = 7
Number of asymptotic solutions on the left (NAsymL) = 7
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 7
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 10
Higest l included in the K matrix (lna) = 10
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 15
Number of partial waves in the homogeneous solution (npHomo) = 7
Time Now = 85.9292 Delta time = 0.0042 Energy independent setup
Compute solution for E = 4.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190456E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190455E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190452E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190448E-16
For potential 3
Number of asymptotic regions = 64
Final point in integration = 0.16629188E+03 Angstroms
Time Now = 86.3782 Delta time = 0.4491 End SolveHomo
Final T matrix
ROW 1
( 0.89113284E-02, 0.80073256E-04) (-0.41995929E-17,-0.58509889E-19)
(-0.80932199E-03,-0.76282985E-05) ( 0.56279970E-19, 0.30653918E-20)
(-0.32048481E-05, 0.60428845E-06) (-0.23960060E-20,-0.33423478E-22)
(-0.31445210E-08, 0.35283297E-08)
ROW 2
(-0.41976828E-17,-0.58483019E-19) ( 0.46883863E-02, 0.22104553E-04)
( 0.16929530E-17, 0.12720887E-19) (-0.35084764E-03,-0.19615322E-05)
(-0.76203105E-19,-0.21226552E-20) (-0.70768000E-06, 0.13941353E-06)
( 0.55462152E-20, 0.84208513E-22)
ROW 3
(-0.80932199E-03,-0.76282985E-05) ( 0.16940616E-17, 0.12728395E-19)
( 0.51653189E-03, 0.15296948E-05) (-0.12884909E-17,-0.35740209E-20)
(-0.77962955E-03, 0.45297163E-07) (-0.72773368E-20, 0.99483393E-21)
(-0.21259253E-05, 0.44702493E-06)
ROW 4
( 0.56304186E-19, 0.30652895E-20) (-0.35084764E-03,-0.19615322E-05)
(-0.12876538E-17,-0.35746990E-20) ( 0.90314198E-03, 0.11042386E-05)
( 0.14238224E-17, 0.17900443E-20) (-0.40678488E-03,-0.36249298E-06)
(-0.63983299E-19,-0.12691210E-20)
ROW 5
(-0.32048481E-05, 0.60428845E-06) (-0.76069133E-19,-0.21214489E-20)
(-0.77962955E-03, 0.45297163E-07) ( 0.14210762E-17, 0.17891127E-20)
(-0.56974866E-03, 0.12608113E-05) (-0.61043774E-18,-0.83461499E-21)
(-0.57302952E-03, 0.69707271E-06)
ROW 6
(-0.48947378E-20,-0.55869618E-22) (-0.70768000E-06, 0.13941353E-06)
(-0.70376925E-20, 0.99647320E-21) (-0.40678488E-03,-0.36249298E-06)
(-0.61022271E-18,-0.83518761E-21) (-0.11416270E-04, 0.16560495E-06)
( 0.10753238E-17,-0.32888295E-21)
ROW 7
(-0.31445210E-08, 0.35283297E-08) ( 0.45879591E-20, 0.79818284E-22)
(-0.21259253E-05, 0.44702493E-06) (-0.62745622E-19,-0.12674905E-20)
(-0.57302952E-03, 0.69707271E-06) ( 0.10768040E-17,-0.33023191E-21)
(-0.64382555E-03, 0.74287992E-06)
eigenphases
-0.1362866E-02 -0.3243212E-03 -0.1694619E-03 0.9122983E-03 0.1028659E-02
0.4720986E-02 0.8989658E-02
eigenphase sum 0.137950E-01 scattering length= -0.02544
eps+pi 0.315539E+01 eps+2*pi 0.629698E+01
MaxIter = 1 c.s. = 0.00128050 rmsk= 0.00012313 Abs eps 0.10000000E-05 Rel eps 0.00000000E+00
Time Now = 86.3788 Delta time = 0.0006 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.50000000E+01 eV ( 0.18374663E+00 AU)
Time Now = 86.3820 Delta time = 0.0032 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = GG 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 10
Maximum number of iterations (itmax) = -1
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 7
Number of asymptotic solutions on the right (NAsymR) = 7
Number of asymptotic solutions on the left (NAsymL) = 7
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 7
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 10
Higest l included in the K matrix (lna) = 10
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 15
Number of partial waves in the homogeneous solution (npHomo) = 7
Time Now = 86.3862 Delta time = 0.0042 Energy independent setup
Compute solution for E = 5.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804250E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804250E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804249E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804248E-16
For potential 3
Number of asymptotic regions = 66
Final point in integration = 0.15437121E+03 Angstroms
Time Now = 86.8395 Delta time = 0.4533 End SolveHomo
Final T matrix
ROW 1
( 0.99583031E-02, 0.99931681E-04) (-0.20250312E-17,-0.31850644E-19)
(-0.86821172E-03,-0.91650839E-05) (-0.29448031E-18,-0.17765956E-20)
(-0.43531519E-05, 0.71107094E-06) ( 0.22149576E-19, 0.29470745E-21)
(-0.53438367E-08, 0.52968777E-08)
ROW 2
(-0.20234846E-17,-0.31828653E-19) ( 0.52198664E-02, 0.27394679E-04)
( 0.14100275E-17, 0.10233332E-19) (-0.38329701E-03,-0.23901415E-05)
( 0.45420630E-19,-0.15794623E-20) (-0.97286131E-06, 0.16802668E-06)
(-0.50887958E-19,-0.21775127E-21)
ROW 3
(-0.86821172E-03,-0.91650839E-05) ( 0.14085016E-17, 0.10224238E-19)
( 0.60124047E-03, 0.18647761E-05) (-0.80184640E-18,-0.29894147E-20)
(-0.86567772E-03, 0.32872558E-07) ( 0.73018007E-19, 0.93632722E-21)
(-0.29544340E-05, 0.55420728E-06)
ROW 4
(-0.29403448E-18,-0.17720926E-20) (-0.38329701E-03,-0.23901415E-05)
(-0.80157067E-18,-0.29899958E-20) ( 0.10168427E-02, 0.13848182E-05)
( 0.15891175E-17, 0.16540992E-20) (-0.45158034E-03,-0.45428266E-06)
(-0.11907847E-18,-0.15706859E-20)
ROW 5
(-0.43531519E-05, 0.71107094E-06) ( 0.47327141E-19,-0.15712294E-20)
(-0.86567772E-03, 0.32872558E-07) ( 0.15884851E-17, 0.16532464E-20)
(-0.63267112E-03, 0.15590244E-05) (-0.64134001E-18,-0.11338926E-20)
(-0.63978987E-03, 0.86764122E-06)
ROW 6
( 0.21165640E-19, 0.28566102E-21) (-0.97286131E-06, 0.16802668E-06)
( 0.71928948E-19, 0.93645835E-21) (-0.45158034E-03,-0.45428266E-06)
(-0.64139542E-18,-0.11334834E-20) (-0.10035260E-04, 0.20402674E-06)
( 0.11967857E-17,-0.40908412E-21)
ROW 7
(-0.53438367E-08, 0.52968777E-08) (-0.47632427E-19,-0.20437118E-21)
(-0.29544340E-05, 0.55420728E-06) (-0.11893059E-18,-0.15712799E-20)
(-0.63978987E-03, 0.86764122E-06) ( 0.11963328E-17,-0.40886239E-21)
(-0.71946256E-03, 0.92696810E-06)
eigenphases
-0.1514981E-02 -0.3537477E-03 -0.1838611E-03 0.1037425E-02 0.1155698E-02
0.5254934E-02 0.1003939E-01
eigenphase sum 0.154349E-01 scattering length= -0.02546
eps+pi 0.315703E+01 eps+2*pi 0.629862E+01
MaxIter = 1 c.s. = 0.00127609 rmsk= 0.00013754 Abs eps 0.10000000E-05 Rel eps 0.00000000E+00
Time Now = 86.8401 Delta time = 0.0006 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.60000000E+01 eV ( 0.22049596E+00 AU)
Time Now = 86.8432 Delta time = 0.0032 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = GG 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 10
Maximum number of iterations (itmax) = -1
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 7
Number of asymptotic solutions on the right (NAsymR) = 7
Number of asymptotic solutions on the left (NAsymL) = 7
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 7
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 10
Higest l included in the K matrix (lna) = 10
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 15
Number of partial waves in the homogeneous solution (npHomo) = 7
Time Now = 86.8474 Delta time = 0.0042 Energy independent setup
Compute solution for E = 6.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703696E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703694E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703691E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703685E-16
For potential 3
Number of asymptotic regions = 68
Final point in integration = 0.14526844E+03 Angstroms
Time Now = 87.3014 Delta time = 0.4540 End SolveHomo
Final T matrix
ROW 1
( 0.10939200E-01, 0.12050939E-03) (-0.21342563E-17,-0.36300617E-19)
(-0.91029507E-03,-0.10577895E-04) (-0.30255502E-18,-0.11917798E-20)
(-0.55491159E-05, 0.80049574E-06) ( 0.73668070E-20, 0.25695570E-21)
(-0.81047813E-08, 0.73117041E-08)
ROW 2
(-0.21341923E-17,-0.36300323E-19) ( 0.56944607E-02, 0.32596182E-04)
( 0.10098375E-17, 0.91127504E-20) (-0.41015444E-03,-0.27951295E-05)
(-0.84517472E-20,-0.17359784E-20) (-0.12578223E-05, 0.19432259E-06)
( 0.23432602E-19, 0.14330696E-21)
ROW 3
(-0.91029507E-03,-0.10577895E-04) ( 0.10091253E-17, 0.91082711E-20)
( 0.68540854E-03, 0.21854584E-05) (-0.17527502E-17,-0.49916548E-20)
(-0.94175603E-03, 0.10433371E-07) (-0.22936862E-19, 0.15540673E-20)
(-0.38615597E-05, 0.65958239E-06)
ROW 4
(-0.30225692E-18,-0.11884810E-20) (-0.41015444E-03,-0.27951295E-05)
(-0.17524093E-17,-0.49898640E-20) ( 0.11216338E-02, 0.16675759E-05)
( 0.18016501E-17, 0.28602842E-20) (-0.49119852E-03,-0.54650630E-06)
(-0.68150499E-19,-0.19393144E-20)
ROW 5
(-0.55491159E-05, 0.80049574E-06) (-0.83095146E-20,-0.17342286E-20)
(-0.94175603E-03, 0.10433371E-07) ( 0.18023515E-17, 0.28612830E-20)
(-0.68826161E-03, 0.18505682E-05) (-0.76638217E-18,-0.12578478E-20)
(-0.69994555E-03, 0.10367265E-05)
ROW 6
( 0.72941817E-20, 0.25801433E-21) (-0.12578223E-05, 0.19432259E-06)
(-0.25134561E-19, 0.15521824E-20) (-0.49119852E-03,-0.54650630E-06)
(-0.76608363E-18,-0.12579580E-20) (-0.79891023E-05, 0.24134179E-06)
( 0.13286925E-17,-0.48745471E-21)
ROW 7
(-0.81047813E-08, 0.73117041E-08) ( 0.22498446E-19, 0.13879683E-21)
(-0.38615597E-05, 0.65958239E-06) (-0.68556085E-19,-0.19379302E-20)
(-0.69994555E-03, 0.10367265E-05) ( 0.13253820E-17,-0.48441981E-21)
(-0.78769137E-03, 0.11103991E-05)
eigenphases
-0.1650079E-02 -0.3776747E-03 -0.1953247E-03 0.1156508E-02 0.1272159E-02
0.5731398E-02 0.1102079E-01
eigenphase sum 0.169578E-01 scattering length= -0.02554
eps+pi 0.315855E+01 eps+2*pi 0.630014E+01
MaxIter = 1 c.s. = 0.00127802 rmsk= 0.00015054 Abs eps 0.10000000E-05 Rel eps 0.00000000E+00
Time Now = 87.3020 Delta time = 0.0005 End ScatStab
+ Data Record ScatContSym - 'GU'
+ Command Scat
+
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.30000000E+01 eV ( 0.11024798E+00 AU)
Time Now = 87.3054 Delta time = 0.0034 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = GU 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 10
Maximum number of iterations (itmax) = -1
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 5
Number of asymptotic solutions on the right (NAsymR) = 5
Number of asymptotic solutions on the left (NAsymL) = 5
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 5
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 5
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 9
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 15
Number of partial waves in the homogeneous solution (npHomo) = 5
Time Now = 87.3096 Delta time = 0.0042 Energy independent setup
Compute solution for E = 3.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868769E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868769E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868768E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868767E-16
For potential 3
Number of asymptotic regions = 62
Final point in integration = 0.18302854E+03 Angstroms
Time Now = 87.6186 Delta time = 0.3090 End SolveHomo
Final T matrix
ROW 1
( 0.23228423E-02, 0.59743942E-05) (-0.15754903E-17,-0.74080417E-20)
(-0.76076012E-03,-0.15709978E-05) ( 0.77234130E-19, 0.13055097E-20)
(-0.18509501E-05, 0.44080531E-06)
ROW 2
(-0.15755133E-17,-0.74061484E-20) ( 0.18360455E-02, 0.35013144E-05)
( 0.10854699E-17, 0.31900624E-20) (-0.36088575E-03,-0.75388151E-06)
(-0.36462803E-19,-0.97889815E-21)
ROW 3
(-0.76076012E-03,-0.15709978E-05) ( 0.10882166E-17, 0.31946213E-20)
(-0.25639919E-03, 0.98521269E-06) (-0.70919863E-18,-0.93606201E-21)
(-0.58370585E-03, 0.47982093E-06)
ROW 4
( 0.77514875E-19, 0.13053244E-20) (-0.36088575E-03,-0.75388151E-06)
(-0.70799820E-18,-0.93638742E-21) ( 0.25292235E-03, 0.19420885E-06)
( 0.83628198E-18, 0.16678825E-21)
ROW 5
(-0.18509501E-05, 0.44080531E-06) (-0.36127696E-19,-0.97939549E-21)
(-0.58370585E-03, 0.47982093E-06) ( 0.83439938E-18, 0.16795269E-21)
(-0.56321347E-03, 0.65792621E-06)
eigenphases
-0.1082891E-02 0.4790258E-04 0.1745367E-03 0.1914436E-02 0.2538228E-02
eigenphase sum 0.359221E-02 scattering length= -0.00765
eps+pi 0.314518E+01 eps+2*pi 0.628678E+01
MaxIter = 1 c.s. = 0.00018055 rmsk= 0.00016223 Abs eps 0.10000000E-05 Rel eps 0.00000000E+00
Time Now = 87.6190 Delta time = 0.0004 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.40000000E+01 eV ( 0.14699730E+00 AU)
Time Now = 87.6222 Delta time = 0.0032 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = GU 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 10
Maximum number of iterations (itmax) = -1
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 5
Number of asymptotic solutions on the right (NAsymR) = 5
Number of asymptotic solutions on the left (NAsymL) = 5
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 5
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 5
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 9
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 15
Number of partial waves in the homogeneous solution (npHomo) = 5
Time Now = 87.6264 Delta time = 0.0042 Energy independent setup
Compute solution for E = 4.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190456E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190455E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190452E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190448E-16
For potential 3
Number of asymptotic regions = 64
Final point in integration = 0.16629188E+03 Angstroms
Time Now = 87.9344 Delta time = 0.3080 End SolveHomo
Final T matrix
ROW 1
( 0.27213569E-02, 0.81537703E-05) (-0.14282652E-17,-0.78227016E-20)
(-0.86481668E-03,-0.21035035E-05) (-0.11044955E-19, 0.12432540E-20)
(-0.28168372E-05, 0.57518472E-06)
ROW 2
(-0.14291853E-17,-0.78261951E-20) ( 0.21258541E-02, 0.46886696E-05)
( 0.10439761E-17, 0.35017758E-20) (-0.41157137E-03,-0.99684829E-06)
(-0.24373649E-19,-0.11278096E-20)
ROW 3
(-0.86481668E-03,-0.21035035E-05) ( 0.10454279E-17, 0.35031448E-20)
(-0.28687970E-03, 0.12815828E-05) (-0.79951538E-18,-0.10734034E-20)
(-0.67183959E-03, 0.63126068E-06)
ROW 4
(-0.10342381E-19, 0.12467600E-20) (-0.41157137E-03,-0.99684829E-06)
(-0.80067351E-18,-0.10720753E-20) ( 0.29618843E-03, 0.25711964E-06)
( 0.95839540E-18, 0.20976269E-21)
ROW 5
(-0.28168372E-05, 0.57518472E-06) (-0.24331370E-19,-0.11295515E-20)
(-0.67183959E-03, 0.63126068E-06) ( 0.96040329E-18, 0.20826059E-21)
(-0.64909444E-03, 0.87270145E-06)
eigenphases
-0.1240403E-02 0.6518843E-04 0.2078712E-03 0.2214179E-02 0.2960613E-02
eigenphase sum 0.420745E-02 scattering length= -0.00776
eps+pi 0.314580E+01 eps+2*pi 0.628739E+01
MaxIter = 1 c.s. = 0.00018258 rmsk= 0.00018684 Abs eps 0.10000000E-05 Rel eps 0.00000000E+00
Time Now = 87.9348 Delta time = 0.0004 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.50000000E+01 eV ( 0.18374663E+00 AU)
Time Now = 87.9380 Delta time = 0.0032 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = GU 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 10
Maximum number of iterations (itmax) = -1
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 5
Number of asymptotic solutions on the right (NAsymR) = 5
Number of asymptotic solutions on the left (NAsymL) = 5
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 5
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 5
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 9
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 15
Number of partial waves in the homogeneous solution (npHomo) = 5
Time Now = 87.9422 Delta time = 0.0042 Energy independent setup
Compute solution for E = 5.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804250E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804250E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804249E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804248E-16
For potential 3
Number of asymptotic regions = 66
Final point in integration = 0.15437121E+03 Angstroms
Time Now = 88.2506 Delta time = 0.3083 End SolveHomo
Final T matrix
ROW 1
( 0.30895357E-02, 0.10451029E-04) (-0.16831859E-17,-0.97803549E-20)
(-0.95166516E-03,-0.26419504E-05) (-0.18524803E-18, 0.11205956E-20)
(-0.38902235E-05, 0.70343723E-06)
ROW 2
(-0.16830287E-17,-0.97799322E-20) ( 0.23830584E-02, 0.58855695E-05)
( 0.68618392E-18, 0.33884800E-20) (-0.45449516E-03,-0.12357025E-05)
( 0.14785644E-18,-0.75559726E-21)
ROW 3
(-0.95166516E-03,-0.26419504E-05) ( 0.68554683E-18, 0.33871004E-20)
(-0.31037304E-03, 0.15627502E-05) (-0.10448107E-17,-0.97216508E-21)
(-0.74882720E-03, 0.77843722E-06)
ROW 4
(-0.18562139E-18, 0.11199898E-20) (-0.45449516E-03,-0.12357025E-05)
(-0.10456087E-17,-0.97499139E-21) ( 0.33577108E-03, 0.31930970E-06)
( 0.10859760E-17, 0.29465253E-21)
ROW 5
(-0.38902235E-05, 0.70343723E-06) ( 0.14765076E-18,-0.75371773E-21)
(-0.74882720E-03, 0.77843722E-06) ( 0.10821409E-17, 0.29563673E-21)
(-0.72422456E-03, 0.10852608E-05)
eigenphases
-0.1375760E-02 0.8418833E-04 0.2394093E-03 0.2479430E-02 0.3346533E-02
eigenphase sum 0.477380E-02 scattering length= -0.00787
eps+pi 0.314637E+01 eps+2*pi 0.628796E+01
MaxIter = 1 c.s. = 0.00018485 rmsk= 0.00020835 Abs eps 0.10000000E-05 Rel eps 0.00000000E+00
Time Now = 88.2510 Delta time = 0.0004 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.60000000E+01 eV ( 0.22049596E+00 AU)
Time Now = 88.2542 Delta time = 0.0032 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = GU 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 10
Maximum number of iterations (itmax) = -1
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 5
Number of asymptotic solutions on the right (NAsymR) = 5
Number of asymptotic solutions on the left (NAsymL) = 5
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 5
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 5
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 9
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 15
Number of partial waves in the homogeneous solution (npHomo) = 5
Time Now = 88.2584 Delta time = 0.0042 Energy independent setup
Compute solution for E = 6.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703696E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703694E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703691E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703685E-16
For potential 3
Number of asymptotic regions = 68
Final point in integration = 0.14526844E+03 Angstroms
Time Now = 88.5674 Delta time = 0.3090 End SolveHomo
Final T matrix
ROW 1
( 0.34412896E-02, 0.12894686E-04) (-0.23594093E-17,-0.16065044E-19)
(-0.10256747E-02,-0.31886300E-05) ( 0.18721940E-18, 0.28863488E-20)
(-0.50512642E-05, 0.82542504E-06)
ROW 2
(-0.23594520E-17,-0.16067099E-19) ( 0.26173069E-02, 0.70921449E-05)
( 0.16377217E-17, 0.66289195E-20) (-0.49172865E-03,-0.14703752E-05)
( 0.32703417E-19,-0.18405069E-20)
ROW 3
(-0.10256747E-02,-0.31886300E-05) ( 0.16357622E-17, 0.66251300E-20)
(-0.32849509E-03, 0.18287343E-05) (-0.99241615E-18,-0.19945423E-20)
(-0.81780333E-03, 0.92125166E-06)
ROW 4
( 0.18678625E-18, 0.28828207E-20) (-0.49172865E-03,-0.14703752E-05)
(-0.99055771E-18,-0.19934817E-20) ( 0.37288733E-03, 0.38084434E-06)
( 0.11648141E-17, 0.30526256E-21)
ROW 5
(-0.50512642E-05, 0.82542504E-06) ( 0.32916595E-19,-0.18394157E-20)
(-0.81780333E-03, 0.92125166E-06) ( 0.11666451E-17, 0.30590862E-21)
(-0.79166477E-03, 0.12955641E-05)
eigenphases
-0.1494987E-02 0.1049423E-03 0.2698821E-03 0.2720326E-02 0.3711206E-02
eigenphase sum 0.531137E-02 scattering length= -0.00800
eps+pi 0.314690E+01 eps+2*pi 0.628850E+01
MaxIter = 1 c.s. = 0.00018746 rmsk= 0.00022765 Abs eps 0.10000000E-05 Rel eps 0.00000000E+00
Time Now = 88.5677 Delta time = 0.0004 End ScatStab
+ Data Record ScatContSym - 'A2G'
+ Command Scat
+
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.30000000E+01 eV ( 0.11024798E+00 AU)
Time Now = 88.5710 Delta time = 0.0033 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = A2G 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 10
Maximum number of iterations (itmax) = -1
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 1
Number of asymptotic solutions on the right (NAsymR) = 1
Number of asymptotic solutions on the left (NAsymL) = 1
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 1
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 1
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 10
Higest l included in the K matrix (lna) = 10
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 15
Number of partial waves in the homogeneous solution (npHomo) = 1
Time Now = 88.5752 Delta time = 0.0042 Energy independent setup
Compute solution for E = 3.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868769E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868769E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868768E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868767E-16
For potential 3
Number of asymptotic regions = 62
Final point in integration = 0.18302854E+03 Angstroms
Time Now = 88.6320 Delta time = 0.0569 End SolveHomo
Final T matrix
ROW 1
( 0.17010449E-02, 0.28935621E-05)
eigenphases
0.1701048E-02
eigenphase sum 0.170105E-02 scattering length= -0.00362
eps+pi 0.314329E+01 eps+2*pi 0.628489E+01
MaxIter = 1 c.s. = 0.00004618 rmsk= 0.00170105 Abs eps 0.10000000E-05 Rel eps 0.00000000E+00
Time Now = 88.6322 Delta time = 0.0001 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.40000000E+01 eV ( 0.14699730E+00 AU)
Time Now = 88.6400 Delta time = 0.0079 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = A2G 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 10
Maximum number of iterations (itmax) = -1
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 1
Number of asymptotic solutions on the right (NAsymR) = 1
Number of asymptotic solutions on the left (NAsymL) = 1
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 1
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 1
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 10
Higest l included in the K matrix (lna) = 10
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 15
Number of partial waves in the homogeneous solution (npHomo) = 1
Time Now = 88.6442 Delta time = 0.0042 Energy independent setup
Compute solution for E = 4.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190456E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190455E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190452E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190448E-16
For potential 3
Number of asymptotic regions = 64
Final point in integration = 0.16629188E+03 Angstroms
Time Now = 88.7013 Delta time = 0.0570 End SolveHomo
Final T matrix
ROW 1
( 0.19606691E-02, 0.38442379E-05)
eigenphases
0.1960674E-02
eigenphase sum 0.196067E-02 scattering length= -0.00362
eps+pi 0.314355E+01 eps+2*pi 0.628515E+01
MaxIter = 1 c.s. = 0.00004601 rmsk= 0.00196067 Abs eps 0.10000000E-05 Rel eps 0.00000000E+00
Time Now = 88.7014 Delta time = 0.0001 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.50000000E+01 eV ( 0.18374663E+00 AU)
Time Now = 88.7093 Delta time = 0.0079 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = A2G 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 10
Maximum number of iterations (itmax) = -1
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 1
Number of asymptotic solutions on the right (NAsymR) = 1
Number of asymptotic solutions on the left (NAsymL) = 1
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 1
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 1
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 10
Higest l included in the K matrix (lna) = 10
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 15
Number of partial waves in the homogeneous solution (npHomo) = 1
Time Now = 88.7135 Delta time = 0.0042 Energy independent setup
Compute solution for E = 5.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804250E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804250E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804249E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804248E-16
For potential 3
Number of asymptotic regions = 66
Final point in integration = 0.15437121E+03 Angstroms
Time Now = 88.7706 Delta time = 0.0571 End SolveHomo
Final T matrix
ROW 1
( 0.21880803E-02, 0.47877184E-05)
eigenphases
0.2188087E-02
eigenphase sum 0.218809E-02 scattering length= -0.00361
eps+pi 0.314378E+01 eps+2*pi 0.628537E+01
MaxIter = 1 c.s. = 0.00004584 rmsk= 0.00218809 Abs eps 0.10000000E-05 Rel eps 0.00000000E+00
Time Now = 88.7707 Delta time = 0.0001 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.60000000E+01 eV ( 0.22049596E+00 AU)
Time Now = 88.7786 Delta time = 0.0079 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = A2G 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 10
Maximum number of iterations (itmax) = -1
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 1
Number of asymptotic solutions on the right (NAsymR) = 1
Number of asymptotic solutions on the left (NAsymL) = 1
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 1
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 1
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 10
Higest l included in the K matrix (lna) = 10
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 15
Number of partial waves in the homogeneous solution (npHomo) = 1
Time Now = 88.7828 Delta time = 0.0042 Energy independent setup
Compute solution for E = 6.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703696E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703694E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703691E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703685E-16
For potential 3
Number of asymptotic regions = 68
Final point in integration = 0.14526844E+03 Angstroms
Time Now = 88.8400 Delta time = 0.0572 End SolveHomo
Final T matrix
ROW 1
( 0.23924388E-02, 0.57237961E-05)
eigenphases
0.2392448E-02
eigenphase sum 0.239245E-02 scattering length= -0.00360
eps+pi 0.314399E+01 eps+2*pi 0.628558E+01
MaxIter = 1 c.s. = 0.00004567 rmsk= 0.00239245 Abs eps 0.10000000E-05 Rel eps 0.00000000E+00
Time Now = 88.8402 Delta time = 0.0001 End ScatStab
+ Data Record ScatContSym - 'A2U'
+ Command Scat
+
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.30000000E+01 eV ( 0.11024798E+00 AU)
Time Now = 88.8481 Delta time = 0.0080 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = A2U 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 10
Maximum number of iterations (itmax) = -1
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
No asymptotic partial waves with this value of LMaxK
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.40000000E+01 eV ( 0.14699730E+00 AU)
Time Now = 88.8520 Delta time = 0.0039 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = A2U 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 10
Maximum number of iterations (itmax) = -1
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
No asymptotic partial waves with this value of LMaxK
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.50000000E+01 eV ( 0.18374663E+00 AU)
Time Now = 88.8559 Delta time = 0.0039 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = A2U 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 10
Maximum number of iterations (itmax) = -1
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
No asymptotic partial waves with this value of LMaxK
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.60000000E+01 eV ( 0.22049596E+00 AU)
Time Now = 88.8598 Delta time = 0.0039 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = A2U 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 10
Maximum number of iterations (itmax) = -1
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
No asymptotic partial waves with this value of LMaxK
+ Data Record ScatContSym - 'B1G'
+ Command Scat
+
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.30000000E+01 eV ( 0.11024798E+00 AU)
Time Now = 88.8637 Delta time = 0.0039 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = B1G 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 10
Maximum number of iterations (itmax) = -1
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 3
Number of asymptotic solutions on the right (NAsymR) = 3
Number of asymptotic solutions on the left (NAsymL) = 3
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 3
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 3
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 10
Higest l included in the K matrix (lna) = 10
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 15
Number of partial waves in the homogeneous solution (npHomo) = 3
Time Now = 88.8679 Delta time = 0.0042 Energy independent setup
Compute solution for E = 3.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868769E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868769E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868768E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868767E-16
For potential 3
Number of asymptotic regions = 62
Final point in integration = 0.18302854E+03 Angstroms
Time Now = 89.0438 Delta time = 0.1759 End SolveHomo
Final T matrix
ROW 1
( 0.21022154E-02, 0.46811135E-05) (-0.51164431E-03,-0.11159968E-05)
(-0.92196540E-06, 0.21965230E-06)
ROW 2
(-0.51164431E-03,-0.11159968E-05) ( 0.79749349E-04, 0.45522475E-06)
(-0.43253142E-03, 0.10073871E-06)
ROW 3
(-0.92196540E-06, 0.21965230E-06) (-0.43253142E-03, 0.10073871E-06)
(-0.31156410E-03, 0.28415661E-06)
eigenphases
-0.6211539E-03 0.2632508E-03 0.2228311E-02
eigenphase sum 0.187041E-02 scattering length= -0.00398
eps+pi 0.314346E+01 eps+2*pi 0.628506E+01
MaxIter = 1 c.s. = 0.00008651 rmsk= 0.00017769 Abs eps 0.10000000E-05 Rel eps 0.00000000E+00
Time Now = 89.0440 Delta time = 0.0002 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.40000000E+01 eV ( 0.14699730E+00 AU)
Time Now = 89.0473 Delta time = 0.0032 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = B1G 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 10
Maximum number of iterations (itmax) = -1
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 3
Number of asymptotic solutions on the right (NAsymR) = 3
Number of asymptotic solutions on the left (NAsymL) = 3
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 3
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 3
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 10
Higest l included in the K matrix (lna) = 10
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 15
Number of partial waves in the homogeneous solution (npHomo) = 3
Time Now = 89.0515 Delta time = 0.0042 Energy independent setup
Compute solution for E = 4.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190456E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190455E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190452E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190448E-16
For potential 3
Number of asymptotic regions = 64
Final point in integration = 0.16629188E+03 Angstroms
Time Now = 89.2287 Delta time = 0.1772 End SolveHomo
Final T matrix
ROW 1
( 0.24416273E-02, 0.63010237E-05) (-0.58261132E-03,-0.14791662E-05)
(-0.14047080E-05, 0.28689969E-06)
ROW 2
(-0.58261132E-03,-0.14791662E-05) ( 0.98410511E-04, 0.59658726E-06)
(-0.49745766E-03, 0.13009165E-06)
ROW 3
(-0.14047080E-05, 0.28689969E-06) (-0.49745766E-03, 0.13009165E-06)
(-0.35827896E-03, 0.37583016E-06)
eigenphases
-0.7111909E-03 0.3100273E-03 0.2582934E-02
eigenphase sum 0.218177E-02 scattering length= -0.00402
eps+pi 0.314377E+01 eps+2*pi 0.628537E+01
MaxIter = 1 c.s. = 0.00008706 rmsk= 0.00020435 Abs eps 0.10000000E-05 Rel eps 0.00000000E+00
Time Now = 89.2289 Delta time = 0.0003 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.50000000E+01 eV ( 0.18374663E+00 AU)
Time Now = 89.2322 Delta time = 0.0032 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = B1G 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 10
Maximum number of iterations (itmax) = -1
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 3
Number of asymptotic solutions on the right (NAsymR) = 3
Number of asymptotic solutions on the left (NAsymL) = 3
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 3
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 3
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 10
Higest l included in the K matrix (lna) = 10
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 15
Number of partial waves in the homogeneous solution (npHomo) = 3
Time Now = 89.2363 Delta time = 0.0042 Energy independent setup
Compute solution for E = 5.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804250E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804250E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804249E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804248E-16
For potential 3
Number of asymptotic regions = 66
Final point in integration = 0.15437121E+03 Angstroms
Time Now = 89.4143 Delta time = 0.1780 End SolveHomo
Final T matrix
ROW 1
( 0.27457515E-02, 0.79517429E-05) (-0.64227809E-03,-0.18376914E-05)
(-0.19426738E-05, 0.35125951E-06)
ROW 2
(-0.64227809E-03,-0.18376914E-05) ( 0.11710773E-03, 0.73314495E-06)
(-0.55399065E-03, 0.15734263E-06)
ROW 3
(-0.19426738E-05, 0.35125951E-06) (-0.55399065E-03, 0.15734263E-06)
(-0.39887303E-03, 0.46600948E-06)
eigenphases
-0.7884384E-03 0.3534082E-03 0.2899032E-02
eigenphase sum 0.246400E-02 scattering length= -0.00406
eps+pi 0.314406E+01 eps+2*pi 0.628565E+01
MaxIter = 1 c.s. = 0.00008762 rmsk= 0.00022755 Abs eps 0.10000000E-05 Rel eps 0.00000000E+00
Time Now = 89.4145 Delta time = 0.0002 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.60000000E+01 eV ( 0.22049596E+00 AU)
Time Now = 89.4177 Delta time = 0.0032 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = B1G 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 10
Maximum number of iterations (itmax) = -1
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 3
Number of asymptotic solutions on the right (NAsymR) = 3
Number of asymptotic solutions on the left (NAsymL) = 3
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 3
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 3
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 10
Higest l included in the K matrix (lna) = 10
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 15
Number of partial waves in the homogeneous solution (npHomo) = 3
Time Now = 89.4219 Delta time = 0.0042 Energy independent setup
Compute solution for E = 6.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703696E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703694E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703691E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703685E-16
For potential 3
Number of asymptotic regions = 68
Final point in integration = 0.14526844E+03 Angstroms
Time Now = 89.6000 Delta time = 0.1780 End SolveHomo
Final T matrix
ROW 1
( 0.30256041E-02, 0.96355385E-05) (-0.69365278E-03,-0.21915927E-05)
(-0.25268211E-05, 0.41278449E-06)
ROW 2
(-0.69365278E-03,-0.21915927E-05) ( 0.13606028E-03, 0.86511584E-06)
(-0.60451938E-03, 0.18249770E-06)
ROW 3
(-0.25268211E-05, 0.41278449E-06) (-0.60451938E-03, 0.18249770E-06)
(-0.43505088E-03, 0.55471984E-06)
eigenphases
-0.8564334E-03 0.3946192E-03 0.3188449E-02
eigenphase sum 0.272663E-02 scattering length= -0.00411
eps+pi 0.314432E+01 eps+2*pi 0.628591E+01
MaxIter = 1 c.s. = 0.00008822 rmsk= 0.00024827 Abs eps 0.10000000E-05 Rel eps 0.00000000E+00
Time Now = 89.6002 Delta time = 0.0002 End ScatStab
+ Data Record ScatContSym - 'B1U'
+ Command Scat
+
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.30000000E+01 eV ( 0.11024798E+00 AU)
Time Now = 89.6034 Delta time = 0.0033 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = B1U 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 10
Maximum number of iterations (itmax) = -1
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 3
Number of asymptotic solutions on the right (NAsymR) = 3
Number of asymptotic solutions on the left (NAsymL) = 3
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 3
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 3
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 9
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 15
Number of partial waves in the homogeneous solution (npHomo) = 3
Time Now = 89.6076 Delta time = 0.0042 Energy independent setup
Compute solution for E = 3.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868769E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868769E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868768E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868767E-16
For potential 3
Number of asymptotic regions = 62
Final point in integration = 0.18302854E+03 Angstroms
Time Now = 89.7858 Delta time = 0.1782 End SolveHomo
Final T matrix
ROW 1
( 0.54722688E-02, 0.30160435E-04) (-0.46237533E-03,-0.28511793E-05)
(-0.95269383E-06, 0.21801973E-06)
ROW 2
(-0.46237533E-03,-0.28511793E-05) ( 0.69490746E-03, 0.92938655E-06)
(-0.48237970E-03,-0.24092760E-06)
ROW 3
(-0.95269383E-06, 0.21801973E-06) (-0.48237970E-03,-0.24092760E-06)
(-0.19453981E-03, 0.27053700E-06)
eigenphases
-0.4119653E-03 0.8676349E-03 0.5517079E-02
eigenphase sum 0.597275E-02 scattering length= -0.01272
eps+pi 0.314757E+01 eps+2*pi 0.628916E+01
MaxIter = 1 c.s. = 0.00050049 rmsk= 0.00017338 Abs eps 0.10000000E-05 Rel eps 0.00000000E+00
Time Now = 89.7860 Delta time = 0.0002 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.40000000E+01 eV ( 0.14699730E+00 AU)
Time Now = 89.7892 Delta time = 0.0032 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = B1U 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 10
Maximum number of iterations (itmax) = -1
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 3
Number of asymptotic solutions on the right (NAsymR) = 3
Number of asymptotic solutions on the left (NAsymL) = 3
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 3
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 3
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 9
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 15
Number of partial waves in the homogeneous solution (npHomo) = 3
Time Now = 89.7934 Delta time = 0.0042 Energy independent setup
Compute solution for E = 4.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190456E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190455E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190452E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190448E-16
For potential 3
Number of asymptotic regions = 64
Final point in integration = 0.16629188E+03 Angstroms
Time Now = 89.9714 Delta time = 0.1780 End SolveHomo
Final T matrix
ROW 1
( 0.62865216E-02, 0.39790812E-04) (-0.51851561E-03,-0.36809676E-05)
(-0.14371769E-05, 0.27800183E-06)
ROW 2
(-0.51851561E-03,-0.36809676E-05) ( 0.81376823E-03, 0.12368305E-05)
(-0.55293595E-03,-0.32672043E-06)
ROW 3
(-0.14371769E-05, 0.27800183E-06) (-0.55293595E-03,-0.32672043E-06)
(-0.22154035E-03, 0.35482066E-06)
eigenphases
-0.4678434E-03 0.1010990E-02 0.6335773E-02
eigenphase sum 0.687892E-02 scattering length= -0.01269
eps+pi 0.314847E+01 eps+2*pi 0.629006E+01
MaxIter = 1 c.s. = 0.00049532 rmsk= 0.00019856 Abs eps 0.10000000E-05 Rel eps 0.00000000E+00
Time Now = 89.9717 Delta time = 0.0002 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.50000000E+01 eV ( 0.18374663E+00 AU)
Time Now = 89.9748 Delta time = 0.0032 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = B1U 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 10
Maximum number of iterations (itmax) = -1
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 3
Number of asymptotic solutions on the right (NAsymR) = 3
Number of asymptotic solutions on the left (NAsymL) = 3
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 3
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 3
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 9
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 15
Number of partial waves in the homogeneous solution (npHomo) = 3
Time Now = 89.9790 Delta time = 0.0042 Energy independent setup
Compute solution for E = 5.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804250E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804250E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804249E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804248E-16
For potential 3
Number of asymptotic regions = 66
Final point in integration = 0.15437121E+03 Angstroms
Time Now = 90.1572 Delta time = 0.1781 End SolveHomo
Final T matrix
ROW 1
( 0.69948951E-02, 0.49247643E-04) (-0.56270432E-03,-0.44541643E-05)
(-0.19675232E-05, 0.33209715E-06)
ROW 2
(-0.56270432E-03,-0.44541643E-05) ( 0.92248768E-03, 0.15443338E-05)
(-0.61375215E-03,-0.41520810E-06)
ROW 3
(-0.19675232E-05, 0.33209715E-06) (-0.61375215E-03,-0.41520810E-06)
(-0.24417978E-03, 0.43631982E-06)
eigenphases
-0.5143949E-03 0.1140594E-02 0.7047238E-02
eigenphase sum 0.767344E-02 scattering length= -0.01266
eps+pi 0.314927E+01 eps+2*pi 0.629086E+01
MaxIter = 1 c.s. = 0.00049054 rmsk= 0.00022018 Abs eps 0.10000000E-05 Rel eps 0.00000000E+00
Time Now = 90.1574 Delta time = 0.0002 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.60000000E+01 eV ( 0.22049596E+00 AU)
Time Now = 90.1606 Delta time = 0.0032 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = B1U 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 10
Maximum number of iterations (itmax) = -1
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 3
Number of asymptotic solutions on the right (NAsymR) = 3
Number of asymptotic solutions on the left (NAsymL) = 3
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 3
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 3
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 9
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 15
Number of partial waves in the homogeneous solution (npHomo) = 3
Time Now = 90.1648 Delta time = 0.0042 Energy independent setup
Compute solution for E = 6.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703696E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703694E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703691E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703685E-16
For potential 3
Number of asymptotic regions = 68
Final point in integration = 0.14526844E+03 Angstroms
Time Now = 90.3432 Delta time = 0.1784 End SolveHomo
Final T matrix
ROW 1
( 0.76298196E-02, 0.58575085E-04) (-0.59789078E-03,-0.51729247E-05)
(-0.25324569E-05, 0.38046061E-06)
ROW 2
(-0.59789078E-03,-0.51729247E-05) ( 0.10244406E-02, 0.18525342E-05)
(-0.66749672E-03,-0.50634487E-06)
ROW 3
(-0.25324569E-05, 0.38046061E-06) (-0.66749672E-03,-0.50634487E-06)
(-0.26360410E-03, 0.51504607E-06)
eigenphases
-0.5540615E-03 0.1260802E-02 0.7684219E-02
eigenphase sum 0.839096E-02 scattering length= -0.01264
eps+pi 0.314998E+01 eps+2*pi 0.629158E+01
MaxIter = 1 c.s. = 0.00048630 rmsk= 0.00023922 Abs eps 0.10000000E-05 Rel eps 0.00000000E+00
Time Now = 90.3434 Delta time = 0.0002 End ScatStab
+ Data Record ScatContSym - 'B2G'
+ Command Scat
+
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.30000000E+01 eV ( 0.11024798E+00 AU)
Time Now = 90.3467 Delta time = 0.0032 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = B2G 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 10
Maximum number of iterations (itmax) = -1
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 3
Number of asymptotic solutions on the right (NAsymR) = 3
Number of asymptotic solutions on the left (NAsymL) = 3
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 3
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 3
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 10
Higest l included in the K matrix (lna) = 10
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 15
Number of partial waves in the homogeneous solution (npHomo) = 3
Time Now = 90.3508 Delta time = 0.0042 Energy independent setup
Compute solution for E = 3.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868769E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868769E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868768E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868767E-16
For potential 3
Number of asymptotic regions = 62
Final point in integration = 0.18302854E+03 Angstroms
Time Now = 90.5285 Delta time = 0.1776 End SolveHomo
Final T matrix
ROW 1
( 0.21022154E-02, 0.46811135E-05) (-0.51164431E-03,-0.11159968E-05)
(-0.92196540E-06, 0.21965230E-06)
ROW 2
(-0.51164431E-03,-0.11159968E-05) ( 0.79749349E-04, 0.45522475E-06)
(-0.43253142E-03, 0.10073871E-06)
ROW 3
(-0.92196540E-06, 0.21965230E-06) (-0.43253142E-03, 0.10073871E-06)
(-0.31156410E-03, 0.28415661E-06)
eigenphases
-0.6211539E-03 0.2632508E-03 0.2228311E-02
eigenphase sum 0.187041E-02 scattering length= -0.00398
eps+pi 0.314346E+01 eps+2*pi 0.628506E+01
MaxIter = 1 c.s. = 0.00008651 rmsk= 0.00017769 Abs eps 0.10000000E-05 Rel eps 0.00000000E+00
Time Now = 90.5287 Delta time = 0.0002 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.40000000E+01 eV ( 0.14699730E+00 AU)
Time Now = 90.5319 Delta time = 0.0032 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = B2G 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 10
Maximum number of iterations (itmax) = -1
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 3
Number of asymptotic solutions on the right (NAsymR) = 3
Number of asymptotic solutions on the left (NAsymL) = 3
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 3
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 3
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 10
Higest l included in the K matrix (lna) = 10
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 15
Number of partial waves in the homogeneous solution (npHomo) = 3
Time Now = 90.5361 Delta time = 0.0042 Energy independent setup
Compute solution for E = 4.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190456E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190455E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190452E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190448E-16
For potential 3
Number of asymptotic regions = 64
Final point in integration = 0.16629188E+03 Angstroms
Time Now = 90.7142 Delta time = 0.1781 End SolveHomo
Final T matrix
ROW 1
( 0.24416273E-02, 0.63010237E-05) (-0.58261132E-03,-0.14791662E-05)
(-0.14047080E-05, 0.28689969E-06)
ROW 2
(-0.58261132E-03,-0.14791662E-05) ( 0.98410511E-04, 0.59658726E-06)
(-0.49745766E-03, 0.13009165E-06)
ROW 3
(-0.14047080E-05, 0.28689969E-06) (-0.49745766E-03, 0.13009165E-06)
(-0.35827896E-03, 0.37583016E-06)
eigenphases
-0.7111909E-03 0.3100273E-03 0.2582934E-02
eigenphase sum 0.218177E-02 scattering length= -0.00402
eps+pi 0.314377E+01 eps+2*pi 0.628537E+01
MaxIter = 1 c.s. = 0.00008706 rmsk= 0.00020435 Abs eps 0.10000000E-05 Rel eps 0.00000000E+00
Time Now = 90.7144 Delta time = 0.0002 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.50000000E+01 eV ( 0.18374663E+00 AU)
Time Now = 90.7176 Delta time = 0.0032 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = B2G 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 10
Maximum number of iterations (itmax) = -1
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 3
Number of asymptotic solutions on the right (NAsymR) = 3
Number of asymptotic solutions on the left (NAsymL) = 3
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 3
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 3
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 10
Higest l included in the K matrix (lna) = 10
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 15
Number of partial waves in the homogeneous solution (npHomo) = 3
Time Now = 90.7218 Delta time = 0.0042 Energy independent setup
Compute solution for E = 5.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804250E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804250E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804249E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804248E-16
For potential 3
Number of asymptotic regions = 66
Final point in integration = 0.15437121E+03 Angstroms
Time Now = 90.8996 Delta time = 0.1779 End SolveHomo
Final T matrix
ROW 1
( 0.27457515E-02, 0.79517429E-05) (-0.64227809E-03,-0.18376914E-05)
(-0.19426738E-05, 0.35125951E-06)
ROW 2
(-0.64227809E-03,-0.18376914E-05) ( 0.11710773E-03, 0.73314495E-06)
(-0.55399065E-03, 0.15734263E-06)
ROW 3
(-0.19426738E-05, 0.35125951E-06) (-0.55399065E-03, 0.15734263E-06)
(-0.39887303E-03, 0.46600948E-06)
eigenphases
-0.7884384E-03 0.3534082E-03 0.2899032E-02
eigenphase sum 0.246400E-02 scattering length= -0.00406
eps+pi 0.314406E+01 eps+2*pi 0.628565E+01
MaxIter = 1 c.s. = 0.00008762 rmsk= 0.00022755 Abs eps 0.10000000E-05 Rel eps 0.00000000E+00
Time Now = 90.8998 Delta time = 0.0002 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.60000000E+01 eV ( 0.22049596E+00 AU)
Time Now = 90.9030 Delta time = 0.0032 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = B2G 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 10
Maximum number of iterations (itmax) = -1
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 3
Number of asymptotic solutions on the right (NAsymR) = 3
Number of asymptotic solutions on the left (NAsymL) = 3
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 3
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 3
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 10
Higest l included in the K matrix (lna) = 10
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 15
Number of partial waves in the homogeneous solution (npHomo) = 3
Time Now = 90.9072 Delta time = 0.0042 Energy independent setup
Compute solution for E = 6.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703696E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703694E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703691E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703685E-16
For potential 3
Number of asymptotic regions = 68
Final point in integration = 0.14526844E+03 Angstroms
Time Now = 91.0854 Delta time = 0.1782 End SolveHomo
Final T matrix
ROW 1
( 0.30256041E-02, 0.96355385E-05) (-0.69365278E-03,-0.21915927E-05)
(-0.25268211E-05, 0.41278449E-06)
ROW 2
(-0.69365278E-03,-0.21915927E-05) ( 0.13606028E-03, 0.86511584E-06)
(-0.60451938E-03, 0.18249770E-06)
ROW 3
(-0.25268211E-05, 0.41278449E-06) (-0.60451938E-03, 0.18249770E-06)
(-0.43505088E-03, 0.55471984E-06)
eigenphases
-0.8564334E-03 0.3946192E-03 0.3188449E-02
eigenphase sum 0.272663E-02 scattering length= -0.00411
eps+pi 0.314432E+01 eps+2*pi 0.628591E+01
MaxIter = 1 c.s. = 0.00008822 rmsk= 0.00024827 Abs eps 0.10000000E-05 Rel eps 0.00000000E+00
Time Now = 91.0857 Delta time = 0.0002 End ScatStab
+ Data Record ScatContSym - 'B2U'
+ Command Scat
+
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.30000000E+01 eV ( 0.11024798E+00 AU)
Time Now = 91.0889 Delta time = 0.0032 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = B2U 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 10
Maximum number of iterations (itmax) = -1
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 3
Number of asymptotic solutions on the right (NAsymR) = 3
Number of asymptotic solutions on the left (NAsymL) = 3
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 3
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 3
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 9
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 15
Number of partial waves in the homogeneous solution (npHomo) = 3
Time Now = 91.0931 Delta time = 0.0042 Energy independent setup
Compute solution for E = 3.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868769E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868769E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868768E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.98868767E-16
For potential 3
Number of asymptotic regions = 62
Final point in integration = 0.18302854E+03 Angstroms
Time Now = 91.2712 Delta time = 0.1781 End SolveHomo
Final T matrix
ROW 1
( 0.54722688E-02, 0.30160435E-04) (-0.46237533E-03,-0.28511793E-05)
(-0.95269383E-06, 0.21801973E-06)
ROW 2
(-0.46237533E-03,-0.28511793E-05) ( 0.69490746E-03, 0.92938655E-06)
(-0.48237970E-03,-0.24092760E-06)
ROW 3
(-0.95269383E-06, 0.21801973E-06) (-0.48237970E-03,-0.24092760E-06)
(-0.19453981E-03, 0.27053700E-06)
eigenphases
-0.4119653E-03 0.8676349E-03 0.5517079E-02
eigenphase sum 0.597275E-02 scattering length= -0.01272
eps+pi 0.314757E+01 eps+2*pi 0.628916E+01
MaxIter = 1 c.s. = 0.00050049 rmsk= 0.00017338 Abs eps 0.10000000E-05 Rel eps 0.00000000E+00
Time Now = 91.2714 Delta time = 0.0002 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.40000000E+01 eV ( 0.14699730E+00 AU)
Time Now = 91.2746 Delta time = 0.0032 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = B2U 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 10
Maximum number of iterations (itmax) = -1
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 3
Number of asymptotic solutions on the right (NAsymR) = 3
Number of asymptotic solutions on the left (NAsymL) = 3
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 3
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 3
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 9
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 15
Number of partial waves in the homogeneous solution (npHomo) = 3
Time Now = 91.2788 Delta time = 0.0042 Energy independent setup
Compute solution for E = 4.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190456E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190455E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190452E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.95190448E-16
For potential 3
Number of asymptotic regions = 64
Final point in integration = 0.16629188E+03 Angstroms
Time Now = 91.4568 Delta time = 0.1780 End SolveHomo
Final T matrix
ROW 1
( 0.62865216E-02, 0.39790812E-04) (-0.51851561E-03,-0.36809676E-05)
(-0.14371769E-05, 0.27800183E-06)
ROW 2
(-0.51851561E-03,-0.36809676E-05) ( 0.81376823E-03, 0.12368305E-05)
(-0.55293595E-03,-0.32672043E-06)
ROW 3
(-0.14371769E-05, 0.27800183E-06) (-0.55293595E-03,-0.32672043E-06)
(-0.22154035E-03, 0.35482066E-06)
eigenphases
-0.4678434E-03 0.1010990E-02 0.6335773E-02
eigenphase sum 0.687892E-02 scattering length= -0.01269
eps+pi 0.314847E+01 eps+2*pi 0.629006E+01
MaxIter = 1 c.s. = 0.00049532 rmsk= 0.00019856 Abs eps 0.10000000E-05 Rel eps 0.00000000E+00
Time Now = 91.4570 Delta time = 0.0002 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.50000000E+01 eV ( 0.18374663E+00 AU)
Time Now = 91.4602 Delta time = 0.0032 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = B2U 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 10
Maximum number of iterations (itmax) = -1
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 3
Number of asymptotic solutions on the right (NAsymR) = 3
Number of asymptotic solutions on the left (NAsymL) = 3
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 3
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 3
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 9
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 15
Number of partial waves in the homogeneous solution (npHomo) = 3
Time Now = 91.4644 Delta time = 0.0042 Energy independent setup
Compute solution for E = 5.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804250E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804250E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804249E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.96804248E-16
For potential 3
Number of asymptotic regions = 66
Final point in integration = 0.15437121E+03 Angstroms
Time Now = 91.6426 Delta time = 0.1783 End SolveHomo
Final T matrix
ROW 1
( 0.69948951E-02, 0.49247643E-04) (-0.56270432E-03,-0.44541643E-05)
(-0.19675232E-05, 0.33209715E-06)
ROW 2
(-0.56270432E-03,-0.44541643E-05) ( 0.92248768E-03, 0.15443338E-05)
(-0.61375215E-03,-0.41520810E-06)
ROW 3
(-0.19675232E-05, 0.33209715E-06) (-0.61375215E-03,-0.41520810E-06)
(-0.24417978E-03, 0.43631982E-06)
eigenphases
-0.5143949E-03 0.1140594E-02 0.7047238E-02
eigenphase sum 0.767344E-02 scattering length= -0.01266
eps+pi 0.314927E+01 eps+2*pi 0.629086E+01
MaxIter = 1 c.s. = 0.00049054 rmsk= 0.00022018 Abs eps 0.10000000E-05 Rel eps 0.00000000E+00
Time Now = 91.6429 Delta time = 0.0002 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.60000000E+01 eV ( 0.22049596E+00 AU)
Time Now = 91.6461 Delta time = 0.0032 End Fege
----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) = B2U 1
Form of the Green's operator used (iGrnType) = 1
Flag for dipole operator (DipoleFlag) = F
Maximum l for computed scattering solutions (LMaxK) = 10
Maximum number of iterations (itmax) = -1
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Maximum l to include in potential (lpotct) = -1
No exchange flag = F
Runge Kutta factor used (RungeKuttaFac) = 4
Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 40
Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-06
Asymptotic cutoff type (iAsymCond) = 1
Number of integration regions used = 48
Number of partial waves (np) = 3
Number of asymptotic solutions on the right (NAsymR) = 3
Number of asymptotic solutions on the left (NAsymL) = 3
First solution on left to compute is (NAsymLF) = 1
Last solution on left to compute is (NAsymLL) = 3
Maximum in the asymptotic region (lpasym) = 10
Number of partial waves in the asymptotic region (npasym) = 3
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 66
Maximum l used in usual function (lmax) = 15
Maximum m used in usual function (LMax) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 9
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 10
Higest l used in the asymptotic potential (lpzb) = 20
Maximum L used in the homogeneous solution (LMaxHomo) = 15
Number of partial waves in the homogeneous solution (npHomo) = 3
Time Now = 91.6503 Delta time = 0.0042 Energy independent setup
Compute solution for E = 6.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.00000000E+00 au
stpote at the end of the grid
For potential 1
i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.44408921E-15 Asymp Coef = -0.10418507E-09 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.31338075E-18 Asymp Moment = -0.21082389E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.24254326E-03 Asymp Moment = -0.16316865E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.13391545E-20 Asymp Moment = 0.15057158E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.33609964E-20 Asymp Moment = -0.37790304E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.44248749E-05 Asymp Moment = -0.49752319E+00 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703696E-16
i = 2 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703694E-16
i = 3 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703691E-16
i = 4 exps = -0.72837499E+02 -0.20000000E+01 stpote = -0.77703685E-16
For potential 3
Number of asymptotic regions = 68
Final point in integration = 0.14526844E+03 Angstroms
Time Now = 91.8286 Delta time = 0.1784 End SolveHomo
Final T matrix
ROW 1
( 0.76298196E-02, 0.58575085E-04) (-0.59789078E-03,-0.51729247E-05)
(-0.25324569E-05, 0.38046061E-06)
ROW 2
(-0.59789078E-03,-0.51729247E-05) ( 0.10244406E-02, 0.18525342E-05)
(-0.66749672E-03,-0.50634487E-06)
ROW 3
(-0.25324569E-05, 0.38046061E-06) (-0.66749672E-03,-0.50634487E-06)
(-0.26360410E-03, 0.51504607E-06)
eigenphases
-0.5540615E-03 0.1260802E-02 0.7684219E-02
eigenphase sum 0.839096E-02 scattering length= -0.01264
eps+pi 0.314998E+01 eps+2*pi 0.629158E+01
MaxIter = 1 c.s. = 0.00048630 rmsk= 0.00023922 Abs eps 0.10000000E-05 Rel eps 0.00000000E+00
Time Now = 91.8288 Delta time = 0.0002 End ScatStab
+ Command MatrixElementsCollect
+ 'test13loc.dat'
+ Command MatrixElementsCombine
+ 'test13se.dat'
+ Command TotalCrossSection
+
Using LMaxK 10
Continuum Symmetry SG -
E (eV) XS(angs^2) EPS(radians)
3.000000 12.147555 -1.074043
4.000000 10.350390 -1.204063
5.000000 8.906091 -1.309966
6.000000 7.733942 -1.400470
Continuum Symmetry SU -
E (eV) XS(angs^2) EPS(radians)
3.000000 2.046039 -0.381235
4.000000 2.493666 -0.489441
5.000000 2.822144 -0.587865
6.000000 3.051202 -0.677121
Continuum Symmetry PG -
E (eV) XS(angs^2) EPS(radians)
3.000000 1.813274 0.335215
4.000000 11.900099 1.484540
5.000000 5.600647 2.260279
6.000000 3.264839 2.436232
Continuum Symmetry PU -
E (eV) XS(angs^2) EPS(radians)
3.000000 0.561506 -0.198429
4.000000 0.790120 -0.269386
5.000000 0.982950 -0.334035
6.000000 1.140464 -0.392352
Continuum Symmetry DG -
E (eV) XS(angs^2) EPS(radians)
3.000000 0.028352 0.038930
4.000000 0.047585 0.059655
5.000000 0.074291 0.084692
6.000000 0.108217 0.113301
Continuum Symmetry DU -
E (eV) XS(angs^2) EPS(radians)
3.000000 0.000426 -0.001485
4.000000 0.000534 -0.000123
5.000000 0.000764 0.002167
6.000000 0.001175 0.005442
Continuum Symmetry FG -
E (eV) XS(angs^2) EPS(radians)
3.000000 0.000241 0.001604
4.000000 0.000250 0.002031
5.000000 0.000262 0.002518
6.000000 0.000279 0.003091
Continuum Symmetry FU -
E (eV) XS(angs^2) EPS(radians)
3.000000 0.002715 0.014117
4.000000 0.002905 0.016907
5.000000 0.003196 0.019865
6.000000 0.003592 0.023102
Continuum Symmetry GG -
E (eV) XS(angs^2) EPS(radians)
3.000000 0.001291 0.011962
4.000000 0.001282 0.013802
5.000000 0.001279 0.015450
6.000000 0.001283 0.016986
Continuum Symmetry GU -
E (eV) XS(angs^2) EPS(radians)
3.000000 0.000181 0.003592
4.000000 0.000183 0.004207
5.000000 0.000185 0.004774
6.000000 0.000187 0.005311
Continuum Symmetry A2G -
E (eV) XS(angs^2) EPS(radians)
3.000000 0.000046 0.001701
4.000000 0.000046 0.001961
5.000000 0.000046 0.002188
6.000000 0.000046 0.002392
Continuum Symmetry A2U -
E (eV) XS(angs^2) EPS(radians)
3.000000 0.000000 0.000000
4.000000 0.000000 0.000000
5.000000 0.000000 0.000000
6.000000 0.000000 0.000000
Continuum Symmetry B1G -
E (eV) XS(angs^2) EPS(radians)
3.000000 0.000087 0.001870
4.000000 0.000087 0.002182
5.000000 0.000088 0.002464
6.000000 0.000088 0.002727
Continuum Symmetry B1U -
E (eV) XS(angs^2) EPS(radians)
3.000000 0.000500 0.005973
4.000000 0.000495 0.006879
5.000000 0.000491 0.007673
6.000000 0.000486 0.008391
Continuum Symmetry B2G -
E (eV) XS(angs^2) EPS(radians)
3.000000 0.000087 0.001870
4.000000 0.000087 0.002182
5.000000 0.000088 0.002464
6.000000 0.000088 0.002727
Continuum Symmetry B2U -
E (eV) XS(angs^2) EPS(radians)
3.000000 0.000500 0.005973
4.000000 0.000495 0.006879
5.000000 0.000491 0.007673
6.000000 0.000486 0.008391
Largest value of LMaxK found 10
Total Cross Sections
Energy Total Cross Section
3.00000 19.01078
4.00000 38.33118
5.00000 25.05658
6.00000 19.82641
+ Command EDCS
+
Using 4 energies from T-matrices
All symmetries found for E = 3.000000 eV
----------------------------------------------------------------------
EDCS - differential cross section program
----------------------------------------------------------------------
Title -
Maximum l to use from k matrices (lmax) = 10
Minimum l to compute in the expansion of the DCS (lbigl) = 0
Maximum l to use in the expansion of the DCS (lbig) = 20
Unit to write DCS in plot format (iuplt) = 0
Number of angles at which to compute the DCS (nang) = 181
Print flag (iprint) = 0
Energy to compute the EDCS at (eV) = 3.00000000
Energy (eV)= 3.0000 Energy (ryd)= 0.2204960 xk= 0.4695700
AL coefficients
-1 0.30000000000000E+01
0 0.54024144947241E+01
1 0.20001646156811E+01
2 0.16217309831304E+01
3 -0.23809596992203E+01
4 0.13484188096544E+01
5 0.18365866949645E-01
6 -0.54365433880427E-02
7 -0.93590125117916E-02
8 -0.11746917802570E-01
9 -0.12283281740016E-01
10 -0.23835208666470E-02
11 -0.76078241600019E-02
12 -0.75374245037642E-02
13 0.33432407875908E-02
14 0.30033199764492E-02
15 0.26056300247965E-02
16 0.20828125035833E-02
17 0.16250245623748E-02
18 0.10940529158481E-02
19 0.64990686750683E-03
20 0.29032043488059E-03
For comparison
-1 3.00000 alcoef
0 5.40241 alcoef
1 2.00016 alcoef
2 1.62173 alcoef
3 -2.38096 alcoef
4 1.34842 alcoef
5 0.01837 alcoef
6 -0.00544 alcoef
7 -0.00936 alcoef
8 -0.01175 alcoef
9 -0.01228 alcoef
10 -0.00238 alcoef
11 -0.00761 alcoef
12 -0.00754 alcoef
13 0.00334 alcoef
14 0.00300 alcoef
15 0.00261 alcoef
16 0.00208 alcoef
17 0.00163 alcoef
18 0.00109 alcoef
19 0.00065 alcoef
20 0.00029 alcoef
Total Cross Section (Angstrom^2) = 0.1901078406E+02
Momentum Transfer Cross Section (Angstrom^2) = 0.1666462954E+02
Differential Cross Section
Ang Cross Section (Angstrom^2)
0.0 0.2231400208E+01
1.0 0.2231161563E+01
2.0 0.2230448997E+01
3.0 0.2229272353E+01
4.0 0.2227647196E+01
5.0 0.2225593626E+01
6.0 0.2223134767E+01
7.0 0.2220295068E+01
8.0 0.2217098568E+01
9.0 0.2213567274E+01
10.0 0.2209719795E+01
11.0 0.2205570366E+01
12.0 0.2201128328E+01
13.0 0.2196398136E+01
14.0 0.2191379873E+01
15.0 0.2186070245E+01
16.0 0.2180463969E+01
17.0 0.2174555429E+01
18.0 0.2168340485E+01
19.0 0.2161818259E+01
20.0 0.2154992777E+01
21.0 0.2147874311E+01
22.0 0.2140480336E+01
23.0 0.2132836010E+01
24.0 0.2124974145E+01
25.0 0.2116934679E+01
26.0 0.2108763677E+01
27.0 0.2100511939E+01
28.0 0.2092233323E+01
29.0 0.2083982879E+01
30.0 0.2075814939E+01
31.0 0.2067781262E+01
32.0 0.2059929356E+01
33.0 0.2052301052E+01
34.0 0.2044931404E+01
35.0 0.2037847943E+01
36.0 0.2031070286E+01
37.0 0.2024610104E+01
38.0 0.2018471379E+01
39.0 0.2012650923E+01
40.0 0.2007139067E+01
41.0 0.2001920477E+01
42.0 0.1996975009E+01
43.0 0.1992278559E+01
44.0 0.1987803853E+01
45.0 0.1983521144E+01
46.0 0.1979398800E+01
47.0 0.1975403768E+01
48.0 0.1971501926E+01
49.0 0.1967658335E+01
50.0 0.1963837396E+01
51.0 0.1960002950E+01
52.0 0.1956118333E+01
53.0 0.1952146394E+01
54.0 0.1948049510E+01
55.0 0.1943789586E+01
56.0 0.1939328063E+01
57.0 0.1934625926E+01
58.0 0.1929643720E+01
59.0 0.1924341566E+01
60.0 0.1918679196E+01
61.0 0.1912615989E+01
62.0 0.1906111033E+01
63.0 0.1899123214E+01
64.0 0.1891611336E+01
65.0 0.1883534299E+01
66.0 0.1874851326E+01
67.0 0.1865522264E+01
68.0 0.1855507949E+01
69.0 0.1844770640E+01
70.0 0.1833274518E+01
71.0 0.1820986238E+01
72.0 0.1807875502E+01
73.0 0.1793915661E+01
74.0 0.1779084291E+01
75.0 0.1763363741E+01
76.0 0.1746741619E+01
77.0 0.1729211195E+01
78.0 0.1710771712E+01
79.0 0.1691428584E+01
80.0 0.1671193486E+01
81.0 0.1650084330E+01
82.0 0.1628125137E+01
83.0 0.1605345826E+01
84.0 0.1581781914E+01
85.0 0.1557474173E+01
86.0 0.1532468242E+01
87.0 0.1506814225E+01
88.0 0.1480566290E+01
89.0 0.1453782275E+01
90.0 0.1426523326E+01
91.0 0.1398853573E+01
92.0 0.1370839835E+01
93.0 0.1342551376E+01
94.0 0.1314059699E+01
95.0 0.1285438384E+01
96.0 0.1256762956E+01
97.0 0.1228110789E+01
98.0 0.1199561040E+01
99.0 0.1171194592E+01
100.0 0.1143094018E+01
101.0 0.1115343550E+01
102.0 0.1088029037E+01
103.0 0.1061237894E+01
104.0 0.1035059028E+01
105.0 0.1009582721E+01
106.0 0.9849004745E+00
107.0 0.9611047928E+00
108.0 0.9382889028E+00
109.0 0.9165464014E+00
110.0 0.8959708283E+00
111.0 0.8766551633E+00
112.0 0.8586912530E+00
113.0 0.8421691750E+00
114.0 0.8271765516E+00
115.0 0.8137978305E+00
116.0 0.8021135482E+00
117.0 0.7921995988E+00
118.0 0.7841265285E+00
119.0 0.7779588737E+00
120.0 0.7737545640E+00
121.0 0.7715644012E+00
122.0 0.7714316295E+00
123.0 0.7733915998E+00
124.0 0.7774715341E+00
125.0 0.7836903863E+00
126.0 0.7920587946E+00
127.0 0.8025791172E+00
128.0 0.8152455409E+00
129.0 0.8300442496E+00
130.0 0.8469536420E+00
131.0 0.8659445844E+00
132.0 0.8869806890E+00
133.0 0.9100186061E+00
134.0 0.9350083223E+00
135.0 0.9618934568E+00
136.0 0.9906115505E+00
137.0 0.1021094342E+01
138.0 0.1053268029E+01
139.0 0.1087053505E+01
140.0 0.1122366585E+01
141.0 0.1159118197E+01
142.0 0.1197214559E+01
143.0 0.1236557333E+01
144.0 0.1277043762E+01
145.0 0.1318566787E+01
146.0 0.1361015169E+01
147.0 0.1404273603E+01
148.0 0.1448222845E+01
149.0 0.1492739865E+01
150.0 0.1537698029E+01
151.0 0.1582967332E+01
152.0 0.1628414684E+01
153.0 0.1673904256E+01
154.0 0.1719297903E+01
155.0 0.1764455650E+01
156.0 0.1809236256E+01
157.0 0.1853497834E+01
158.0 0.1897098528E+01
159.0 0.1939897232E+01
160.0 0.1981754331E+01
161.0 0.2022532457E+01
162.0 0.2062097226E+01
163.0 0.2100317958E+01
164.0 0.2137068353E+01
165.0 0.2172227111E+01
166.0 0.2205678492E+01
167.0 0.2237312807E+01
168.0 0.2267026839E+01
169.0 0.2294724187E+01
170.0 0.2320315558E+01
171.0 0.2343718986E+01
172.0 0.2364860006E+01
173.0 0.2383671787E+01
174.0 0.2400095218E+01
175.0 0.2414078987E+01
176.0 0.2425579617E+01
177.0 0.2434561506E+01
178.0 0.2440996943E+01
179.0 0.2444866129E+01
180.0 0.2446157178E+01
Time Now = 91.9770 Delta time = 0.1482 End EDCS
All symmetries found for E = 4.000000 eV
----------------------------------------------------------------------
EDCS - differential cross section program
----------------------------------------------------------------------
Title -
Maximum l to use from k matrices (lmax) = 10
Minimum l to compute in the expansion of the DCS (lbigl) = 0
Maximum l to use in the expansion of the DCS (lbig) = 20
Unit to write DCS in plot format (iuplt) = 0
Number of angles at which to compute the DCS (nang) = 181
Print flag (iprint) = 0
Energy to compute the EDCS at (eV) = 4.00000000
Energy (eV)= 4.0000 Energy (ryd)= 0.2939946 xk= 0.5422127
AL coefficients
-1 0.40000000000000E+01
0 0.10892813516726E+02
1 0.52795257434686E+01
2 0.16583639633200E+02
3 0.19107837464059E+01
4 0.79778070537556E+01
5 0.17750496397250E-01
6 0.55645009062319E-02
7 -0.76793324952001E-02
8 -0.10831044593922E-01
9 -0.15362172809479E-01
10 -0.58042050518511E-02
11 0.35215871285194E-02
12 0.28595607186885E-02
13 0.32174969010915E-02
14 0.29899855348777E-02
15 0.26059922286079E-02
16 0.20834453955347E-02
17 0.16255692639107E-02
18 0.10945020858479E-02
19 0.65028442273676E-03
20 0.29047938984063E-03
For comparison
-1 4.00000 alcoef
0 10.89281 alcoef
1 5.27953 alcoef
2 16.58364 alcoef
3 1.91078 alcoef
4 7.97781 alcoef
5 0.01775 alcoef
6 0.00556 alcoef
7 -0.00768 alcoef
8 -0.01083 alcoef
9 -0.01536 alcoef
10 -0.00580 alcoef
11 0.00352 alcoef
12 0.00286 alcoef
13 0.00322 alcoef
14 0.00299 alcoef
15 0.00261 alcoef
16 0.00208 alcoef
17 0.00163 alcoef
18 0.00109 alcoef
19 0.00065 alcoef
20 0.00029 alcoef
Total Cross Section (Angstrom^2) = 0.3833118058E+02
Momentum Transfer Cross Section (Angstrom^2) = 0.3213839869E+02
Differential Cross Section
Ang Cross Section (Angstrom^2)
0.0 0.1194297741E+02
1.0 0.1193669603E+02
2.0 0.1191787493E+02
3.0 0.1188658275E+02
4.0 0.1184293258E+02
5.0 0.1178708011E+02
6.0 0.1171922115E+02
7.0 0.1163958873E+02
8.0 0.1154845005E+02
9.0 0.1144610319E+02
10.0 0.1133287410E+02
11.0 0.1120911374E+02
12.0 0.1107519564E+02
13.0 0.1093151393E+02
14.0 0.1077848184E+02
15.0 0.1061653068E+02
16.0 0.1044610925E+02
17.0 0.1026768357E+02
18.0 0.1008173679E+02
19.0 0.9888769163E+01
20.0 0.9689297970E+01
21.0 0.9483857175E+01
22.0 0.9272996782E+01
23.0 0.9057281774E+01
24.0 0.8837290580E+01
25.0 0.8613613078E+01
26.0 0.8386848130E+01
27.0 0.8157600738E+01
28.0 0.7926478867E+01
29.0 0.7694090075E+01
30.0 0.7461038021E+01
31.0 0.7227918992E+01
32.0 0.6995318533E+01
33.0 0.6763808271E+01
34.0 0.6533942999E+01
35.0 0.6306258070E+01
36.0 0.6081267103E+01
37.0 0.5859460029E+01
38.0 0.5641301427E+01
39.0 0.5427229147E+01
40.0 0.5217653160E+01
41.0 0.5012954607E+01
42.0 0.4813485008E+01
43.0 0.4619565595E+01
44.0 0.4431486753E+01
45.0 0.4249507559E+01
46.0 0.4073855415E+01
47.0 0.3904725789E+01
48.0 0.3742282075E+01
49.0 0.3586655597E+01
50.0 0.3437945766E+01
51.0 0.3296220415E+01
52.0 0.3161516316E+01
53.0 0.3033839883E+01
54.0 0.2913168059E+01
55.0 0.2799449370E+01
56.0 0.2692605128E+01
57.0 0.2592530760E+01
58.0 0.2499097242E+01
59.0 0.2412152594E+01
60.0 0.2331523440E+01
61.0 0.2257016586E+01
62.0 0.2188420615E+01
63.0 0.2125507488E+01
64.0 0.2068034148E+01
65.0 0.2015744120E+01
66.0 0.1968369126E+01
67.0 0.1925630704E+01
68.0 0.1887241849E+01
69.0 0.1852908683E+01
70.0 0.1822332139E+01
71.0 0.1795209687E+01
72.0 0.1771237062E+01
73.0 0.1750110022E+01
74.0 0.1731526094E+01
75.0 0.1715186318E+01
76.0 0.1700796957E+01
77.0 0.1688071181E+01
78.0 0.1676730685E+01
79.0 0.1666507256E+01
80.0 0.1657144270E+01
81.0 0.1648398107E+01
82.0 0.1640039498E+01
83.0 0.1631854786E+01
84.0 0.1623647105E+01
85.0 0.1615237481E+01
86.0 0.1606465843E+01
87.0 0.1597191952E+01
88.0 0.1587296224E+01
89.0 0.1576680467E+01
90.0 0.1565268491E+01
91.0 0.1553006604E+01
92.0 0.1539863976E+01
93.0 0.1525832855E+01
94.0 0.1510928633E+01
95.0 0.1495189759E+01
96.0 0.1478677481E+01
97.0 0.1461475430E+01
98.0 0.1443689045E+01
99.0 0.1425444837E+01
100.0 0.1406889518E+01
101.0 0.1388188981E+01
102.0 0.1369527161E+01
103.0 0.1351104782E+01
104.0 0.1333137999E+01
105.0 0.1315856951E+01
106.0 0.1299504228E+01
107.0 0.1284333268E+01
108.0 0.1270606686E+01
109.0 0.1258594549E+01
110.0 0.1248572600E+01
111.0 0.1240820438E+01
112.0 0.1235619675E+01
113.0 0.1233252060E+01
114.0 0.1233997602E+01
115.0 0.1238132695E+01
116.0 0.1245928262E+01
117.0 0.1257647919E+01
118.0 0.1273546202E+01
119.0 0.1293866832E+01
120.0 0.1318841062E+01
121.0 0.1348686092E+01
122.0 0.1383603572E+01
123.0 0.1423778193E+01
124.0 0.1469376367E+01
125.0 0.1520544996E+01
126.0 0.1577410338E+01
127.0 0.1640076955E+01
128.0 0.1708626751E+01
129.0 0.1783118109E+01
130.0 0.1863585098E+01
131.0 0.1950036791E+01
132.0 0.2042456672E+01
133.0 0.2140802143E+01
134.0 0.2245004147E+01
135.0 0.2354966900E+01
136.0 0.2470567753E+01
137.0 0.2591657180E+01
138.0 0.2718058897E+01
139.0 0.2849570126E+01
140.0 0.2985961989E+01
141.0 0.3126980045E+01
142.0 0.3272344956E+01
143.0 0.3421753287E+01
144.0 0.3574878426E+01
145.0 0.3731371624E+01
146.0 0.3890863147E+01
147.0 0.4052963536E+01
148.0 0.4217264963E+01
149.0 0.4383342692E+01
150.0 0.4550756632E+01
151.0 0.4719052976E+01
152.0 0.4887765938E+01
153.0 0.5056419563E+01
154.0 0.5224529630E+01
155.0 0.5391605613E+01
156.0 0.5557152714E+01
157.0 0.5720673951E+01
158.0 0.5881672280E+01
159.0 0.6039652745E+01
160.0 0.6194124636E+01
161.0 0.6344603640E+01
162.0 0.6490613965E+01
163.0 0.6631690424E+01
164.0 0.6767380464E+01
165.0 0.6897246122E+01
166.0 0.7020865912E+01
167.0 0.7137836609E+01
168.0 0.7247774959E+01
169.0 0.7350319274E+01
170.0 0.7445130944E+01
171.0 0.7531895833E+01
172.0 0.7610325586E+01
173.0 0.7680158821E+01
174.0 0.7741162221E+01
175.0 0.7793131516E+01
176.0 0.7835892345E+01
177.0 0.7869301002E+01
178.0 0.7893245060E+01
179.0 0.7907643860E+01
180.0 0.7912448860E+01
Time Now = 92.1041 Delta time = 0.1271 End EDCS
All symmetries found for E = 5.000000 eV
----------------------------------------------------------------------
EDCS - differential cross section program
----------------------------------------------------------------------
Title -
Maximum l to use from k matrices (lmax) = 10
Minimum l to compute in the expansion of the DCS (lbigl) = 0
Maximum l to use in the expansion of the DCS (lbig) = 20
Unit to write DCS in plot format (iuplt) = 0
Number of angles at which to compute the DCS (nang) = 181
Print flag (iprint) = 0
Energy to compute the EDCS at (eV) = 5.00000000
Energy (eV)= 5.0000 Energy (ryd)= 0.3674933 xk= 0.6062122
AL coefficients
-1 0.50000000000000E+01
0 0.71204876071914E+01
1 0.70970742166318E+01
2 0.10550452148843E+02
3 0.47815021750757E+01
4 0.33962257446081E+01
5 -0.86176706859566E-01
6 -0.48170362122497E-02
7 -0.93174156940378E-02
8 -0.11913628955721E-01
9 -0.22448144862000E-01
10 -0.12922847221754E-01
11 0.22713611939804E-01
12 0.20746503450439E-01
13 0.30569950627918E-02
14 0.29898510950990E-02
15 0.26055487643360E-02
16 0.20838950939207E-02
17 0.16260067011369E-02
18 0.10948633739232E-02
19 0.65058655999180E-03
20 0.29061562602935E-03
For comparison
-1 5.00000 alcoef
0 7.12049 alcoef
1 7.09707 alcoef
2 10.55045 alcoef
3 4.78150 alcoef
4 3.39623 alcoef
5 -0.08618 alcoef
6 -0.00482 alcoef
7 -0.00932 alcoef
8 -0.01191 alcoef
9 -0.02245 alcoef
10 -0.01292 alcoef
11 0.02271 alcoef
12 0.02075 alcoef
13 0.00306 alcoef
14 0.00299 alcoef
15 0.00261 alcoef
16 0.00208 alcoef
17 0.00163 alcoef
18 0.00109 alcoef
19 0.00065 alcoef
20 0.00029 alcoef
Total Cross Section (Angstrom^2) = 0.2505658394E+02
Momentum Transfer Cross Section (Angstrom^2) = 0.1673185275E+02
Differential Cross Section
Ang Cross Section (Angstrom^2)
0.0 0.9200618290E+01
1.0 0.9196247161E+01
2.0 0.9183151561E+01
3.0 0.9161384367E+01
4.0 0.9131032157E+01
5.0 0.9092212980E+01
6.0 0.9045073438E+01
7.0 0.8989785268E+01
8.0 0.8926541617E+01
9.0 0.8855553251E+01
10.0 0.8777044903E+01
11.0 0.8691251953E+01
12.0 0.8598417618E+01
13.0 0.8498790748E+01
14.0 0.8392624319E+01
15.0 0.8280174613E+01
16.0 0.8161701073E+01
17.0 0.8037466722E+01
18.0 0.7907739062E+01
19.0 0.7772791271E+01
20.0 0.7632903576E+01
21.0 0.7488364621E+01
22.0 0.7339472705E+01
23.0 0.7186536754E+01
24.0 0.7029876937E+01
25.0 0.6869824876E+01
26.0 0.6706723405E+01
27.0 0.6540925902E+01
28.0 0.6372795213E+01
29.0 0.6202702234E+01
30.0 0.6031024207E+01
31.0 0.5858142823E+01
32.0 0.5684442182E+01
33.0 0.5510306699E+01
34.0 0.5336118998E+01
35.0 0.5162257848E+01
36.0 0.4989096152E+01
37.0 0.4816999027E+01
38.0 0.4646321961E+01
39.0 0.4477409060E+01
40.0 0.4310591366E+01
41.0 0.4146185273E+01
42.0 0.3984491003E+01
43.0 0.3825791196E+01
44.0 0.3670349598E+01
45.0 0.3518409890E+01
46.0 0.3370194690E+01
47.0 0.3225904747E+01
48.0 0.3085718382E+01
49.0 0.2949791182E+01
50.0 0.2818255991E+01
51.0 0.2691223190E+01
52.0 0.2568781267E+01
53.0 0.2450997667E+01
54.0 0.2337919882E+01
55.0 0.2229576746E+01
56.0 0.2125979870E+01
57.0 0.2027125168E+01
58.0 0.1932994414E+01
59.0 0.1843556752E+01
60.0 0.1758770128E+01
61.0 0.1678582577E+01
62.0 0.1602933344E+01
63.0 0.1531753806E+01
64.0 0.1464968185E+01
65.0 0.1402494066E+01
66.0 0.1344242717E+01
67.0 0.1290119245E+01
68.0 0.1240022617E+01
69.0 0.1193845577E+01
70.0 0.1151474501E+01
71.0 0.1112789228E+01
72.0 0.1077662901E+01
73.0 0.1045961856E+01
74.0 0.1017545585E+01
75.0 0.9922668000E+00
76.0 0.9699716313E+00
77.0 0.9504999537E+00
78.0 0.9336858742E+00
79.0 0.9193583782E+00
80.0 0.9073421376E+00
81.0 0.8974584797E+00
82.0 0.8895265071E+00
83.0 0.8833643556E+00
84.0 0.8787905705E+00
85.0 0.8756255763E+00
86.0 0.8736932098E+00
87.0 0.8728222808E+00
88.0 0.8728481236E+00
89.0 0.8736140977E+00
90.0 0.8749729966E+00
91.0 0.8767883265E+00
92.0 0.8789354165E+00
93.0 0.8813023308E+00
94.0 0.8837905586E+00
95.0 0.8863154647E+00
96.0 0.8888064946E+00
97.0 0.8912071357E+00
98.0 0.8934746468E+00
99.0 0.8955795748E+00
100.0 0.8975050846E+00
101.0 0.8992461360E+00
102.0 0.9008085411E+00
103.0 0.9022079404E+00
104.0 0.9034687349E+00
105.0 0.9046230073E+00
106.0 0.9057094657E+00
107.0 0.9067724362E+00
108.0 0.9078609254E+00
109.0 0.9090277713E+00
110.0 0.9103288905E+00
111.0 0.9118226304E+00
112.0 0.9135692245E+00
113.0 0.9156303480E+00
114.0 0.9180687672E+00
115.0 0.9209480686E+00
116.0 0.9243324588E+00
117.0 0.9282866144E+00
118.0 0.9328755684E+00
119.0 0.9381646130E+00
120.0 0.9442191985E+00
121.0 0.9511048113E+00
122.0 0.9588868111E+00
123.0 0.9676302113E+00
124.0 0.9773993873E+00
125.0 0.9882577026E+00
126.0 0.1000267045E+01
127.0 0.1013487272E+01
128.0 0.1027975564E+01
129.0 0.1043785704E+01
130.0 0.1060967282E+01
131.0 0.1079564860E+01
132.0 0.1099617105E+01
133.0 0.1121155932E+01
134.0 0.1144205666E+01
135.0 0.1168782263E+01
136.0 0.1194892620E+01
137.0 0.1222533980E+01
138.0 0.1251693466E+01
139.0 0.1282347754E+01
140.0 0.1314462893E+01
141.0 0.1347994272E+01
142.0 0.1382886734E+01
143.0 0.1419074824E+01
144.0 0.1456483173E+01
145.0 0.1495026977E+01
146.0 0.1534612576E+01
147.0 0.1575138107E+01
148.0 0.1616494206E+01
149.0 0.1658564748E+01
150.0 0.1701227616E+01
151.0 0.1744355468E+01
152.0 0.1787816508E+01
153.0 0.1831475242E+01
154.0 0.1875193219E+01
155.0 0.1918829743E+01
156.0 0.1962242568E+01
157.0 0.2005288556E+01
158.0 0.2047824314E+01
159.0 0.2089706796E+01
160.0 0.2130793883E+01
161.0 0.2170944934E+01
162.0 0.2210021315E+01
163.0 0.2247886916E+01
164.0 0.2284408639E+01
165.0 0.2319456895E+01
166.0 0.2352906088E+01
167.0 0.2384635099E+01
168.0 0.2414527791E+01
169.0 0.2442473511E+01
170.0 0.2468367618E+01
171.0 0.2492112014E+01
172.0 0.2513615698E+01
173.0 0.2532795315E+01
174.0 0.2549575709E+01
175.0 0.2563890450E+01
176.0 0.2575682348E+01
177.0 0.2584903910E+01
178.0 0.2591517746E+01
179.0 0.2595496902E+01
180.0 0.2596825101E+01
Time Now = 92.2310 Delta time = 0.1270 End EDCS
All symmetries found for E = 6.000000 eV
----------------------------------------------------------------------
EDCS - differential cross section program
----------------------------------------------------------------------
Title -
Maximum l to use from k matrices (lmax) = 10
Minimum l to compute in the expansion of the DCS (lbigl) = 0
Maximum l to use in the expansion of the DCS (lbig) = 20
Unit to write DCS in plot format (iuplt) = 0
Number of angles at which to compute the DCS (nang) = 181
Print flag (iprint) = 0
Energy to compute the EDCS at (eV) = 6.00000000
Energy (eV)= 6.0000 Energy (ryd)= 0.4409919 xk= 0.6640722
AL coefficients
-1 0.60000000000000E+01
0 0.56341961239247E+01
1 0.61875257239831E+01
2 0.74894909132494E+01
3 0.40119878170968E+01
4 0.17903374404958E+01
5 -0.11853318618811E+00
6 -0.80395744652993E-02
7 -0.94318735840034E-02
8 -0.11920910085191E-01
9 -0.21262331203169E-01
10 -0.12740275387750E-01
11 0.21525983688293E-01
12 0.20151257743725E-01
13 0.28250088787105E-02
14 0.29712612605589E-02
15 0.26040043856438E-02
16 0.20841610674132E-02
17 0.16263675790350E-02
18 0.10951695444308E-02
19 0.65084115293228E-03
20 0.29072810978131E-03
For comparison
-1 6.00000 alcoef
0 5.63420 alcoef
1 6.18753 alcoef
2 7.48949 alcoef
3 4.01199 alcoef
4 1.79034 alcoef
5 -0.11853 alcoef
6 -0.00804 alcoef
7 -0.00943 alcoef
8 -0.01192 alcoef
9 -0.02126 alcoef
10 -0.01274 alcoef
11 0.02153 alcoef
12 0.02015 alcoef
13 0.00283 alcoef
14 0.00297 alcoef
15 0.00260 alcoef
16 0.00208 alcoef
17 0.00163 alcoef
18 0.00110 alcoef
19 0.00065 alcoef
20 0.00029 alcoef
Total Cross Section (Angstrom^2) = 0.1982641020E+02
Momentum Transfer Cross Section (Angstrom^2) = 0.1256856185E+02
Differential Cross Section
Ang Cross Section (Angstrom^2)
0.0 0.6997194307E+01
1.0 0.6994162449E+01
2.0 0.6985080317E+01
3.0 0.6969987786E+01
4.0 0.6948949844E+01
5.0 0.6922054475E+01
6.0 0.6889409918E+01
7.0 0.6851141444E+01
8.0 0.6807387885E+01
9.0 0.6758298125E+01
10.0 0.6704027762E+01
11.0 0.6644736137E+01
12.0 0.6580583888E+01
13.0 0.6511731144E+01
14.0 0.6438336419E+01
15.0 0.6360556217E+01
16.0 0.6278545316E+01
17.0 0.6192457631E+01
18.0 0.6102447544E+01
19.0 0.6008671563E+01
20.0 0.5911290129E+01
21.0 0.5810469446E+01
22.0 0.5706383155E+01
23.0 0.5599213762E+01
24.0 0.5489153703E+01
25.0 0.5376405996E+01
26.0 0.5261184459E+01
27.0 0.5143713482E+01
28.0 0.5024227411E+01
29.0 0.4902969571E+01
30.0 0.4780191028E+01
31.0 0.4656149126E+01
32.0 0.4531105913E+01
33.0 0.4405326484E+01
34.0 0.4279077321E+01
35.0 0.4152624656E+01
36.0 0.4026232893E+01
37.0 0.3900163086E+01
38.0 0.3774671494E+01
39.0 0.3650008191E+01
40.0 0.3526415743E+01
41.0 0.3404127921E+01
42.0 0.3283368482E+01
43.0 0.3164349998E+01
44.0 0.3047272759E+01
45.0 0.2932323780E+01
46.0 0.2819675930E+01
47.0 0.2709487220E+01
48.0 0.2601900285E+01
49.0 0.2497042089E+01
50.0 0.2395023872E+01
51.0 0.2295941349E+01
52.0 0.2199875166E+01
53.0 0.2106891592E+01
54.0 0.2017043417E+01
55.0 0.1930371029E+01
56.0 0.1846903595E+01
57.0 0.1766660319E+01
58.0 0.1689651696E+01
59.0 0.1615880715E+01
60.0 0.1545343957E+01
61.0 0.1478032548E+01
62.0 0.1413932919E+01
63.0 0.1353027383E+01
64.0 0.1295294478E+01
65.0 0.1240709125E+01
66.0 0.1189242579E+01
67.0 0.1140862221E+01
68.0 0.1095531210E+01
69.0 0.1053208039E+01
70.0 0.1013846024E+01
71.0 0.9773927770E+00
72.0 0.9437896846E+00
73.0 0.9129714436E+00
74.0 0.8848656713E+00
75.0 0.8593926236E+00
76.0 0.8364650412E+00
77.0 0.8159881423E+00
78.0 0.7978597745E+00
79.0 0.7819707341E+00
80.0 0.7682052565E+00
81.0 0.7564416776E+00
82.0 0.7465532571E+00
83.0 0.7384091551E+00
84.0 0.7318755420E+00
85.0 0.7268168197E+00
86.0 0.7230969265E+00
87.0 0.7205806916E+00
88.0 0.7191352038E+00
89.0 0.7186311557E+00
90.0 0.7189441229E+00
91.0 0.7199557414E+00
92.0 0.7215547470E+00
93.0 0.7236378465E+00
94.0 0.7261103981E+00
95.0 0.7288868835E+00
96.0 0.7318911654E+00
97.0 0.7350565325E+00
98.0 0.7383255422E+00
99.0 0.7416496792E+00
100.0 0.7449888561E+00
101.0 0.7483107858E+00
102.0 0.7515902598E+00
103.0 0.7548083682E+00
104.0 0.7579516948E+00
105.0 0.7610115213E+00
106.0 0.7639830701E+00
107.0 0.7668648093E+00
108.0 0.7696578407E+00
109.0 0.7723653845E+00
110.0 0.7749923691E+00
111.0 0.7775451301E+00
112.0 0.7800312165E+00
113.0 0.7824592981E+00
114.0 0.7848391651E+00
115.0 0.7871818073E+00
116.0 0.7894995565E+00
117.0 0.7918062763E+00
118.0 0.7941175790E+00
119.0 0.7964510504E+00
120.0 0.7988264616E+00
121.0 0.8012659473E+00
122.0 0.8037941312E+00
123.0 0.8064381817E+00
124.0 0.8092277798E+00
125.0 0.8121949907E+00
126.0 0.8153740280E+00
127.0 0.8188009101E+00
128.0 0.8225130091E+00
129.0 0.8265485021E+00
130.0 0.8309457354E+00
131.0 0.8357425234E+00
132.0 0.8409754007E+00
133.0 0.8466788559E+00
134.0 0.8528845716E+00
135.0 0.8596206998E+00
136.0 0.8669111960E+00
137.0 0.8747752377E+00
138.0 0.8832267431E+00
139.0 0.8922740059E+00
140.0 0.9019194534E+00
141.0 0.9121595297E+00
142.0 0.9229847025E+00
143.0 0.9343795830E+00
144.0 0.9463231480E+00
145.0 0.9587890481E+00
146.0 0.9717459851E+00
147.0 0.9851581397E+00
148.0 0.9989856331E+00
149.0 0.1013185004E+01
150.0 0.1027709691E+01
151.0 0.1042510498E+01
152.0 0.1057536049E+01
153.0 0.1072733211E+01
154.0 0.1088047483E+01
155.0 0.1103423356E+01
156.0 0.1118804636E+01
157.0 0.1134134727E+01
158.0 0.1149356888E+01
159.0 0.1164414452E+01
160.0 0.1179251021E+01
161.0 0.1193810637E+01
162.0 0.1208037934E+01
163.0 0.1221878275E+01
164.0 0.1235277892E+01
165.0 0.1248184015E+01
166.0 0.1260545026E+01
167.0 0.1272310615E+01
168.0 0.1283431970E+01
169.0 0.1293861995E+01
170.0 0.1303555551E+01
171.0 0.1312469745E+01
172.0 0.1320564239E+01
173.0 0.1327801589E+01
174.0 0.1334147603E+01
175.0 0.1339571704E+01
176.0 0.1344047287E+01
177.0 0.1347552056E+01
178.0 0.1350068325E+01
179.0 0.1351583272E+01
180.0 0.1352089122E+01
Time Now = 92.3581 Delta time = 0.1270 End EDCS
Time Now = 92.3583 Delta time = 0.0002 Finalize