Execution on n0214.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 2022-03-11 15:45:36.239 (GMT -0800)
Using 20 processors
Current git commit sha-1 250b41f1119b8017884e03dfd50b9bc0657f50e2
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+ Start of Input Records
#
# input file for test38
#
# N2 molden SCF, (3-sigma-g)^-1 photoionization, with computed time delays
#
TestOut
LMax 22 # maximum l to be used for wave functions
LMaxI 120
EMax 50.0 # EMax, maximum asymptotic energy in eV
FegeEng 13.0 # Energy correction (in eV) used in the fege potential
ScatEngN 0.5 0.5 45 # list of scattering energies
InitSym 'SG' # Initial state symmetry
InitSpinDeg 1 # Initial state spin degeneracy
OrbOccInit 2 2 2 2 2 4 # Orbital occupation of initial state
OrbOcc 2 2 2 2 1 4 # occupation of the orbital groups of target
SpinDeg 1 # Spin degeneracy of the total scattering state (=1 singlet)
TargSym 'SG' # Symmetry of the target state
TargSpinDeg 2 # Target spin degeneracy
IPot 15.581 # ionization potentail
EpsAsym 3 52.91772083
Convert '/global/home/users/rlucchese/Applications/LFyuchen/tests/test38.g03' 'gaussian'
GetBlms
ExpOrb
ScatSym 'SU' # Scattering symmetry of total final state
ScatContSym 'SU' # Scattering symmetry of continuum electron
FileName 'MatrixElements' '/global/home/users/rlucchese/Applications/LFyuchen/tests/outdir.lrc_rrl/test38SU.idy' 'REWIND'
GenFormPhIon
DipoleOp
GetPot
PhIon
GetCro
#
ScatSym 'PU' # Scattering symmetry of total final state
ScatContSym 'PU' # Scattering symmetry of continuum electron
FileName 'MatrixElements' '/global/home/users/rlucchese/Applications/LFyuchen/tests/outdir.lrc_rrl/test38PU.idy' 'REWIND'
GenFormPhIon
DipoleOp
GetPot
PhIon
GetCro
#
GetCro '/global/home/users/rlucchese/Applications/LFyuchen/tests/outdir.lrc_rrl/test38SU.idy'
'/global/home/users/rlucchese/Applications/LFyuchen/tests/outdir.lrc_rrl/test38PU.idy'
#
FileName 'PlotData' '/global/home/users/rlucchese/Applications/LFyuchen/tests/outdir.lrc_rrl/test38Data.dat'
FileName 'PlotData2D' '/global/home/users/rlucchese/Applications/LFyuchen/tests/outdir.lrc_rrl/test382DData.dat'
MFTimeDelayAngles
1 0 # iLVGet, 1 for length, Mu0, 0 forlinearly polarized
37 0. 180. # angles for Theta Electron
1 0. 0. # angles for Phi Electron
1 0. 0. # angles for Theta Field
1 0. 0. # angles for Phi Field
MFTimeDelay '/global/home/users/rlucchese/Applications/LFyuchen/tests/outdir.lrc_rrl/test38SU.idy'
'/global/home/users/rlucchese/Applications/LFyuchen/tests/outdir.lrc_rrl/test38PU.idy'
#
FileName 'PlotData' '/global/home/users/rlucchese/Applications/LFyuchen/tests/outdir.lrc_rrl/test38DataFull.dat'
FileName 'PlotData2D' ''
MFTimeDelayAngles
1 0 # iLVGet, 1 for length, Mu0, 0 forlinearly polarized
37 0. 180. # angles for Theta Electron
73 0. 360. # angles for Phi Electron
37 0. 180. # angles for Theta Field
1 0. 0. # angles for Phi Field
MFTimeDelay '/global/home/users/rlucchese/Applications/LFyuchen/tests/outdir.lrc_rrl/test38SU.idy'
'/global/home/users/rlucchese/Applications/LFyuchen/tests/outdir.lrc_rrl/test38PU.idy'
#
FileName 'PlotData' '/global/home/users/rlucchese/Applications/LFyuchen/tests/outdir.lrc_rrl/LFtest381DFull.dat'
FileName 'PlotData2D' '/global/home/users/rlucchese/Applications/LFyuchen/tests/outdir.lrc_rrl/LFtest382DFull.dat'
LFTimeDelayAngles
1 0 # iLVGet, 1 for length, Mu0, 0 forlinearly polarized
37 0. 180. # angles for LF Theta Electron
73 0. 360. # angles for alpha
37 0. 180. # angles for beta
73 0. 360. # angles for gamma
LFTimeDelay '/global/home/users/rlucchese/Applications/LFyuchen/tests/outdir.lrc_rrl/test38SU.idy'
'/global/home/users/rlucchese/Applications/LFyuchen/tests/outdir.lrc_rrl/test38PU.idy'
#
FileName 'PlotData' '/global/home/users/rlucchese/Applications/LFyuchen/tests/outdir.lrc_rrl/LFtest381DFW25.dat'
FileName 'PlotData2D' '/global/home/users/rlucchese/Applications/LFyuchen/tests/outdir.lrc_rrl/LFtest382DFW25.dat'
LFTimeDelayAngles
1 0 # iLVGet, 1 for length, Mu0, 0 forlinearly polarized
37 0. 25. # angles for LF Theta Electron
73 0. 360. # angles for alpha
37 0. 180. # angles for beta
73 0. 360. # angles for gamma
LFTimeDelay '/global/home/users/rlucchese/Applications/LFyuchen/tests/outdir.lrc_rrl/test38SU.idy'
'/global/home/users/rlucchese/Applications/LFyuchen/tests/outdir.lrc_rrl/test38PU.idy'
#
+ End of input reached
+ Data Record TestOut -
+ Data Record LMax - 22
+ Data Record LMaxI - 120
+ Data Record EMax - 50.0
+ Data Record FegeEng - 13.0
+ Data Record ScatEngN - 0.5 0.5 45
+ Data Record InitSym - 'SG'
+ Data Record InitSpinDeg - 1
+ Data Record OrbOccInit - 2 2 2 2 2 4
+ Data Record OrbOcc - 2 2 2 2 1 4
+ Data Record SpinDeg - 1
+ Data Record TargSym - 'SG'
+ Data Record TargSpinDeg - 2
+ Data Record IPot - 15.581
+ Data Record EpsAsym - 3 52.91772083
+ Command Convert
+ '/global/home/users/rlucchese/Applications/LFyuchen/tests/test38.g03' 'gaussian'
----------------------------------------------------------------------
GaussianCnv - read input from Gaussian output
----------------------------------------------------------------------
Conversion using g03
Changing the conversion factor for Bohr to Angstroms
New Value is 0.5291772083000000
Expansion center is (in Angstroms) -
0.0000000000 0.0000000000 0.0000000000
Command line = #HF/AUG-CC-PVTZ SCF=TIGHT 6D 10F GFINPUT PUNCH=MO
CardFlag = T
Normal Mode flag = F
Selecting orbitals
from 1 to 7 number already selected 0
Number of orbitals selected is 7
Highest orbital read in is = 7
Time Now = 0.0331 Delta time = 0.0331 End GaussianCnv
Atoms found 2 Coordinates in Angstroms
Z = 7 ZS = 7 r = 0.0000000000 0.0000000000 0.5488400000
Z = 7 ZS = 7 r = 0.0000000000 0.0000000000 -0.5488400000
Maximum distance from expansion center is 0.5488400000
+ 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 = 0.3469 Delta time = 0.3138 End GetPGroup
List of unique axes
N Vector Z R
1 0.00000 0.00000 1.00000 7 0.54884 7 0.54884
List of corresponding x axes
N Vector
1 1.00000 0.00000 0.00000
Computed default value of LMaxA = 11
Determining angular grid in GetAxMax LMax = 22 LMaxA = 11 LMaxAb = 44
MMax = 3 MMaxAbFlag = 2
For axis 1 mvals:
0 1 2 3 4 5 6 7 8 9 10 11 3 3 3 3 3 3 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 21 22 14 14 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6
6 6 6 6 6
----------------------------------------------------------------------
SymGen - generate symmetry adapted functions
----------------------------------------------------------------------
Point group is DAh
LMax 22
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 13 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 12 -1 -1 1 1 -1 -1 1
PG 2 6 12 -1 1 -1 1 -1 1 -1
DG 1 7 13 1 -1 -1 1 1 -1 -1
DG 2 8 13 1 1 1 1 1 1 1
FG 1 9 12 -1 -1 1 1 -1 -1 1
FG 2 10 12 -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 12 1 -1 -1 -1 -1 1 1
A2U 1 14 1 1 1 1 -1 -1 -1 -1
B1U 1 15 4 -1 -1 1 -1 1 1 -1
B2U 1 16 4 -1 1 -1 -1 1 -1 1
PU 1 17 14 -1 -1 1 -1 1 1 -1
PU 2 18 14 -1 1 -1 -1 1 -1 1
DU 1 19 12 1 -1 -1 -1 -1 1 1
DU 2 20 12 1 1 1 -1 -1 -1 -1
FU 1 21 13 -1 -1 1 -1 1 1 -1
FU 2 22 13 -1 1 -1 -1 1 -1 1
GU 1 23 7 1 -1 -1 -1 -1 1 1
GU 2 24 7 1 1 1 -1 -1 -1 -1
Time Now = 1.6667 Delta time = 1.3198 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) 11( 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) 11( 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) 11( 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) 11( 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) 11( 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) 11( 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) 11( 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) 11( 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) 11( 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) 11( 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) 11( 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) 11( 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) 11( 7)
A2U 1 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 0) 6( 0) 7( 0) 8( 0) 9( 0)
10( 0) 11( 1)
B1U 1 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 1) 6( 1) 7( 2) 8( 2) 9( 3)
10( 3) 11( 4)
B2U 1 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 1) 6( 1) 7( 2) 8( 2) 9( 3)
10( 3) 11( 4)
PU 1 0( 0) 1( 1) 2( 1) 3( 2) 4( 2) 5( 3) 6( 3) 7( 4) 8( 4) 9( 6)
10( 6) 11( 9)
PU 2 0( 0) 1( 1) 2( 1) 3( 2) 4( 2) 5( 3) 6( 3) 7( 4) 8( 4) 9( 6)
10( 6) 11( 9)
DU 1 0( 0) 1( 0) 2( 0) 3( 1) 4( 1) 5( 2) 6( 2) 7( 3) 8( 3) 9( 5)
10( 5) 11( 7)
DU 2 0( 0) 1( 0) 2( 0) 3( 1) 4( 1) 5( 2) 6( 2) 7( 3) 8( 3) 9( 5)
10( 5) 11( 7)
FU 1 0( 0) 1( 0) 2( 0) 3( 1) 4( 1) 5( 2) 6( 2) 7( 4) 8( 4) 9( 6)
10( 6) 11( 8)
FU 2 0( 0) 1( 0) 2( 0) 3( 1) 4( 1) 5( 2) 6( 2) 7( 4) 8( 4) 9( 6)
10( 6) 11( 8)
GU 1 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 1) 6( 1) 7( 3) 8( 3) 9( 5)
10( 5) 11( 7)
GU 2 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 1) 6( 1) 7( 3) 8( 3) 9( 5)
10( 5) 11( 7)
----------------------------------------------------------------------
SymGen - generate symmetry adapted functions
----------------------------------------------------------------------
Point group is D2h
LMax 44
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 1 142 1 1 1 1 1 1 1
B1G 1 2 119 1 -1 -1 1 1 -1 -1
B2G 1 3 119 -1 -1 1 1 -1 -1 1
B3G 1 4 119 -1 1 -1 1 -1 1 -1
AU 1 5 112 1 1 1 -1 -1 -1 -1
B1U 1 6 134 1 -1 -1 -1 -1 1 1
B2U 1 7 123 -1 -1 1 -1 1 1 -1
B3U 1 8 123 -1 1 -1 -1 1 -1 1
Time Now = 1.6723 Delta time = 0.0056 End SymGen
+ Command ExpOrb
+
In GetRMax, RMaxEps = 0.10000000E-05 RMax = 9.7429727232 Angs
----------------------------------------------------------------------
GenGrid - Generate Radial Grid
----------------------------------------------------------------------
HFacGauss 10.00000
HFacWave 10.00000
GridFac 1
MinExpFac 300.00000
Maximum R in the grid (RMax) = 9.74297 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) = 9.74297 Angs
Factor to increase grid by (GridFac) = 1
1 Center at = 0.00000 Angs Alpha Max = 0.10000E+01
2 Center at = 0.54884 Angs Alpha Max = 0.14700E+05
Generated Grid
irg nin ntot step Angs R end Angs
1 8 8 0.19062E-02 0.01525
2 8 16 0.26839E-02 0.03672
3 8 24 0.43199E-02 0.07128
4 8 32 0.57890E-02 0.11759
5 8 40 0.67485E-02 0.17158
6 8 48 0.68608E-02 0.22647
7 8 56 0.63139E-02 0.27698
8 8 64 0.56134E-02 0.32188
9 8 72 0.49594E-02 0.36156
10 8 80 0.49866E-02 0.40145
11 8 88 0.55369E-02 0.44575
12 8 96 0.46954E-02 0.48331
13 8 104 0.29845E-02 0.50719
14 8 112 0.18971E-02 0.52236
15 8 120 0.12059E-02 0.53201
16 8 128 0.76649E-03 0.53814
17 8 136 0.53675E-03 0.54244
18 8 144 0.45383E-03 0.54607
19 8 152 0.34660E-03 0.54884
20 8 160 0.43646E-03 0.55233
21 8 168 0.46530E-03 0.55605
22 8 176 0.57358E-03 0.56064
23 8 184 0.87025E-03 0.56760
24 8 192 0.13836E-02 0.57867
25 8 200 0.21997E-02 0.59627
26 8 208 0.34972E-02 0.62425
27 8 216 0.55601E-02 0.66873
28 8 224 0.88398E-02 0.73945
29 8 232 0.10199E-01 0.82104
30 8 240 0.11324E-01 0.91163
31 8 248 0.15101E-01 1.03244
32 8 256 0.21632E-01 1.20549
33 8 264 0.32074E-01 1.46208
34 8 272 0.42552E-01 1.80250
35 8 280 0.47759E-01 2.18457
36 8 288 0.52194E-01 2.60212
37 8 296 0.55948E-01 3.04970
38 8 304 0.59122E-01 3.52268
39 8 312 0.61811E-01 4.01717
40 8 320 0.64100E-01 4.52997
41 8 328 0.66059E-01 5.05844
42 8 336 0.67747E-01 5.60042
43 8 344 0.69209E-01 6.15409
44 8 352 0.70484E-01 6.71796
45 8 360 0.71604E-01 7.29079
46 8 368 0.72592E-01 7.87153
47 8 376 0.73469E-01 8.45928
48 8 384 0.74252E-01 9.05330
49 8 392 0.74954E-01 9.65293
50 8 400 0.11255E-01 9.74297
Time Now = 1.7123 Delta time = 0.0400 End GenGrid
----------------------------------------------------------------------
AngGCt - generate angular functions
----------------------------------------------------------------------
Maximum scattering l (lmax) = 22
Maximum scattering m (mmaxs) = 22
Maximum numerical integration l (lmaxi) = 120
Maximum numerical integration m (mmaxi) = 120
Maximum l to include in the asymptotic region (lmasym) = 11
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 = 11
Number of regions of the same l expansion (NAngReg) = 10
Angular regions
1 L = 2 from ( 1) 0.00191 to ( 7) 0.01334
2 L = 4 from ( 8) 0.01525 to ( 15) 0.03404
3 L = 6 from ( 16) 0.03672 to ( 23) 0.06696
4 L = 7 from ( 24) 0.07128 to ( 31) 0.11180
5 L = 9 from ( 32) 0.11759 to ( 39) 0.16483
6 L = 11 from ( 40) 0.17158 to ( 47) 0.21961
7 L = 19 from ( 48) 0.22647 to ( 71) 0.35660
8 L = 22 from ( 72) 0.36156 to ( 240) 0.91163
9 L = 19 from ( 241) 0.92673 to ( 256) 1.20549
10 L = 11 from ( 257) 1.23757 to ( 400) 9.74297
There are 2 angular regions for computing spherical harmonics
1 lval = 11
2 lval = 22
Maximum number of processors is 49
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 = 72
Proc id = 2 Last grid point = 88
Proc id = 3 Last grid point = 104
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 = 176
Proc id = 10 Last grid point = 192
Proc id = 11 Last grid point = 200
Proc id = 12 Last grid point = 216
Proc id = 13 Last grid point = 232
Proc id = 14 Last grid point = 240
Proc id = 15 Last grid point = 256
Proc id = 16 Last grid point = 296
Proc id = 17 Last grid point = 328
Proc id = 18 Last grid point = 368
Proc id = 19 Last grid point = 400
Time Now = 1.7207 Delta time = 0.0084 End AngGCt
----------------------------------------------------------------------
RotOrb - Determine rotation of degenerate orbitals
----------------------------------------------------------------------
R of maximum density
1 Orig 1 Eng = -15.684112 SG 1 at max irg = 160 r = 0.55233
2 Orig 2 Eng = -15.680571 SU 1 at max irg = 160 r = 0.55233
3 Orig 3 Eng = -1.471973 SG 1 at max irg = 152 r = 0.54884
4 Orig 4 Eng = -0.779348 SU 1 at max irg = 240 r = 0.91163
5 Orig 5 Eng = -0.634301 SG 1 at max irg = 240 r = 0.91163
6 Orig 6 Eng = -0.614214 PU 1 at max irg = 216 r = 0.66873
7 Orig 7 Eng = -0.614214 PU 2 at max irg = 216 r = 0.66873
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 = 2.7206 Delta time = 0.9999 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 = 0.99803017
Orbital 2 of SU 1 symmetry normalization integral = 0.99760077
Orbital 3 of SG 1 symmetry normalization integral = 0.99989448
Orbital 4 of SU 1 symmetry normalization integral = 0.99989717
Orbital 5 of SG 1 symmetry normalization integral = 0.99999058
Orbital 6 of PU 1 symmetry normalization integral = 0.99999964
Time Now = 6.3496 Delta time = 3.6290 End ExpOrb
+ Data Record ScatSym - 'SU'
+ Data Record ScatContSym - 'SU'
+ Command FileName
+ 'MatrixElements' '/global/home/users/rlucchese/Applications/LFyuchen/tests/outdir.lrc_rrl/test38SU.idy' 'REWIND'
Opening file /global/home/users/rlucchese/Applications/LFyuchen/tests/outdir.lrc_rrl/test38SU.idy at position REWIND
+ Command GenFormPhIon
+
----------------------------------------------------------------------
SymProd - Construct products of symmetry types
----------------------------------------------------------------------
Number of sets of degenerate orbitals = 6
Set 1 has degeneracy 1
Orbital 1 is num 1 type = 1 name - SG 1
Set 2 has degeneracy 1
Orbital 1 is num 2 type = 13 name - SU 1
Set 3 has degeneracy 1
Orbital 1 is num 3 type = 1 name - SG 1
Set 4 has degeneracy 1
Orbital 1 is num 4 type = 13 name - SU 1
Set 5 has degeneracy 1
Orbital 1 is num 5 type = 1 name - SG 1
Set 6 has degeneracy 2
Orbital 1 is num 6 type = 17 name - PU 1
Orbital 2 is num 7 type = 18 name - PU 2
Orbital occupations by degenerate group
1 SG occ = 2
2 SU occ = 2
3 SG occ = 2
4 SU occ = 2
5 SG occ = 1
6 PU occ = 4
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)
Symmetry of the continuum orbital is SU
Symmetry of the total state is SU
Spin degeneracy of the total state is = 1
Symmetry of the target state is SG
Spin degeneracy of the target state is = 2
Symmetry of the initial state is SG
Spin degeneracy of the initial state is = 1
Orbital occupations of initial state by degenerate group
1 SG occ = 2
2 SU occ = 2
3 SG occ = 2
4 SU occ = 2
5 SG occ = 2
6 PU occ = 4
Open shell symmetry types
1 SG iele = 1
Use only configuration of type SG
MS2 = 1 SDGN = 2
NumAlpha = 1
List of determinants found
1: 1.00000 0.00000 1
Spin adapted configurations
Configuration 1
1: 1.00000 0.00000 1
Each irreducable representation is present the number of times indicated
SG ( 1)
representation SG component 1 fun 1
Symmeterized Function
1: 1.00000 0.00000 1
Open shell symmetry types
1 SG iele = 1
2 SU iele = 1
Use only configuration of type SU
Each irreducable representation is present the number of times indicated
SU ( 1)
representation SU component 1 fun 1
Symmeterized Function from AddNewShell
1: -0.70711 0.00000 1 4
2: 0.70711 0.00000 2 3
Open shell symmetry types
1 SG iele = 1
Use only configuration of type SG
MS2 = 1 SDGN = 2
NumAlpha = 1
List of determinants found
1: 1.00000 0.00000 1
Spin adapted configurations
Configuration 1
1: 1.00000 0.00000 1
Each irreducable representation is present the number of times indicated
SG ( 1)
representation SG component 1 fun 1
Symmeterized Function
1: 1.00000 0.00000 1
Direct product basis set
Direct product basis function
1: -0.70711 0.00000 1 2 3 4 5 6 7 8 9 11
12 13 14 16
2: 0.70711 0.00000 1 2 3 4 5 6 7 8 10 11
12 13 14 15
Closed shell target
Time Now = 6.3888 Delta time = 0.0392 End SymProd
----------------------------------------------------------------------
MatEle - Program to compute Matrix Elements over Determinants
----------------------------------------------------------------------
Configuration 1
1: -0.70711 0.00000 1 2 3 4 5 6 7 8 9 11
12 13 14 16
2: 0.70711 0.00000 1 2 3 4 5 6 7 8 10 11
12 13 14 15
Direct product Configuration Cont sym = 1 Targ sym = 1
1: -0.70711 0.00000 1 2 3 4 5 6 7 8 9 11
12 13 14 16
2: 0.70711 0.00000 1 2 3 4 5 6 7 8 10 11
12 13 14 15
Overlap of Direct Product expansion and Symmeterized states
Symmetry of Continuum = 9
Symmetry of target = 1
Symmetry of total states = 9
Total symmetry component = 1
Cont Target Component
Comp 1
1 0.10000000E+01
Initial State Configuration
1: 1.00000 0.00000 1 2 3 4 5 6 7 8 9 10
11 12 13 14
One electron matrix elements between initial and final states
1: -1.414213562 0.000000000 < 9| 15>
Reduced formula list
1 5 1 -0.1414213562E+01
Time Now = 6.3890 Delta time = 0.0003 End MatEle
+ Command DipoleOp
+
----------------------------------------------------------------------
DipoleOp - Dipole Operator Program
----------------------------------------------------------------------
Number of orbitals in formula for the dipole operator (NOrbSel) = 1
Symmetry of the continuum orbital (iContSym) = 9 or SU
Symmetry of total final state (iTotalSym) = 9 or SU
Symmetry of the initial state (iInitSym) = 1 or SG
Symmetry of the ionized target state (iTargSym) = 1 or SG
List of unique symmetry types
In the product of the symmetry types SU SG
Each irreducable representation is present the number of times indicated
SU ( 1)
In the product of the symmetry types SU SG
Each irreducable representation is present the number of times indicated
SU ( 1)
In the product of the symmetry types SU A2G
Each irreducable representation is present the number of times indicated
A2U ( 1)
In the product of the symmetry types SU B1G
Each irreducable representation is present the number of times indicated
B1U ( 1)
In the product of the symmetry types SU B2G
Each irreducable representation is present the number of times indicated
B2U ( 1)
In the product of the symmetry types SU PG
Each irreducable representation is present the number of times indicated
PU ( 1)
In the product of the symmetry types SU DG
Each irreducable representation is present the number of times indicated
DU ( 1)
In the product of the symmetry types SU FG
Each irreducable representation is present the number of times indicated
FU ( 1)
In the product of the symmetry types SU GG
Each irreducable representation is present the number of times indicated
GU ( 1)
In the product of the symmetry types SU SU
Each irreducable representation is present the number of times indicated
SG ( 1)
Unique dipole matrix type 1 Dipole symmetry type =SU
Final state symmetry type = SU Target sym =SG
Continuum type =SU
In the product of the symmetry types SU A2U
Each irreducable representation is present the number of times indicated
A2G ( 1)
In the product of the symmetry types SU B1U
Each irreducable representation is present the number of times indicated
B1G ( 1)
In the product of the symmetry types SU B2U
Each irreducable representation is present the number of times indicated
B2G ( 1)
In the product of the symmetry types SU PU
Each irreducable representation is present the number of times indicated
PG ( 1)
In the product of the symmetry types SU DU
Each irreducable representation is present the number of times indicated
DG ( 1)
In the product of the symmetry types SU FU
Each irreducable representation is present the number of times indicated
FG ( 1)
In the product of the symmetry types SU GU
Each irreducable representation is present the number of times indicated
GG ( 1)
In the product of the symmetry types PU SG
Each irreducable representation is present the number of times indicated
PU ( 1)
In the product of the symmetry types PU SG
Each irreducable representation is present the number of times indicated
PU ( 1)
In the product of the symmetry types PU A2G
Each irreducable representation is present the number of times indicated
PU ( 1)
In the product of the symmetry types PU B1G
Each irreducable representation is present the number of times indicated
GU ( 1)
In the product of the symmetry types PU B2G
Each irreducable representation is present the number of times indicated
GU ( 1)
In the product of the symmetry types PU PG
Each irreducable representation is present the number of times indicated
SU ( 1)
A2U ( 1)
DU ( 1)
In the product of the symmetry types PU DG
Each irreducable representation is present the number of times indicated
PU ( 1)
FU ( 1)
In the product of the symmetry types PU FG
Each irreducable representation is present the number of times indicated
DU ( 1)
GU ( 1)
In the product of the symmetry types PU GG
Each irreducable representation is present the number of times indicated
B1U ( 1)
B2U ( 1)
FU ( 1)
In the product of the symmetry types PU SU
Each irreducable representation is present the number of times indicated
PG ( 1)
In the product of the symmetry types PU A2U
Each irreducable representation is present the number of times indicated
PG ( 1)
In the product of the symmetry types PU B1U
Each irreducable representation is present the number of times indicated
GG ( 1)
In the product of the symmetry types PU B2U
Each irreducable representation is present the number of times indicated
GG ( 1)
In the product of the symmetry types PU PU
Each irreducable representation is present the number of times indicated
SG ( 1)
A2G ( 1)
DG ( 1)
Unique dipole matrix type 2 Dipole symmetry type =PU
Final state symmetry type = PU Target sym =SG
Continuum type =PU
In the product of the symmetry types PU DU
Each irreducable representation is present the number of times indicated
PG ( 1)
FG ( 1)
In the product of the symmetry types PU FU
Each irreducable representation is present the number of times indicated
DG ( 1)
GG ( 1)
In the product of the symmetry types PU GU
Each irreducable representation is present the number of times indicated
B1G ( 1)
B2G ( 1)
FG ( 1)
In the product of the symmetry types SU SG
Each irreducable representation is present the number of times indicated
SU ( 1)
In the product of the symmetry types PU SG
Each irreducable representation is present the number of times indicated
PU ( 1)
In the product of the symmetry types PU SG
Each irreducable representation is present the number of times indicated
PU ( 1)
Irreducible representation containing the dipole operator is SU
Number of different dipole operators in this representation is 1
In the product of the symmetry types SU SG
Each irreducable representation is present the number of times indicated
SU ( 1)
Vector of the total symmetry
ie = 1 ij = 1
1 ( 0.10000000E+01, 0.00000000E+00)
Component Dipole Op Sym = 1 goes to Total Sym component 1 phase = 1.0
Dipole operator types by symmetry components (x=1, y=2, z=3)
sym comp = 1
coefficients = 0.00000000 0.00000000 1.00000000
Formula for dipole operator
Dipole operator sym comp 1 index = 1
1 Cont comp 1 Orb 5 Coef = -1.4142135620
Symmetry type to write out (SymTyp) =SU
Time Now = 15.9125 Delta time = 9.5235 End DipoleOp
+ Command GetPot
+
----------------------------------------------------------------------
Den - Electron density construction program
----------------------------------------------------------------------
Total density = 13.00000000
Time Now = 15.9185 Delta time = 0.0060 End Den
----------------------------------------------------------------------
StPot - Compute the static potential from the density
----------------------------------------------------------------------
vasymp = 0.13000000E+02 facnorm = 0.10000000E+01
Time Now = 15.9312 Delta time = 0.0127 Electronic part
Time Now = 15.9320 Delta time = 0.0007 End StPot
+ Command PhIon
+
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.50000000E+00 eV ( 0.18374663E-01 AU)
Time Now = 15.9735 Delta time = 0.0415 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 12
Number of asymptotic solutions on the right (NAsymR) = 5
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) = 11
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 2
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 7
Time Now = 15.9837 Delta time = 0.0102 Energy independent setup
Compute solution for E = 0.5000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.12852786E-15
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.12852786E-15
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.12852787E-15
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.12852787E-15
For potential 3
Number of asymptotic regions = 7
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 16.6399 Delta time = 0.6562 End SolveHomo
Final Dipole matrix
ROW 1
(-0.24370860E+00,-0.15874273E+01) (-0.46474203E+00, 0.37177809E-01)
( 0.14455472E-04, 0.36398473E-03) (-0.38011573E-07, 0.12052134E-07)
(-0.15852247E-10, 0.68192339E-10)
ROW 2
(-0.14394591E+00,-0.93728549E+00) (-0.28008343E+00, 0.22235519E-01)
(-0.41540898E-04, 0.22052714E-03) (-0.75807190E-08, 0.44892063E-07)
(-0.54353503E-11, 0.32704013E-10)
MaxIter = 8 c.s. = 3.77485241 rmsk= 0.00000002 Abs eps 0.14216159E-05 Rel eps 0.12187482E-07
Time Now = 20.9133 Delta time = 4.2734 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.10000000E+01 eV ( 0.36749326E-01 AU)
Time Now = 20.9527 Delta time = 0.0394 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 12
Number of asymptotic solutions on the right (NAsymR) = 5
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) = 11
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 2
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 7
Time Now = 20.9604 Delta time = 0.0077 Energy independent setup
Compute solution for E = 1.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.13159256E-15
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.13159256E-15
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.13159256E-15
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.13159256E-15
For potential 3
Number of asymptotic regions = 9
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 21.5808 Delta time = 0.6204 End SolveHomo
Final Dipole matrix
ROW 1
(-0.18090263E+00,-0.15579023E+01) (-0.53842625E+00, 0.47895886E-01)
(-0.32562948E-03, 0.93131308E-03) (-0.11624903E-07, 0.39114079E-06)
(-0.15468456E-09, 0.27174416E-09)
ROW 2
(-0.10976689E+00,-0.94470696E+00) (-0.33250521E+00, 0.29381170E-01)
(-0.28429124E-03, 0.57694178E-03) (-0.20969713E-07, 0.34624344E-06)
(-0.82652186E-10, 0.18046419E-09)
MaxIter = 8 c.s. = 3.76792650 rmsk= 0.00000002 Abs eps 0.13747149E-05 Rel eps 0.14889987E-07
Time Now = 25.8548 Delta time = 4.2740 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.15000000E+01 eV ( 0.55123989E-01 AU)
Time Now = 25.8930 Delta time = 0.0382 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 12
Number of asymptotic solutions on the right (NAsymR) = 5
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) = 11
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 2
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 7
Time Now = 25.9007 Delta time = 0.0077 Energy independent setup
Compute solution for E = 1.5000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.13396512E-15
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.13396512E-15
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.13396513E-15
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.13396513E-15
For potential 3
Number of asymptotic regions = 11
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 26.5197 Delta time = 0.6190 End SolveHomo
Final Dipole matrix
ROW 1
(-0.12381854E+00,-0.15282232E+01) (-0.60778959E+00, 0.58974753E-01)
(-0.86476977E-03, 0.15327675E-02) (-0.24485973E-06, 0.12945608E-05)
(-0.55953289E-09, 0.82802156E-09)
ROW 2
(-0.77099500E-01,-0.95057715E+00) (-0.38419013E+00, 0.37071284E-01)
(-0.66844141E-03, 0.97137448E-03) (-0.24318239E-06, 0.10194527E-05)
(-0.36843294E-09, 0.61809033E-09)
MaxIter = 8 c.s. = 3.78220535 rmsk= 0.00000002 Abs eps 0.13304445E-05 Rel eps 0.20196037E-07
Time Now = 30.7918 Delta time = 4.2721 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.20000000E+01 eV ( 0.73498652E-01 AU)
Time Now = 30.8300 Delta time = 0.0382 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 12
Number of asymptotic solutions on the right (NAsymR) = 5
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) = 11
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 2
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 7
Time Now = 30.8377 Delta time = 0.0077 Energy independent setup
Compute solution for E = 2.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.11792946E-15
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.11792946E-15
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.11792946E-15
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.11792947E-15
For potential 3
Number of asymptotic regions = 13
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 31.4579 Delta time = 0.6201 End SolveHomo
Final Dipole matrix
ROW 1
(-0.71735321E-01,-0.14987547E+01) (-0.67337090E+00, 0.70947398E-01)
(-0.15651223E-02, 0.21741973E-02) (-0.93187003E-06, 0.27896555E-05)
(-0.15024705E-08, 0.20381694E-08)
ROW 2
(-0.45813344E-01,-0.95521386E+00) (-0.43526802E+00, 0.45652548E-01)
(-0.11770814E-02, 0.14086255E-02) (-0.82628357E-06, 0.21301392E-05)
(-0.11170810E-08, 0.15973778E-08)
MaxIter = 8 c.s. = 3.81595876 rmsk= 0.00000000 Abs eps 0.12886153E-05 Rel eps 0.31602021E-07
Time Now = 36.0734 Delta time = 4.6156 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.25000000E+01 eV ( 0.91873315E-01 AU)
Time Now = 36.1127 Delta time = 0.0392 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 12
Number of asymptotic solutions on the right (NAsymR) = 5
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) = 11
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 2
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 7
Time Now = 36.1204 Delta time = 0.0078 Energy independent setup
Compute solution for E = 2.5000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.11638368E-15
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.11638369E-15
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.11638369E-15
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.11638369E-15
For potential 3
Number of asymptotic regions = 14
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 36.7458 Delta time = 0.6254 End SolveHomo
Final Dipole matrix
ROW 1
(-0.24143220E-01,-0.14697230E+01) (-0.73563719E+00, 0.84203861E-01)
(-0.23990125E-02, 0.28472940E-02) (-0.22369020E-05, 0.48631386E-05)
(-0.34467673E-08, 0.41663189E-08)
ROW 2
(-0.15853152E-01,-0.95886444E+00) (-0.48587193E+00, 0.55412128E-01)
(-0.17977185E-02, 0.18845552E-02) (-0.19081385E-05, 0.36947186E-05)
(-0.27354256E-08, 0.33555983E-08)
MaxIter = 8 c.s. = 3.86775607 rmsk= 0.00000000 Abs eps 0.12490419E-05 Rel eps 0.40598274E-07
Time Now = 41.3553 Delta time = 4.6096 End ScatStab
----------------------------------------------------------------------
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 = 41.3940 Delta time = 0.0387 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 12
Number of asymptotic solutions on the right (NAsymR) = 5
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) = 11
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 2
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 7
Time Now = 41.4018 Delta time = 0.0077 Energy independent setup
Compute solution for E = 3.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.11969322E-15
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.11969322E-15
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.11969322E-15
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.11969323E-15
For potential 3
Number of asymptotic regions = 16
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 42.0240 Delta time = 0.6222 End SolveHomo
Final Dipole matrix
ROW 1
( 0.19372702E-01,-0.14413027E+01) (-0.79494487E+00, 0.99099076E-01)
(-0.33553752E-02, 0.35587929E-02) (-0.43134492E-05, 0.75591954E-05)
(-0.69441769E-08, 0.75783355E-08)
ROW 2
( 0.12819474E-01,-0.96175054E+00) (-0.53610436E+00, 0.66637841E-01)
(-0.25275124E-02, 0.24047964E-02) (-0.36299917E-05, 0.57644624E-05)
(-0.57511409E-08, 0.62180099E-08)
MaxIter = 8 c.s. = 3.93649974 rmsk= 0.00000000 Abs eps 0.12115837E-05 Rel eps 0.58129921E-07
Time Now = 46.6355 Delta time = 4.6116 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.35000000E+01 eV ( 0.12862264E+00 AU)
Time Now = 46.6739 Delta time = 0.0384 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 12
Number of asymptotic solutions on the right (NAsymR) = 5
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) = 11
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 2
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 7
Time Now = 46.6816 Delta time = 0.0077 Energy independent setup
Compute solution for E = 3.5000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.10669548E-15
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.10669548E-15
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.10669548E-15
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.10669548E-15
For potential 3
Number of asymptotic regions = 17
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 47.3047 Delta time = 0.6231 End SolveHomo
Final Dipole matrix
ROW 1
( 0.59144492E-01,-0.14136324E+01) (-0.85156232E+00, 0.11595179E+00)
(-0.44191871E-02, 0.43153402E-02) (-0.72754968E-05, 0.10915846E-04)
(-0.12618774E-07, 0.12658107E-07)
ROW 2
( 0.40224471E-01,-0.96407341E+00) (-0.58604155E+00, 0.79614724E-01)
(-0.33603774E-02, 0.29754048E-02) (-0.61122806E-05, 0.83903034E-05)
(-0.10786602E-07, 0.10546441E-07)
MaxIter = 8 c.s. = 4.02135478 rmsk= 0.00000000 Abs eps 0.11761459E-05 Rel eps 0.10271626E-06
Time Now = 51.9172 Delta time = 4.6125 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 = 51.9553 Delta time = 0.0380 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 12
Number of asymptotic solutions on the right (NAsymR) = 5
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) = 11
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 2
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 7
Time Now = 51.9629 Delta time = 0.0077 Energy independent setup
Compute solution for E = 4.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.10421639E-15
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.10421640E-15
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.10421640E-15
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.10421640E-15
For potential 3
Number of asymptotic regions = 18
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 52.5850 Delta time = 0.6221 End SolveHomo
Final Dipole matrix
ROW 1
( 0.95442192E-01,-0.13868249E+01) (-0.90568743E+00, 0.13507005E+00)
(-0.55778914E-02, 0.51226569E-02) (-0.11230704E-04, 0.14972714E-04)
(-0.21196121E-07, 0.19843259E-07)
ROW 2
( 0.66369153E-01,-0.96601720E+00) (-0.63573648E+00, 0.94640202E-01)
(-0.42912866E-02, 0.36022661E-02) (-0.94751623E-05, 0.11625899E-04)
(-0.18587884E-07, 0.16758128E-07)
MaxIter = 8 c.s. = 4.12170657 rmsk= 0.00000000 Abs eps 0.12302629E-05 Rel eps 0.15203087E-06
Time Now = 57.2067 Delta time = 4.6217 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.45000000E+01 eV ( 0.16537197E+00 AU)
Time Now = 57.2454 Delta time = 0.0387 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 12
Number of asymptotic solutions on the right (NAsymR) = 5
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) = 11
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 2
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 7
Time Now = 57.2531 Delta time = 0.0077 Energy independent setup
Compute solution for E = 4.5000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.10409563E-15
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.10409563E-15
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.10409563E-15
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.10409563E-15
For potential 3
Number of asymptotic regions = 19
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 57.8766 Delta time = 0.6236 End SolveHomo
Final Dipole matrix
ROW 1
( 0.12848458E+00,-0.13609762E+01) (-0.95745263E+00, 0.15676436E+00)
(-0.68201639E-02, 0.59879853E-02) (-0.16277271E-04, 0.19784685E-04)
(-0.33482196E-07, 0.29660666E-07)
ROW 2
( 0.91249032E-01,-0.96775294E+00) (-0.68521500E+00, 0.11203298E+00)
(-0.53156043E-02, 0.42927873E-02) (-0.13837016E-04, 0.15537975E-04)
(-0.30017773E-07, 0.25357195E-07)
MaxIter = 8 c.s. = 4.23712729 rmsk= 0.00000000 Abs eps 0.13353520E-05 Rel eps 0.24813160E-06
Time Now = 62.4886 Delta time = 4.6119 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 = 62.5272 Delta time = 0.0386 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 12
Number of asymptotic solutions on the right (NAsymR) = 5
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) = 11
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 2
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 7
Time Now = 62.5349 Delta time = 0.0077 Energy independent setup
Compute solution for E = 5.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.11558920E-15
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.11558920E-15
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.11558920E-15
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.11558920E-15
For potential 3
Number of asymptotic regions = 20
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 63.1585 Delta time = 0.6236 End SolveHomo
Final Dipole matrix
ROW 1
( 0.15844515E+00,-0.13361707E+01) (-0.10069271E+01, 0.18135527E+00)
(-0.81346708E-02, 0.69200861E-02) (-0.22500090E-04, 0.25425033E-04)
(-0.50344128E-07, 0.42751574E-07)
ROW 2
( 0.11484640E+00,-0.96944111E+00) (-0.73447055E+00, 0.13213927E+00)
(-0.64282896E-02, 0.50560060E-02) (-0.19311466E-04, 0.20210203E-04)
(-0.46046608E-07, 0.36960341E-07)
MaxIter = 8 c.s. = 4.36734348 rmsk= 0.00000000 Abs eps 0.14450636E-05 Rel eps 0.34832826E-06
Time Now = 67.7724 Delta time = 4.6139 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.55000000E+01 eV ( 0.20212129E+00 AU)
Time Now = 67.8110 Delta time = 0.0386 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 12
Number of asymptotic solutions on the right (NAsymR) = 5
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) = 11
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 2
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 7
Time Now = 67.8188 Delta time = 0.0078 Energy independent setup
Compute solution for E = 5.5000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.98158323E-16
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.98158324E-16
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.98158325E-16
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.98158325E-16
For potential 3
Number of asymptotic regions = 21
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 68.5053 Delta time = 0.6865 End SolveHomo
Final Dipole matrix
ROW 1
( 0.18545593E+00,-0.13124843E+01) (-0.10541154E+01, 0.20917862E+00)
(-0.95096256E-02, 0.79288790E-02) (-0.29970588E-04, 0.31986386E-04)
(-0.72700380E-07, 0.59897559E-07)
ROW 2
( 0.13712810E+00,-0.97123334E+00) (-0.78345669E+00, 0.15533802E+00)
(-0.76235749E-02, 0.59024379E-02) (-0.26006787E-04, 0.25745404E-04)
(-0.67749984E-07, 0.52324194E-07)
MaxIter = 8 c.s. = 4.51220261 rmsk= 0.00000000 Abs eps 0.15601433E-05 Rel eps 0.70270063E-06
Time Now = 73.1469 Delta time = 4.6416 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 = 73.1859 Delta time = 0.0390 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 12
Number of asymptotic solutions on the right (NAsymR) = 5
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) = 11
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 2
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 7
Time Now = 73.1936 Delta time = 0.0078 Energy independent setup
Compute solution for E = 6.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.10015696E-15
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.10015696E-15
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.10015697E-15
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.10015697E-15
For potential 3
Number of asymptotic regions = 22
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 73.8801 Delta time = 0.6865 End SolveHomo
Final Dipole matrix
ROW 1
( 0.20961043E+00,-0.12899855E+01) (-0.10989514E+01, 0.24058869E+00)
(-0.10932281E-01, 0.90249678E-02) (-0.38745306E-04, 0.39578058E-04)
(-0.10151189E-06, 0.82032009E-07)
ROW 2
( 0.15804317E+00,-0.97327332E+00) (-0.83207646E+00, 0.18204519E+00)
(-0.88945442E-02, 0.68438115E-02) (-0.34024222E-04, 0.32265069E-04)
(-0.96305942E-07, 0.72362786E-07)
MaxIter = 8 c.s. = 4.67163347 rmsk= 0.00000000 Abs eps 0.16811301E-05 Rel eps 0.10912307E-05
Time Now = 78.4893 Delta time = 4.6092 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.65000000E+01 eV ( 0.23887062E+00 AU)
Time Now = 78.5279 Delta time = 0.0386 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 12
Number of asymptotic solutions on the right (NAsymR) = 5
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) = 11
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 2
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 7
Time Now = 78.5355 Delta time = 0.0076 Energy independent setup
Compute solution for E = 6.5000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.10459649E-15
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.10459649E-15
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.10459649E-15
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.10459649E-15
For potential 3
Number of asymptotic regions = 23
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 79.2214 Delta time = 0.6859 End SolveHomo
Final Dipole matrix
ROW 1
( 0.23096583E+00,-0.12687348E+01) (-0.11412886E+01, 0.27595982E+00)
(-0.12387811E-01, 0.10219402E-01) (-0.48854854E-04, 0.48322113E-04)
(-0.13773290E-06, 0.11023050E-06)
ROW 2
( 0.17752037E+00,-0.97569587E+00) (-0.88016817E+00, 0.21271718E+00)
(-0.10232188E-01, 0.78929508E-02) (-0.43448653E-04, 0.39908010E-04)
(-0.13295715E-06, 0.98151466E-07)
MaxIter = 8 c.s. = 4.84559206 rmsk= 0.00000000 Abs eps 0.18081449E-05 Rel eps 0.13648800E-05
Time Now = 83.8374 Delta time = 4.6161 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.70000000E+01 eV ( 0.25724528E+00 AU)
Time Now = 83.8761 Delta time = 0.0386 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 12
Number of asymptotic solutions on the right (NAsymR) = 5
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) = 11
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 2
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 7
Time Now = 83.8838 Delta time = 0.0077 Energy independent setup
Compute solution for E = 7.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.87910208E-16
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.87910210E-16
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.87910213E-16
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.87910215E-16
For potential 3
Number of asymptotic regions = 24
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 84.5708 Delta time = 0.6870 End SolveHomo
Final Dipole matrix
ROW 1
( 0.24954236E+00,-0.12487793E+01) (-0.11808874E+01, 0.31568564E+00)
(-0.13858200E-01, 0.11524497E-01) (-0.60284895E-04, 0.58363898E-04)
(-0.18219390E-06, 0.14575360E-06)
ROW 2
( 0.19546382E+00,-0.97862374E+00) (-0.92748821E+00, 0.24785268E+00)
(-0.11624352E-01, 0.90644709E-02) (-0.54332181E-04, 0.48840493E-04)
(-0.17891843E-06, 0.13098302E-06)
MaxIter = 8 c.s. = 5.03399172 rmsk= 0.00000003 Abs eps 0.19405430E-05 Rel eps 0.42204869E-05
Time Now = 89.1809 Delta time = 4.6101 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.75000000E+01 eV ( 0.27561995E+00 AU)
Time Now = 89.2196 Delta time = 0.0387 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 12
Number of asymptotic solutions on the right (NAsymR) = 5
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) = 11
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 2
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 7
Time Now = 89.2273 Delta time = 0.0077 Energy independent setup
Compute solution for E = 7.5000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.93641893E-16
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.93641894E-16
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.93641896E-16
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.93641897E-16
For potential 3
Number of asymptotic regions = 25
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 89.9153 Delta time = 0.6880 End SolveHomo
Final Dipole matrix
ROW 1
( 0.26531949E+00,-0.12301509E+01) (-0.12173991E+01, 0.36017268E+00)
(-0.15322932E-01, 0.12954803E-01) (-0.72979268E-04, 0.69897523E-04)
(-0.23554340E-06, 0.19020967E-06)
ROW 2
( 0.21174624E+00,-0.98216501E+00) (-0.97369000E+00, 0.28799014E+00)
(-0.13056028E-01, 0.10375673E-01) (-0.66695675E-04, 0.59278669E-04)
(-0.23533726E-06, 0.17251484E-06)
MaxIter = 8 c.s. = 5.23662658 rmsk= 0.00000000 Abs eps 0.20763783E-05 Rel eps 0.38759889E-05
Time Now = 94.5224 Delta time = 4.6071 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.80000000E+01 eV ( 0.29399461E+00 AU)
Time Now = 94.5607 Delta time = 0.0384 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 12
Number of asymptotic solutions on the right (NAsymR) = 5
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) = 11
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 2
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 7
Time Now = 94.5685 Delta time = 0.0077 Energy independent setup
Compute solution for E = 8.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.90382304E-16
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.90382304E-16
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.90382305E-16
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.90382304E-16
For potential 3
Number of asymptotic regions = 25
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 95.2564 Delta time = 0.6880 End SolveHomo
Final Dipole matrix
ROW 1
( 0.27823632E+00,-0.12128641E+01) (-0.12503449E+01, 0.40982603E+00)
(-0.16760371E-01, 0.14524936E-01) (-0.86871852E-04, 0.83153968E-04)
(-0.29840483E-06, 0.24560297E-06)
ROW 2
( 0.22620517E+00,-0.98641161E+00) (-0.10182979E+01, 0.33369816E+00)
(-0.14510217E-01, 0.11844971E-01) (-0.80549944E-04, 0.71481000E-04)
(-0.30340971E-06, 0.22482768E-06)
MaxIter = 7 c.s. = 5.45307886 rmsk= 0.00000003 Abs eps 0.22116605E-05 Rel eps 0.64394202E-05
Time Now = 99.1990 Delta time = 3.9426 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.85000000E+01 eV ( 0.31236927E+00 AU)
Time Now = 99.2371 Delta time = 0.0381 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 12
Number of asymptotic solutions on the right (NAsymR) = 5
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) = 11
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 2
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 7
Time Now = 99.2451 Delta time = 0.0080 Energy independent setup
Compute solution for E = 8.5000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.83830326E-16
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.83830326E-16
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.83830326E-16
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.83830324E-16
For potential 3
Number of asymptotic regions = 26
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 99.9330 Delta time = 0.6879 End SolveHomo
Final Dipole matrix
ROW 1
( 0.28819699E+00,-0.11969060E+01) (-0.12790873E+01, 0.46502980E+00)
(-0.18144559E-01, 0.16245846E-01) (-0.10185638E-03, 0.98336546E-04)
(-0.37127469E-06, 0.31398165E-06)
ROW 2
( 0.23864360E+00,-0.99143029E+00) (-0.10606714E+01, 0.38556020E+00)
(-0.15965167E-01, 0.13488836E-01) (-0.95870712E-04, 0.85698205E-04)
(-0.38428944E-06, 0.29014875E-06)
MaxIter = 7 c.s. = 5.68255375 rmsk= 0.00000005 Abs eps 0.23395059E-05 Rel eps 0.64194061E-04
Time Now = 103.8739 Delta time = 3.9409 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.90000000E+01 eV ( 0.33074393E+00 AU)
Time Now = 103.9119 Delta time = 0.0380 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 12
Number of asymptotic solutions on the right (NAsymR) = 5
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) = 11
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 2
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 7
Time Now = 103.9196 Delta time = 0.0077 Energy independent setup
Compute solution for E = 9.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.84179742E-16
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.84179745E-16
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.84179749E-16
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.84179753E-16
For potential 3
Number of asymptotic regions = 27
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 104.6068 Delta time = 0.6873 End SolveHomo
Final Dipole matrix
ROW 1
( 0.29506694E+00,-0.11822180E+01) (-0.13028048E+01, 0.52612039E+00)
(-0.19440510E-01, 0.18127340E-01) (-0.11769285E-03, 0.11565340E-03)
(-0.45390388E-06, 0.39760477E-06)
ROW 2
( 0.24882327E+00,-0.99724561E+00) (-0.10999704E+01, 0.44415173E+00)
(-0.17389974E-01, 0.15323689E-01) (-0.11251274E-03, 0.10220318E-03)
(-0.47853620E-06, 0.37102667E-06)
MaxIter = 7 c.s. = 5.92366810 rmsk= 0.00000005 Abs eps 0.24495721E-05 Rel eps 0.17195608E-04
Time Now = 108.5530 Delta time = 3.9462 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.95000000E+01 eV ( 0.34911860E+00 AU)
Time Now = 108.5910 Delta time = 0.0380 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 12
Number of asymptotic solutions on the right (NAsymR) = 5
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) = 11
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 2
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 7
Time Now = 108.5987 Delta time = 0.0077 Energy independent setup
Compute solution for E = 9.5000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.75454823E-16
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.75454826E-16
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.75454830E-16
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.75454835E-16
For potential 3
Number of asymptotic regions = 28
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 109.2870 Delta time = 0.6883 End SolveHomo
Final Dipole matrix
ROW 1
( 0.29866799E+00,-0.11686899E+01) (-0.13204707E+01, 0.59333877E+00)
(-0.20608652E-01, 0.20180664E-01) (-0.13405833E-03, 0.13539551E-03)
(-0.54546689E-06, 0.49932646E-06)
ROW 2
( 0.25645645E+00,-0.10038320E+01) (-0.11351204E+01, 0.50999771E+00)
(-0.18747618E-01, 0.17368072E-01) (-0.13025158E-03, 0.12135518E-03)
(-0.58619502E-06, 0.47073234E-06)
MaxIter = 7 c.s. = 6.17426196 rmsk= 0.00000007 Abs eps 0.25285434E-05 Rel eps 0.16101833E-04
Time Now = 113.2384 Delta time = 3.9514 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.10000000E+02 eV ( 0.36749326E+00 AU)
Time Now = 113.2769 Delta time = 0.0385 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 12
Number of asymptotic solutions on the right (NAsymR) = 5
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) = 11
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 2
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 7
Time Now = 113.2846 Delta time = 0.0077 Energy independent setup
Compute solution for E = 10.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.86943406E-16
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.86943407E-16
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.86943410E-16
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.86943413E-16
For potential 3
Number of asymptotic regions = 28
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 113.9724 Delta time = 0.6878 End SolveHomo
Final Dipole matrix
ROW 1
( 0.29879721E+00,-0.11561474E+01) (-0.13308302E+01, 0.66676130E+00)
(-0.21607345E-01, 0.22409125E-01) (-0.15062418E-03, 0.15781488E-03)
(-0.64497659E-06, 0.62230931E-06)
ROW 2
( 0.26121867E+00,-0.10110990E+01) (-0.11647736E+01, 0.58350307E+00)
(-0.19996683E-01, 0.19634554E-01) (-0.14883952E-03, 0.14349875E-03)
(-0.70733352E-06, 0.59292062E-06)
MaxIter = 7 c.s. = 6.43112046 rmsk= 0.00000003 Abs eps 0.25625503E-05 Rel eps 0.31698326E-04
Time Now = 117.9223 Delta time = 3.9498 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.10500000E+02 eV ( 0.38586792E+00 AU)
Time Now = 117.9605 Delta time = 0.0383 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 12
Number of asymptotic solutions on the right (NAsymR) = 5
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) = 11
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 2
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 7
Time Now = 117.9682 Delta time = 0.0077 Energy independent setup
Compute solution for E = 10.5000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.79953045E-16
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.79953046E-16
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.79953047E-16
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.79953047E-16
For potential 3
Number of asymptotic regions = 29
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 118.6561 Delta time = 0.6878 End SolveHomo
Final Dipole matrix
ROW 1
( 0.29523798E+00,-0.11443178E+01) (-0.13323878E+01, 0.74621967E+00)
(-0.22383048E-01, 0.24804988E-01) (-0.16686404E-03, 0.18303310E-03)
(-0.75009208E-06, 0.76896420E-06)
ROW 2
( 0.26275498E+00,-0.10188559E+01) (-0.11872761E+01, 0.66487153E+00)
(-0.21082408E-01, 0.22126372E-01) (-0.16782706E-03, 0.16888697E-03)
(-0.84051238E-06, 0.74091601E-06)
MaxIter = 7 c.s. = 6.68956660 rmsk= 0.00000022 Abs eps 0.25415885E-05 Rel eps 0.24121037E-04
Time Now = 122.6043 Delta time = 3.9483 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.11000000E+02 eV ( 0.40424259E+00 AU)
Time Now = 122.6425 Delta time = 0.0381 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 12
Number of asymptotic solutions on the right (NAsymR) = 5
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) = 11
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 2
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 7
Time Now = 122.6501 Delta time = 0.0077 Energy independent setup
Compute solution for E = 11.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.79012701E-16
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.79012702E-16
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.79012704E-16
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.79012706E-16
For potential 3
Number of asymptotic regions = 30
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 123.3389 Delta time = 0.6888 End SolveHomo
Final Dipole matrix
ROW 1
( 0.28776739E+00,-0.11328205E+01) (-0.13234378E+01, 0.83119488E+00)
(-0.22875713E-01, 0.27356387E-01) (-0.18209481E-03, 0.21123491E-03)
(-0.85728828E-06, 0.94269807E-06)
ROW 2
( 0.26068525E+00,-0.10267950E+01) (-0.12006742E+01, 0.75398874E+00)
(-0.21940416E-01, 0.24842792E-01) (-0.18659332E-03, 0.19784418E-03)
(-0.98324194E-06, 0.91900481E-06)
MaxIter = 7 c.s. = 6.94321767 rmsk= 0.00000009 Abs eps 0.24640316E-05 Rel eps 0.18133035E-04
Time Now = 127.2816 Delta time = 3.9427 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.11500000E+02 eV ( 0.42261725E+00 AU)
Time Now = 127.3198 Delta time = 0.0382 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 12
Number of asymptotic solutions on the right (NAsymR) = 5
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) = 11
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 2
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 7
Time Now = 127.3275 Delta time = 0.0077 Energy independent setup
Compute solution for E = 11.5000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.72672980E-16
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.72672981E-16
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.72672981E-16
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.72672981E-16
For potential 3
Number of asymptotic regions = 30
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 128.0164 Delta time = 0.6890 End SolveHomo
Final Dipole matrix
ROW 1
( 0.27620939E+00,-0.11211546E+01) (-0.13021189E+01, 0.92067874E+00)
(-0.23027393E-01, 0.30032648E-01) (-0.19564111E-03, 0.24242409E-03)
(-0.96226498E-06, 0.11457846E-05)
ROW 2
( 0.25465165E+00,-0.10344715E+01) (-0.12027381E+01, 0.85026412E+00)
(-0.22503635E-01, 0.27765390E-01) (-0.20447503E-03, 0.23053144E-03)
(-0.11320731E-05, 0.11307929E-05)
MaxIter = 7 c.s. = 7.18365908 rmsk= 0.00000001 Abs eps 0.23380416E-05 Rel eps 0.45390781E-04
Time Now = 131.9622 Delta time = 3.9457 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.12000000E+02 eV ( 0.44099191E+00 AU)
Time Now = 132.0002 Delta time = 0.0380 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 12
Number of asymptotic solutions on the right (NAsymR) = 5
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) = 11
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 2
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 7
Time Now = 132.0078 Delta time = 0.0076 Energy independent setup
Compute solution for E = 12.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.65934352E-16
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.65934353E-16
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.65934354E-16
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.65934355E-16
For potential 3
Number of asymptotic regions = 31
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 132.6965 Delta time = 0.6887 End SolveHomo
Final Dipole matrix
ROW 1
( 0.26046882E+00,-0.11086700E+01) (-0.12665292E+01, 0.10130567E+01)
(-0.22772263E-01, 0.32781774E-01) (-0.20658093E-03, 0.27630779E-03)
(-0.10591471E-05, 0.13790173E-05)
ROW 2
( 0.24435416E+00,-0.10412642E+01) (-0.11910575E+01, 0.95247875E+00)
(-0.22693648E-01, 0.30853637E-01) (-0.22054339E-03, 0.26687757E-03)
(-0.12818390E-05, 0.13787249E-05)
MaxIter = 8 c.s. = 7.40020752 rmsk= 0.00000009 Abs eps 0.21785622E-05 Rel eps 0.31892262E-04
Time Now = 137.3051 Delta time = 4.6086 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.12500000E+02 eV ( 0.45936658E+00 AU)
Time Now = 137.3431 Delta time = 0.0380 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 12
Number of asymptotic solutions on the right (NAsymR) = 5
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) = 11
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 2
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 7
Time Now = 137.3507 Delta time = 0.0076 Energy independent setup
Compute solution for E = 12.5000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.71709731E-16
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.71709733E-16
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.71709736E-16
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.71709740E-16
For potential 3
Number of asymptotic regions = 32
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 138.0389 Delta time = 0.6882 End SolveHomo
Final Dipole matrix
ROW 1
( 0.24058634E+00,-0.10945968E+01) (-0.12149268E+01, 0.11059871E+01)
(-0.22053003E-01, 0.35536821E-01) (-0.21398553E-03, 0.31263241E-03)
(-0.11402209E-05, 0.16433433E-05)
ROW 2
( 0.22960900E+00,-0.10463906E+01) (-0.11632247E+01, 0.10586152E+01)
(-0.22434990E-01, 0.34049461E-01) (-0.23376127E-03, 0.30672638E-03)
(-0.14251214E-05, 0.16652372E-05)
MaxIter = 8 c.s. = 7.58010204 rmsk= 0.00000000 Abs eps 0.20020936E-05 Rel eps 0.10131660E-04
Time Now = 142.6544 Delta time = 4.6156 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.13000000E+02 eV ( 0.47774124E+00 AU)
Time Now = 142.6930 Delta time = 0.0386 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 12
Number of asymptotic solutions on the right (NAsymR) = 5
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) = 11
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 2
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 7
Time Now = 142.7008 Delta time = 0.0077 Energy independent setup
Compute solution for E = 13.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.65248781E-16
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.65248781E-16
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.65248782E-16
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.65248782E-16
For potential 3
Number of asymptotic regions = 32
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 143.3907 Delta time = 0.6899 End SolveHomo
Final Dipole matrix
ROW 1
( 0.21682334E+00,-0.10780630E+01) (-0.11460075E+01, 0.11963538E+01)
(-0.20829373E-01, 0.38199453E-01) (-0.21700522E-03, 0.35050759E-03)
(-0.11986309E-05, 0.19356994E-05)
ROW 2
( 0.21044328E+00,-0.10489124E+01) (-0.11171079E+01, 0.11657428E+01)
(-0.21663983E-01, 0.37259693E-01) (-0.24314853E-03, 0.34943645E-03)
(-0.15549196E-05, 0.19893310E-05)
MaxIter = 8 c.s. = 7.70896900 rmsk= 0.00000000 Abs eps 0.18246699E-05 Rel eps 0.71728302E-05
Time Now = 148.0072 Delta time = 4.6165 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.13500000E+02 eV ( 0.49611590E+00 AU)
Time Now = 148.0458 Delta time = 0.0386 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 12
Number of asymptotic solutions on the right (NAsymR) = 5
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) = 11
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 2
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 7
Time Now = 148.0535 Delta time = 0.0077 Energy independent setup
Compute solution for E = 13.5000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.73575399E-16
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.73575401E-16
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.73575404E-16
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.73575407E-16
For potential 3
Number of asymptotic regions = 33
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 148.7419 Delta time = 0.6884 End SolveHomo
Final Dipole matrix
ROW 1
( 0.18969895E+00,-0.10581606E+01) (-0.10592314E+01, 0.12803340E+01)
(-0.19077904E-01, 0.40654110E-01) (-0.21475049E-03, 0.38888802E-03)
(-0.12251722E-05, 0.22512194E-05)
ROW 2
( 0.18715098E+00,-0.10477896E+01) (-0.10512160E+01, 0.12700105E+01)
(-0.20330127E-01, 0.40367077E-01) (-0.24758571E-03, 0.39406053E-03)
(-0.16612351E-05, 0.23479070E-05)
MaxIter = 8 c.s. = 7.77184627 rmsk= 0.00000006 Abs eps 0.17785033E-05 Rel eps 0.80553847E-05
Time Now = 153.3528 Delta time = 4.6109 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.14000000E+02 eV ( 0.51449056E+00 AU)
Time Now = 153.3911 Delta time = 0.0383 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 12
Number of asymptotic solutions on the right (NAsymR) = 5
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) = 11
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 2
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 7
Time Now = 153.3988 Delta time = 0.0077 Energy independent setup
Compute solution for E = 14.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.72191818E-16
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.72191820E-16
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.72191821E-16
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.72191823E-16
For potential 3
Number of asymptotic regions = 33
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 154.0873 Delta time = 0.6885 End SolveHomo
Final Dipole matrix
ROW 1
( 0.16005088E+00,-0.10340619E+01) (-0.95518316E+00, 0.13536214E+01)
(-0.16818573E-01, 0.42771438E-01) (-0.20681235E-03, 0.42642913E-03)
(-0.12135774E-05, 0.25822690E-05)
ROW 2
( 0.16037857E+00,-0.10419932E+01) (-0.96512467E+00, 0.13667995E+01)
(-0.18424234E-01, 0.43231959E-01) (-0.24637853E-03, 0.43929164E-03)
(-0.17365376E-05, 0.27346368E-05)
MaxIter = 8 c.s. = 7.75496484 rmsk= 0.00000001 Abs eps 0.17204511E-05 Rel eps 0.31461798E-05
Time Now = 158.6998 Delta time = 4.6126 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.14500000E+02 eV ( 0.53286523E+00 AU)
Time Now = 158.7380 Delta time = 0.0381 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 12
Number of asymptotic solutions on the right (NAsymR) = 5
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) = 11
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 2
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 7
Time Now = 158.7456 Delta time = 0.0077 Energy independent setup
Compute solution for E = 14.5000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.65837883E-16
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.65837885E-16
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.65837887E-16
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.65837889E-16
For potential 3
Number of asymptotic regions = 34
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 159.4392 Delta time = 0.6936 End SolveHomo
Final Dipole matrix
ROW 1
( 0.12901641E+00,-0.10051252E+01) (-0.83583112E+00, 0.14118366E+01)
(-0.14107322E-01, 0.44415335E-01) (-0.19303772E-03, 0.46140160E-03)
(-0.11581674E-05, 0.29170608E-05)
ROW 2
( 0.13113591E+00,-0.10306183E+01) (-0.85984480E+00, 0.14510905E+01)
(-0.15974671E-01, 0.45697960E-01) (-0.23905319E-03, 0.48333811E-03)
(-0.17732381E-05, 0.31385323E-05)
MaxIter = 8 c.s. = 7.64770118 rmsk= 0.00000001 Abs eps 0.16537288E-05 Rel eps 0.20786884E-05
Time Now = 164.0510 Delta time = 4.6118 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.15000000E+02 eV ( 0.55123989E+00 AU)
Time Now = 164.0890 Delta time = 0.0380 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 12
Number of asymptotic solutions on the right (NAsymR) = 5
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) = 11
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 2
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 7
Time Now = 164.0966 Delta time = 0.0076 Energy independent setup
Compute solution for E = 15.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.71869949E-16
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.71869951E-16
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.71869955E-16
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.71869959E-16
For potential 3
Number of asymptotic regions = 35
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 164.7892 Delta time = 0.6926 End SolveHomo
Final Dipole matrix
ROW 1
( 0.97963186E-01,-0.97105322E+00) (-0.70461454E+00, 0.14510942E+01)
(-0.11049033E-01, 0.45472837E-01) (-0.17387952E-03, 0.49221650E-03)
(-0.10575882E-05, 0.32435026E-05)
ROW 2
( 0.10075385E+00,-0.10130658E+01) (-0.73804358E+00, 0.15180397E+01)
(-0.13064320E-01, 0.47622286E-01) (-0.22575356E-03, 0.52442034E-03)
(-0.17678897E-05, 0.35474193E-05)
MaxIter = 8 c.s. = 7.44493269 rmsk= 0.00000001 Abs eps 0.15805547E-05 Rel eps 0.96246580E-06
Time Now = 169.4019 Delta time = 4.6127 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.15500000E+02 eV ( 0.56961455E+00 AU)
Time Now = 169.4399 Delta time = 0.0380 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 12
Number of asymptotic solutions on the right (NAsymR) = 5
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) = 11
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 2
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 7
Time Now = 169.4475 Delta time = 0.0076 Energy independent setup
Compute solution for E = 15.5000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.61708528E-16
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.61708530E-16
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.61708532E-16
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.61708533E-16
For potential 3
Number of asymptotic regions = 35
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 170.1415 Delta time = 0.6940 End SolveHomo
Final Dipole matrix
ROW 1
( 0.68364994E-01,-0.93196663E+00) (-0.56624947E+00, 0.14685973E+01)
(-0.77874261E-02, 0.45856630E-01) (-0.15037407E-03, 0.51720529E-03)
(-0.91478053E-06, 0.35466612E-05)
ROW 2
( 0.70776631E-01,-0.98915091E+00) (-0.60398170E+00, 0.15636464E+01)
(-0.98245735E-02, 0.48880203E-01) (-0.20726159E-03, 0.56055308E-03)
(-0.17213073E-05, 0.39451386E-05)
MaxIter = 8 c.s. = 7.14851485 rmsk= 0.00000000 Abs eps 0.15025914E-05 Rel eps 0.49146016E-06
Time Now = 174.7570 Delta time = 4.6155 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.16000000E+02 eV ( 0.58798922E+00 AU)
Time Now = 174.7957 Delta time = 0.0387 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 12
Number of asymptotic solutions on the right (NAsymR) = 5
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) = 11
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 2
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 7
Time Now = 174.8034 Delta time = 0.0077 Energy independent setup
Compute solution for E = 16.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.70116545E-16
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.70116546E-16
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.70116546E-16
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.70116547E-16
For potential 3
Number of asymptotic regions = 36
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 175.4966 Delta time = 0.6932 End SolveHomo
Final Dipole matrix
ROW 1
( 0.41606000E-01,-0.88845219E+00) (-0.42624264E+00, 0.14631342E+01)
(-0.44874434E-02, 0.45535755E-01) (-0.12394694E-03, 0.53527055E-03)
(-0.73648885E-06, 0.38147630E-05)
ROW 2
( 0.42763491E-01,-0.95919521E+00) (-0.46311737E+00, 0.15853848E+01)
(-0.64202162E-02, 0.49400488E-01) (-0.18485946E-03, 0.59023712E-03)
(-0.16387880E-05, 0.43178932E-05)
MaxIter = 8 c.s. = 6.76790556 rmsk= 0.00000000 Abs eps 0.14212912E-05 Rel eps 0.23286804E-06
Time Now = 180.1108 Delta time = 4.6142 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.16500000E+02 eV ( 0.60636388E+00 AU)
Time Now = 180.1491 Delta time = 0.0383 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 12
Number of asymptotic solutions on the right (NAsymR) = 5
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) = 11
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 2
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 7
Time Now = 180.1567 Delta time = 0.0076 Energy independent setup
Compute solution for E = 16.5000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.70623562E-16
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.70623565E-16
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.70623569E-16
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.70623574E-16
For potential 3
Number of asymptotic regions = 36
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 180.8505 Delta time = 0.6937 End SolveHomo
Final Dipole matrix
ROW 1
( 0.18824247E-01,-0.84149213E+00) (-0.29022117E+00, 0.14352951E+01)
(-0.13220332E-02, 0.44528564E-01) (-0.96485088E-04, 0.54570258E-03)
(-0.53455015E-06, 0.40369894E-05)
ROW 2
( 0.18111128E-01,-0.92399385E+00) (-0.32145572E+00, 0.15825896E+01)
(-0.30372629E-02, 0.49162873E-01) (-0.16043361E-03, 0.61230270E-03)
(-0.15314479E-05, 0.46518547E-05)
MaxIter = 8 c.s. = 6.31919137 rmsk= 0.00000000 Abs eps 0.13380744E-05 Rel eps 0.13937274E-06
Time Now = 185.4656 Delta time = 4.6151 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.17000000E+02 eV ( 0.62473854E+00 AU)
Time Now = 185.5038 Delta time = 0.0382 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 12
Number of asymptotic solutions on the right (NAsymR) = 5
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) = 11
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 2
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 7
Time Now = 185.5115 Delta time = 0.0077 Energy independent setup
Compute solution for E = 17.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.56840880E-16
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.56840883E-16
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.56840887E-16
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.56840891E-16
For potential 3
Number of asymptotic regions = 37
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 186.2048 Delta time = 0.6933 End SolveHomo
Final Dipole matrix
ROW 1
( 0.75627916E-03,-0.79233490E+00) (-0.16321142E+00, 0.13873550E+01)
( 0.15605810E-02, 0.42909093E-01) (-0.69768367E-04, 0.54851129E-03)
(-0.32156477E-06, 0.42080580E-05)
ROW 2
(-0.21411848E-02,-0.88471100E+00) (-0.18476532E+00, 0.15564976E+01)
( 0.15257541E-03, 0.48209966E-01) (-0.13589743E-03, 0.62632763E-03)
(-0.14123405E-05, 0.49386740E-05)
MaxIter = 8 c.s. = 5.82289659 rmsk= 0.00000000 Abs eps 0.12543610E-05 Rel eps 0.11392786E-06
Time Now = 190.8172 Delta time = 4.6124 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.17500000E+02 eV ( 0.64311321E+00 AU)
Time Now = 190.8552 Delta time = 0.0380 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 12
Number of asymptotic solutions on the right (NAsymR) = 5
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) = 11
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 2
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 7
Time Now = 190.8628 Delta time = 0.0076 Energy independent setup
Compute solution for E = 17.5000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.60562865E-16
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.60562865E-16
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.60562866E-16
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.60562865E-16
For potential 3
Number of asymptotic regions = 37
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 191.5561 Delta time = 0.6933 End SolveHomo
Final Dipole matrix
ROW 1
(-0.12293540E-01,-0.74231948E+00) (-0.49094668E-01, 0.13228593E+01)
( 0.40412841E-02, 0.40787196E-01) (-0.45599997E-04, 0.54421406E-03)
(-0.11257571E-06, 0.43260104E-05)
ROW 2
(-0.17383633E-01,-0.84270815E+00) (-0.57911203E-01, 0.15099438E+01)
( 0.29989170E-02, 0.46630119E-01) (-0.11332517E-03, 0.63245217E-03)
(-0.12980867E-05, 0.51730964E-05)
MaxIter = 8 c.s. = 5.30116348 rmsk= 0.00000000 Abs eps 0.11715309E-05 Rel eps 0.83644056E-07
Time Now = 196.1680 Delta time = 4.6118 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.18000000E+02 eV ( 0.66148787E+00 AU)
Time Now = 196.2059 Delta time = 0.0380 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 12
Number of asymptotic solutions on the right (NAsymR) = 5
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) = 11
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 2
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 7
Time Now = 196.2136 Delta time = 0.0076 Energy independent setup
Compute solution for E = 18.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.58186070E-16
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.58186071E-16
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.58186072E-16
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.58186073E-16
For potential 3
Number of asymptotic regions = 38
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 196.9077 Delta time = 0.6941 End SolveHomo
Final Dipole matrix
ROW 1
(-0.20443544E-01,-0.69270455E+00) ( 0.49689608E-01, 0.12460333E+01)
( 0.60515073E-02, 0.38294432E-01) (-0.25257467E-04, 0.53378458E-03)
( 0.80320376E-07, 0.43937618E-05)
ROW 2
(-0.27466306E-01,-0.79935797E+00) ( 0.55592253E-01, 0.14468080E+01)
( 0.54001762E-02, 0.44544829E-01) (-0.94327912E-04, 0.63138354E-03)
(-0.12031692E-05, 0.53555375E-05)
MaxIter = 8 c.s. = 4.77491420 rmsk= 0.00000000 Abs eps 0.10908255E-05 Rel eps 0.53575555E-07
Time Now = 201.5278 Delta time = 4.6202 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.18500000E+02 eV ( 0.67986253E+00 AU)
Time Now = 201.5665 Delta time = 0.0387 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 12
Number of asymptotic solutions on the right (NAsymR) = 5
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) = 11
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 2
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 7
Time Now = 201.5742 Delta time = 0.0077 Energy independent setup
Compute solution for E = 18.5000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.55277736E-16
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.55277738E-16
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.55277740E-16
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.55277742E-16
For potential 3
Number of asymptotic regions = 38
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 202.2677 Delta time = 0.6935 End SolveHomo
Final Dipole matrix
ROW 1
(-0.24125318E-01,-0.64454916E+00) ( 0.13213373E+00, 0.11612070E+01)
( 0.75605660E-02, 0.35564385E-01) (-0.97604380E-05, 0.51844173E-03)
( 0.24536391E-06, 0.44166695E-05)
ROW 2
(-0.32612058E-01,-0.75589829E+00) ( 0.15370639E+00, 0.13714126E+01)
( 0.72934404E-02, 0.42087935E-01) (-0.80314368E-04, 0.62418111E-03)
(-0.11425247E-05, 0.54891892E-05)
MaxIter = 8 c.s. = 4.26187781 rmsk= 0.00000000 Abs eps 0.10132842E-05 Rel eps 0.31692914E-07
Time Now = 206.8858 Delta time = 4.6181 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.19000000E+02 eV ( 0.69823719E+00 AU)
Time Now = 206.9243 Delta time = 0.0385 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 12
Number of asymptotic solutions on the right (NAsymR) = 5
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) = 11
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 2
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 7
Time Now = 206.9320 Delta time = 0.0077 Energy independent setup
Compute solution for E = 19.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.47569054E-16
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.47569055E-16
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.47569058E-16
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.47569060E-16
For potential 3
Number of asymptotic regions = 39
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 207.6269 Delta time = 0.6948 End SolveHomo
Final Dipole matrix
ROW 1
(-0.23981060E-01,-0.59864333E+00) ( 0.19844886E+00, 0.10723401E+01)
( 0.85803319E-02, 0.32718848E-01) ( 0.46205211E-06, 0.49946473E-03)
( 0.37536404E-06, 0.44024473E-05)
ROW 2
(-0.33325482E-01,-0.71333147E+00) ( 0.23575328E+00, 0.12879730E+01)
( 0.86638128E-02, 0.39389554E-01) (-0.72073598E-04, 0.61207415E-03)
(-0.11266640E-05, 0.55807050E-05)
MaxIter = 8 c.s. = 3.77542207 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.26101381E-07
Time Now = 212.2468 Delta time = 4.6199 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.19500000E+02 eV ( 0.71661186E+00 AU)
Time Now = 212.2851 Delta time = 0.0383 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 12
Number of asymptotic solutions on the right (NAsymR) = 5
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) = 11
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 2
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 7
Time Now = 212.2927 Delta time = 0.0076 Energy independent setup
Compute solution for E = 19.5000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.58651958E-16
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.58651959E-16
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.58651961E-16
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.58651962E-16
For potential 3
Number of asymptotic regions = 39
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 212.9863 Delta time = 0.6936 End SolveHomo
Final Dipole matrix
ROW 1
(-0.20735291E-01,-0.55550450E+00) ( 0.24972908E+00, 0.98275156E+00)
( 0.91443672E-02, 0.29859674E-01) ( 0.52094639E-05, 0.47807881E-03)
( 0.46426160E-06, 0.43589927E-05)
ROW 2
(-0.30258983E-01,-0.67239451E+00) ( 0.30212912E+00, 0.12002388E+01)
( 0.95232481E-02, 0.36565194E-01) (-0.70152141E-04, 0.59631941E-03)
(-0.11651813E-05, 0.56372704E-05)
MaxIter = 8 c.s. = 3.32446914 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.20981714E-07
Time Now = 217.6055 Delta time = 4.6192 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.20000000E+02 eV ( 0.73498652E+00 AU)
Time Now = 217.6437 Delta time = 0.0382 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 12
Number of asymptotic solutions on the right (NAsymR) = 5
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) = 11
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 2
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 7
Time Now = 217.6514 Delta time = 0.0077 Energy independent setup
Compute solution for E = 20.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.55984008E-16
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.55984008E-16
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.55984009E-16
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.55984009E-16
For potential 3
Number of asymptotic regions = 40
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 218.3468 Delta time = 0.6954 End SolveHomo
Final Dipole matrix
ROW 1
(-0.15116600E-01,-0.51540348E+00) ( 0.28760991E+00, 0.89499606E+00)
( 0.93069525E-02, 0.27064924E-01) ( 0.46920792E-05, 0.45534247E-03)
( 0.50991843E-06, 0.42945777E-05)
ROW 2
(-0.24125522E-01,-0.63356472E+00) ( 0.35397270E+00, 0.11112819E+01)
( 0.99116432E-02, 0.33709176E-01) (-0.74611241E-04, 0.57806936E-03)
(-0.12634589E-05, 0.56673950E-05)
MaxIter = 8 c.s. = 2.91389141 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.17739539E-07
Time Now = 222.9677 Delta time = 4.6208 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.20500000E+02 eV ( 0.75336118E+00 AU)
Time Now = 223.0057 Delta time = 0.0381 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 12
Number of asymptotic solutions on the right (NAsymR) = 5
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) = 11
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 2
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 7
Time Now = 223.0134 Delta time = 0.0076 Energy independent setup
Compute solution for E = 20.5000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.61033143E-16
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.61033144E-16
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.61033145E-16
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.61033147E-16
For potential 3
Number of asymptotic regions = 40
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 223.7089 Delta time = 0.6955 End SolveHomo
Final Dipole matrix
ROW 1
(-0.77868139E-02,-0.47841710E+00) ( 0.31396984E+00, 0.81089446E+00)
( 0.91252882E-02, 0.24389879E-01) (-0.80873842E-06, 0.43212450E-03)
( 0.51079831E-06, 0.42160498E-05)
ROW 2
(-0.15611250E-01,-0.59710136E+00) ( 0.39284793E+00, 0.10234624E+01)
( 0.98766169E-02, 0.30893620E-01) (-0.85405243E-04, 0.55831812E-03)
(-0.14261156E-05, 0.56782014E-05)
MaxIter = 8 c.s. = 2.54537949 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.15434163E-07
Time Now = 228.3286 Delta time = 4.6197 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.21000000E+02 eV ( 0.77173585E+00 AU)
Time Now = 228.3666 Delta time = 0.0380 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 12
Number of asymptotic solutions on the right (NAsymR) = 5
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) = 11
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 2
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 7
Time Now = 228.3743 Delta time = 0.0076 Energy independent setup
Compute solution for E = 21.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.64325015E-16
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.64325017E-16
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.64325021E-16
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.64325024E-16
For potential 3
Number of asymptotic regions = 41
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 229.1273 Delta time = 0.7530 End SolveHomo
Final Dipole matrix
ROW 1
( 0.68114204E-03,-0.44448099E+00) ( 0.33071503E+00, 0.73161706E+00)
( 0.86607295E-02, 0.21870239E-01) (-0.10805500E-04, 0.40910091E-03)
( 0.46774653E-06, 0.41300082E-05)
ROW 2
(-0.53414692E-02,-0.56309330E+00) ( 0.42049679E+00, 0.93846226E+00)
( 0.94755213E-02, 0.28170302E-01) (-0.10220865E-03, 0.53788854E-03)
(-0.16550682E-05, 0.56772507E-05)
MaxIter = 8 c.s. = 2.21826847 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.13718272E-07
Time Now = 233.7551 Delta time = 4.6279 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.21500000E+02 eV ( 0.79011051E+00 AU)
Time Now = 233.7936 Delta time = 0.0385 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 12
Number of asymptotic solutions on the right (NAsymR) = 5
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) = 11
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 2
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 7
Time Now = 233.8013 Delta time = 0.0077 Energy independent setup
Compute solution for E = 21.5000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.68451763E-16
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.68451763E-16
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.68451764E-16
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.68451764E-16
For potential 3
Number of asymptotic regions = 41
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 234.5548 Delta time = 0.7535 End SolveHomo
Final Dipole matrix
ROW 1
( 0.98218679E-02,-0.41343826E+00) ( 0.33963462E+00, 0.65782097E+00)
( 0.79674844E-02, 0.19525151E-01) (-0.24857310E-04, 0.38675179E-03)
( 0.38167784E-06, 0.40410471E-05)
ROW 2
( 0.61517384E-02,-0.53150759E+00) ( 0.43865763E+00, 0.85739935E+00)
( 0.87612715E-02, 0.25572621E-01) (-0.12471334E-03, 0.51740206E-03)
(-0.19517960E-05, 0.56698619E-05)
MaxIter = 8 c.s. = 1.93037596 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.12330484E-07
Time Now = 239.1820 Delta time = 4.6272 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.22000000E+02 eV ( 0.80848517E+00 AU)
Time Now = 239.2205 Delta time = 0.0385 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 12
Number of asymptotic solutions on the right (NAsymR) = 5
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) = 11
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 2
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 7
Time Now = 239.2283 Delta time = 0.0077 Energy independent setup
Compute solution for E = 22.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.63620909E-16
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.63620910E-16
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.63620913E-16
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.63620914E-16
For potential 3
Number of asymptotic regions = 42
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 239.9837 Delta time = 0.7555 End SolveHomo
Final Dipole matrix
ROW 1
( 0.19267022E-01,-0.38508029E+00) ( 0.34232827E+00, 0.58976917E+00)
( 0.70964305E-02, 0.17362900E-01) (-0.42453431E-04, 0.36543183E-03)
( 0.25439531E-06, 0.39536723E-05)
ROW 2
( 0.18426139E-01,-0.50223340E+00) ( 0.44896035E+00, 0.78093187E+00)
( 0.77867479E-02, 0.23121430E-01) (-0.15248855E-03, 0.49735739E-03)
(-0.23168069E-05, 0.56617144E-05)
MaxIter = 8 c.s. = 1.67861973 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.11195117E-07
Time Now = 244.6020 Delta time = 4.6183 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.22500000E+02 eV ( 0.82685984E+00 AU)
Time Now = 244.6402 Delta time = 0.0382 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 12
Number of asymptotic solutions on the right (NAsymR) = 5
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) = 11
Number of partial waves in the asymptotic region (npasym) = 7
Number of orthogonality constraints (NOrthUse) = 2
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 7
Time Now = 244.6478 Delta time = 0.0077 Energy independent setup
Compute solution for E = 22.5000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.63918843E-16
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.63918845E-16
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.63918847E-16
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.63918848E-16
For potential 3
Number of asymptotic regions = 42
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 245.4034 Delta time = 0.7556 End SolveHomo
Final Dipole matrix
ROW 1
( 0.28739644E-01,-0.35917308E+00) ( 0.34017010E+00, 0.52745225E+00)
( 0.60891222E-02, 0.15381929E-01) (-0.63168361E-04, 0.34534073E-03)
( 0.87767928E-07, 0.38705335E-05)
ROW 2
( 0.31131290E-01,-0.47511150E+00) ( 0.45286086E+00, 0.70938075E+00)
( 0.65964894E-02, 0.20825263E-01) (-0.18517022E-03, 0.47807556E-03)
(-0.27500213E-05, 0.56563466E-05)
MaxIter = 8 c.s. = 1.45950821 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.10243670E-07
Time Now = 250.0244 Delta time = 4.6210 End ScatStab
+ Command GetCro
+
----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------
Time Now = 250.0296 Delta time = 0.0052 End CnvIdy
Found 45 energies :
0.50000000 1.00000000 1.50000000 2.00000000 2.50000000 3.00000000 3.50000000 4.00000000
4.50000000 5.00000000 5.50000000 6.00000000 6.50000000 7.00000000 7.50000000 8.00000000
8.50000000 9.00000000 9.50000000 10.00000000 10.50000000 11.00000000 11.50000000 12.00000000
12.50000000 13.00000000 13.50000000 14.00000000 14.50000000 15.00000000 15.50000000 16.00000000
16.50000000 17.00000000 17.50000000 18.00000000 18.50000000 19.00000000 19.50000000 20.00000000
20.50000000 21.00000000 21.50000000 22.00000000 22.50000000
List of matrix element types found Number = 1
1 Cont Sym SU Targ Sym SG Total Sym SU
Keeping 45 energies :
0.50000000 1.00000000 1.50000000 2.00000000 2.50000000 3.00000000 3.50000000 4.00000000
4.50000000 5.00000000 5.50000000 6.00000000 6.50000000 7.00000000 7.50000000 8.00000000
8.50000000 9.00000000 9.50000000 10.00000000 10.50000000 11.00000000 11.50000000 12.00000000
12.50000000 13.00000000 13.50000000 14.00000000 14.50000000 15.00000000 15.50000000 16.00000000
16.50000000 17.00000000 17.50000000 18.00000000 18.50000000 19.00000000 19.50000000 20.00000000
20.50000000 21.00000000 21.50000000 22.00000000 22.50000000
Time Now = 250.0297 Delta time = 0.0001 End SelIdy
----------------------------------------------------------------------
CrossSection - compute photoionization cross section
----------------------------------------------------------------------
Ionization potential (IPot) = 15.5810 eV
Label -
Cross section by partial wave F
Cross Sections for
Sigma LENGTH at all energies
Eng
16.0810 0.28293876E+01
16.5810 0.28707281E+01
17.0810 0.29268870E+01
17.5810 0.29972937E+01
18.0810 0.30814604E+01
18.5810 0.31790358E+01
19.0810 0.32897724E+01
19.5810 0.34135104E+01
20.0810 0.35501645E+01
20.5810 0.36997082E+01
21.0810 0.38621545E+01
21.5810 0.40375282E+01
22.0810 0.42258231E+01
22.5810 0.44269423E+01
23.0810 0.46406310E+01
23.5810 0.48663899E+01
24.0810 0.51033259E+01
24.5810 0.53499552E+01
25.0810 0.56040256E+01
25.5810 0.58622619E+01
26.0810 0.61199903E+01
26.5810 0.63709157E+01
27.0810 0.66068438E+01
27.5810 0.68174807E+01
28.0810 0.69906447E+01
28.5810 0.71127683E+01
29.0810 0.71698940E+01
29.5810 0.71493978E+01
30.0810 0.70418433E+01
30.5810 0.68431705E+01
31.0810 0.65560198E+01
31.5810 0.61902114E+01
32.0810 0.57617093E+01
32.5810 0.52904570E+01
33.0810 0.47976624E+01
33.5810 0.43031230E+01
34.0810 0.38234035E+01
34.5810 0.33708037E+01
35.0810 0.29533454E+01
35.5810 0.25752086E+01
36.0810 0.22375893E+01
36.5810 0.19395081E+01
37.0810 0.16786091E+01
37.5810 0.14517469E+01
38.0810 0.12554438E+01
Sigma MIXED at all energies
Eng
16.0810 0.28314422E+01
16.5810 0.28624435E+01
17.0810 0.29067479E+01
17.5810 0.29637944E+01
18.0810 0.30331115E+01
18.5810 0.31143721E+01
19.0810 0.32073613E+01
19.5810 0.33119613E+01
20.0810 0.34281387E+01
20.5810 0.35559291E+01
21.0810 0.36954184E+01
21.5810 0.38467163E+01
22.0810 0.40099156E+01
22.5810 0.41850370E+01
23.0810 0.43719658E+01
23.5810 0.45703735E+01
24.0810 0.47795777E+01
24.5810 0.49983602E+01
25.0810 0.52248042E+01
25.5810 0.54560536E+01
26.0810 0.56879644E+01
26.5810 0.59148953E+01
27.0810 0.61294313E+01
27.5810 0.63221901E+01
28.0810 0.64820017E+01
28.5810 0.65963300E+01
29.0810 0.66521861E+01
29.5810 0.66376918E+01
30.0810 0.65437904E+01
30.5810 0.63662870E+01
31.0810 0.61071141E+01
31.5810 0.57748355E+01
32.0810 0.53837557E+01
32.5810 0.49519745E+01
33.0810 0.44989079E+01
33.5810 0.40428144E+01
34.0810 0.35990885E+01
34.5810 0.31792674E+01
35.0810 0.27909809E+01
35.5810 0.24383201E+01
36.0810 0.21226080E+01
36.5810 0.18431308E+01
37.0810 0.15978715E+01
37.5810 0.13840506E+01
38.0810 0.11985515E+01
Sigma VELOCITY at all energies
Eng
16.0810 0.28335847E+01
16.5810 0.28542736E+01
17.0810 0.28868364E+01
17.5810 0.29307519E+01
18.0810 0.29855942E+01
18.5810 0.30510858E+01
19.0810 0.31270655E+01
19.5810 0.32134734E+01
20.0810 0.33103381E+01
20.5810 0.34177608E+01
21.0810 0.35358975E+01
21.5810 0.36649341E+01
22.0810 0.38050478E+01
22.5810 0.39563564E+01
23.0810 0.41188592E+01
23.5810 0.42923670E+01
24.0810 0.44763707E+01
24.5810 0.46698747E+01
25.0810 0.48712473E+01
25.5810 0.50779953E+01
26.0810 0.52864394E+01
26.5810 0.54915198E+01
27.0810 0.56865209E+01
27.5810 0.58628875E+01
28.0810 0.60103739E+01
28.5810 0.61173966E+01
29.0810 0.61718693E+01
29.5810 0.61626226E+01
30.0810 0.60809788E+01
30.5810 0.59226553E+01
31.0810 0.56889694E+01
31.5810 0.53873606E+01
32.0810 0.50306292E+01
32.5810 0.46351887E+01
33.0810 0.42188046E+01
33.5810 0.37983078E+01
34.0810 0.33879969E+01
34.5810 0.29986858E+01
35.0810 0.26376222E+01
35.5810 0.23087963E+01
36.0810 0.20136317E+01
36.5810 0.17516472E+01
37.0810 0.15211294E+01
37.5810 0.13196302E+01
38.0810 0.11443627E+01
Beta LENGTH at all energies
Eng
16.0810 0.47290984E+00
16.5810 0.32905665E+00
17.0810 0.23206499E+00
17.5810 0.16484694E+00
18.0810 0.11990893E+00
18.5810 0.92707533E-01
19.0810 0.79992947E-01
19.5810 0.79215773E-01
20.0810 0.88279771E-01
20.5810 0.10542100E+00
21.0810 0.12914011E+00
21.5810 0.15815942E+00
22.0810 0.19139249E+00
22.5810 0.22791877E+00
23.0810 0.26695877E+00
23.5810 0.30785401E+00
24.0810 0.35005644E+00
24.5810 0.39311334E+00
25.0810 0.43664246E+00
25.5810 0.48032767E+00
26.0810 0.52391726E+00
26.5810 0.56719537E+00
27.0810 0.60998675E+00
27.5810 0.65215421E+00
28.0810 0.69357429E+00
28.5810 0.73415379E+00
29.0810 0.77380872E+00
29.5810 0.81246869E+00
30.0810 0.85007413E+00
30.5810 0.88656465E+00
31.0810 0.92189066E+00
31.5810 0.95599383E+00
32.0810 0.98882257E+00
32.5810 0.10203130E+01
33.0810 0.10504023E+01
33.5810 0.10790134E+01
34.0810 0.11060645E+01
34.5810 0.11314572E+01
35.0810 0.11550835E+01
35.5810 0.11768161E+01
36.0810 0.11965133E+01
36.5810 0.12140116E+01
37.0810 0.12291287E+01
37.5810 0.12416586E+01
38.0810 0.12513741E+01
Beta MIXED at all energies
Eng
16.0810 0.46994737E+00
16.5810 0.32546489E+00
17.0810 0.22845957E+00
17.5810 0.16153227E+00
18.0810 0.11702507E+00
18.5810 0.90295030E-01
19.0810 0.78032610E-01
19.5810 0.77655805E-01
20.0810 0.87054242E-01
20.5810 0.10446194E+00
21.0810 0.12838482E+00
21.5810 0.15755423E+00
22.0810 0.19089408E+00
22.5810 0.22749385E+00
23.0810 0.26658292E+00
23.5810 0.30750983E+00
24.0810 0.34973174E+00
24.5810 0.39279922E+00
25.0810 0.43633191E+00
25.5810 0.48001399E+00
26.0810 0.52359314E+00
26.5810 0.56685192E+00
27.0810 0.60961337E+00
27.5810 0.65173819E+00
28.0810 0.69310038E+00
28.5810 0.73360523E+00
29.0810 0.77316700E+00
29.5810 0.81171420E+00
30.0810 0.84918678E+00
30.5810 0.88552468E+00
31.0810 0.92067942E+00
31.5810 0.95459476E+00
32.0810 0.98722220E+00
32.5810 0.10185020E+01
33.0810 0.10483767E+01
33.5810 0.10767755E+01
34.0810 0.11036245E+01
34.5810 0.11288340E+01
35.0810 0.11523060E+01
35.5810 0.11739244E+01
36.0810 0.11935594E+01
36.5810 0.12110605E+01
37.0810 0.12262587E+01
37.5810 0.12389615E+01
38.0810 0.12489545E+01
Beta VELOCITY at all energies
Eng
16.0810 0.46699692E+00
16.5810 0.32189465E+00
17.0810 0.22488072E+00
17.5810 0.15824532E+00
18.0810 0.11416718E+00
18.5810 0.87904896E-01
19.0810 0.76090255E-01
19.5810 0.76109424E-01
20.0810 0.85838397E-01
20.5810 0.10350940E+00
21.0810 0.12763366E+00
21.5810 0.15695149E+00
22.0810 0.19039702E+00
22.5810 0.22706960E+00
23.0810 0.26620736E+00
23.5810 0.30716576E+00
24.0810 0.34940704E+00
24.5810 0.39248505E+00
25.0810 0.43602129E+00
25.5810 0.47970021E+00
26.0810 0.52326887E+00
26.5810 0.56650829E+00
27.0810 0.60923974E+00
27.5810 0.65132184E+00
28.0810 0.69262603E+00
28.5810 0.73305608E+00
29.0810 0.77252448E+00
29.5810 0.81095862E+00
30.0810 0.84829794E+00
30.5810 0.88448265E+00
31.0810 0.91946536E+00
31.5810 0.95319181E+00
32.0810 0.98561651E+00
32.5810 0.10166837E+01
33.0810 0.10463412E+01
33.5810 0.10745243E+01
34.0810 0.11011665E+01
34.5810 0.11261868E+01
35.0810 0.11494969E+01
35.5810 0.11709914E+01
36.0810 0.11905522E+01
36.5810 0.12080413E+01
37.0810 0.12233028E+01
37.5810 0.12361574E+01
38.0810 0.12464037E+01
COMPOSITE CROSS SECTIONS AT ALL ENERGIES
Energy SIGMA LEN SIGMA MIX SIGMA VEL BETA LEN BETA MIX BETA VEL
EPhi 16.0810 2.8294 2.8314 2.8336 0.4729 0.4699 0.4670
EPhi 16.5810 2.8707 2.8624 2.8543 0.3291 0.3255 0.3219
EPhi 17.0810 2.9269 2.9067 2.8868 0.2321 0.2285 0.2249
EPhi 17.5810 2.9973 2.9638 2.9308 0.1648 0.1615 0.1582
EPhi 18.0810 3.0815 3.0331 2.9856 0.1199 0.1170 0.1142
EPhi 18.5810 3.1790 3.1144 3.0511 0.0927 0.0903 0.0879
EPhi 19.0810 3.2898 3.2074 3.1271 0.0800 0.0780 0.0761
EPhi 19.5810 3.4135 3.3120 3.2135 0.0792 0.0777 0.0761
EPhi 20.0810 3.5502 3.4281 3.3103 0.0883 0.0871 0.0858
EPhi 20.5810 3.6997 3.5559 3.4178 0.1054 0.1045 0.1035
EPhi 21.0810 3.8622 3.6954 3.5359 0.1291 0.1284 0.1276
EPhi 21.5810 4.0375 3.8467 3.6649 0.1582 0.1576 0.1570
EPhi 22.0810 4.2258 4.0099 3.8050 0.1914 0.1909 0.1904
EPhi 22.5810 4.4269 4.1850 3.9564 0.2279 0.2275 0.2271
EPhi 23.0810 4.6406 4.3720 4.1189 0.2670 0.2666 0.2662
EPhi 23.5810 4.8664 4.5704 4.2924 0.3079 0.3075 0.3072
EPhi 24.0810 5.1033 4.7796 4.4764 0.3501 0.3497 0.3494
EPhi 24.5810 5.3500 4.9984 4.6699 0.3931 0.3928 0.3925
EPhi 25.0810 5.6040 5.2248 4.8712 0.4366 0.4363 0.4360
EPhi 25.5810 5.8623 5.4561 5.0780 0.4803 0.4800 0.4797
EPhi 26.0810 6.1200 5.6880 5.2864 0.5239 0.5236 0.5233
EPhi 26.5810 6.3709 5.9149 5.4915 0.5672 0.5669 0.5665
EPhi 27.0810 6.6068 6.1294 5.6865 0.6100 0.6096 0.6092
EPhi 27.5810 6.8175 6.3222 5.8629 0.6522 0.6517 0.6513
EPhi 28.0810 6.9906 6.4820 6.0104 0.6936 0.6931 0.6926
EPhi 28.5810 7.1128 6.5963 6.1174 0.7342 0.7336 0.7331
EPhi 29.0810 7.1699 6.6522 6.1719 0.7738 0.7732 0.7725
EPhi 29.5810 7.1494 6.6377 6.1626 0.8125 0.8117 0.8110
EPhi 30.0810 7.0418 6.5438 6.0810 0.8501 0.8492 0.8483
EPhi 30.5810 6.8432 6.3663 5.9227 0.8866 0.8855 0.8845
EPhi 31.0810 6.5560 6.1071 5.6890 0.9219 0.9207 0.9195
EPhi 31.5810 6.1902 5.7748 5.3874 0.9560 0.9546 0.9532
EPhi 32.0810 5.7617 5.3838 5.0306 0.9888 0.9872 0.9856
EPhi 32.5810 5.2905 4.9520 4.6352 1.0203 1.0185 1.0167
EPhi 33.0810 4.7977 4.4989 4.2188 1.0504 1.0484 1.0463
EPhi 33.5810 4.3031 4.0428 3.7983 1.0790 1.0768 1.0745
EPhi 34.0810 3.8234 3.5991 3.3880 1.1061 1.1036 1.1012
EPhi 34.5810 3.3708 3.1793 2.9987 1.1315 1.1288 1.1262
EPhi 35.0810 2.9533 2.7910 2.6376 1.1551 1.1523 1.1495
EPhi 35.5810 2.5752 2.4383 2.3088 1.1768 1.1739 1.1710
EPhi 36.0810 2.2376 2.1226 2.0136 1.1965 1.1936 1.1906
EPhi 36.5810 1.9395 1.8431 1.7516 1.2140 1.2111 1.2080
EPhi 37.0810 1.6786 1.5979 1.5211 1.2291 1.2263 1.2233
EPhi 37.5810 1.4517 1.3841 1.3196 1.2417 1.2390 1.2362
EPhi 38.0810 1.2554 1.1986 1.1444 1.2514 1.2490 1.2464
Time Now = 250.1566 Delta time = 0.1268 End CrossSection
+ Data Record ScatSym - 'PU'
+ Data Record ScatContSym - 'PU'
+ Command FileName
+ 'MatrixElements' '/global/home/users/rlucchese/Applications/LFyuchen/tests/outdir.lrc_rrl/test38PU.idy' 'REWIND'
Opening file /global/home/users/rlucchese/Applications/LFyuchen/tests/outdir.lrc_rrl/test38PU.idy at position REWIND
+ Command GenFormPhIon
+
----------------------------------------------------------------------
SymProd - Construct products of symmetry types
----------------------------------------------------------------------
Number of sets of degenerate orbitals = 6
Set 1 has degeneracy 1
Orbital 1 is num 1 type = 1 name - SG 1
Set 2 has degeneracy 1
Orbital 1 is num 2 type = 13 name - SU 1
Set 3 has degeneracy 1
Orbital 1 is num 3 type = 1 name - SG 1
Set 4 has degeneracy 1
Orbital 1 is num 4 type = 13 name - SU 1
Set 5 has degeneracy 1
Orbital 1 is num 5 type = 1 name - SG 1
Set 6 has degeneracy 2
Orbital 1 is num 6 type = 17 name - PU 1
Orbital 2 is num 7 type = 18 name - PU 2
Orbital occupations by degenerate group
1 SG occ = 2
2 SU occ = 2
3 SG occ = 2
4 SU occ = 2
5 SG occ = 1
6 PU occ = 4
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)
Symmetry of the continuum orbital is PU
Symmetry of the total state is PU
Spin degeneracy of the total state is = 1
Symmetry of the target state is SG
Spin degeneracy of the target state is = 2
Symmetry of the initial state is SG
Spin degeneracy of the initial state is = 1
Orbital occupations of initial state by degenerate group
1 SG occ = 2
2 SU occ = 2
3 SG occ = 2
4 SU occ = 2
5 SG occ = 2
6 PU occ = 4
Open shell symmetry types
1 SG iele = 1
Use only configuration of type SG
MS2 = 1 SDGN = 2
NumAlpha = 1
List of determinants found
1: 1.00000 0.00000 1
Spin adapted configurations
Configuration 1
1: 1.00000 0.00000 1
Each irreducable representation is present the number of times indicated
SG ( 1)
representation SG component 1 fun 1
Symmeterized Function
1: 1.00000 0.00000 1
Open shell symmetry types
1 SG iele = 1
2 PU iele = 1
Use only configuration of type PU
Each irreducable representation is present the number of times indicated
PU ( 1)
representation PU component 1 fun 1
Symmeterized Function from AddNewShell
1: -0.70711 0.00000 1 5
2: 0.70711 0.00000 2 3
representation PU component 2 fun 1
Symmeterized Function from AddNewShell
1: -0.70711 0.00000 1 6
2: 0.70711 0.00000 2 4
Open shell symmetry types
1 SG iele = 1
Use only configuration of type SG
MS2 = 1 SDGN = 2
NumAlpha = 1
List of determinants found
1: 1.00000 0.00000 1
Spin adapted configurations
Configuration 1
1: 1.00000 0.00000 1
Each irreducable representation is present the number of times indicated
SG ( 1)
representation SG component 1 fun 1
Symmeterized Function
1: 1.00000 0.00000 1
Direct product basis set
Direct product basis function
1: -0.70711 0.00000 1 2 3 4 5 6 7 8 9 11
12 13 14 17
2: 0.70711 0.00000 1 2 3 4 5 6 7 8 10 11
12 13 14 15
Direct product basis function
1: -0.70711 0.00000 1 2 3 4 5 6 7 8 9 11
12 13 14 18
2: 0.70711 0.00000 1 2 3 4 5 6 7 8 10 11
12 13 14 16
Closed shell target
Time Now = 250.1593 Delta time = 0.0027 End SymProd
----------------------------------------------------------------------
MatEle - Program to compute Matrix Elements over Determinants
----------------------------------------------------------------------
Configuration 1
1: -0.70711 0.00000 1 2 3 4 5 6 7 8 9 11
12 13 14 17
2: 0.70711 0.00000 1 2 3 4 5 6 7 8 10 11
12 13 14 15
Configuration 2
1: -0.70711 0.00000 1 2 3 4 5 6 7 8 9 11
12 13 14 18
2: 0.70711 0.00000 1 2 3 4 5 6 7 8 10 11
12 13 14 16
Direct product Configuration Cont sym = 1 Targ sym = 1
1: -0.70711 0.00000 1 2 3 4 5 6 7 8 9 11
12 13 14 17
2: 0.70711 0.00000 1 2 3 4 5 6 7 8 10 11
12 13 14 15
Direct product Configuration Cont sym = 2 Targ sym = 1
1: -0.70711 0.00000 1 2 3 4 5 6 7 8 9 11
12 13 14 18
2: 0.70711 0.00000 1 2 3 4 5 6 7 8 10 11
12 13 14 16
Overlap of Direct Product expansion and Symmeterized states
Symmetry of Continuum = 13
Symmetry of target = 1
Symmetry of total states = 13
Total symmetry component = 1
Cont Target Component
Comp 1
1 0.10000000E+01
2 0.00000000E+00
Total symmetry component = 2
Cont Target Component
Comp 1
1 0.00000000E+00
2 0.10000000E+01
Initial State Configuration
1: 1.00000 0.00000 1 2 3 4 5 6 7 8 9 10
11 12 13 14
One electron matrix elements between initial and final states
1: -1.414213562 0.000000000 < 9| 15>
Reduced formula list
1 5 1 -0.1414213562E+01
Time Now = 250.1596 Delta time = 0.0003 End MatEle
+ Command DipoleOp
+
----------------------------------------------------------------------
DipoleOp - Dipole Operator Program
----------------------------------------------------------------------
Number of orbitals in formula for the dipole operator (NOrbSel) = 1
Symmetry of the continuum orbital (iContSym) = 13 or PU
Symmetry of total final state (iTotalSym) = 13 or PU
Symmetry of the initial state (iInitSym) = 1 or SG
Symmetry of the ionized target state (iTargSym) = 1 or SG
List of unique symmetry types
In the product of the symmetry types SU SG
Each irreducable representation is present the number of times indicated
SU ( 1)
In the product of the symmetry types SU SG
Each irreducable representation is present the number of times indicated
SU ( 1)
In the product of the symmetry types SU A2G
Each irreducable representation is present the number of times indicated
A2U ( 1)
In the product of the symmetry types SU B1G
Each irreducable representation is present the number of times indicated
B1U ( 1)
In the product of the symmetry types SU B2G
Each irreducable representation is present the number of times indicated
B2U ( 1)
In the product of the symmetry types SU PG
Each irreducable representation is present the number of times indicated
PU ( 1)
In the product of the symmetry types SU DG
Each irreducable representation is present the number of times indicated
DU ( 1)
In the product of the symmetry types SU FG
Each irreducable representation is present the number of times indicated
FU ( 1)
In the product of the symmetry types SU GG
Each irreducable representation is present the number of times indicated
GU ( 1)
In the product of the symmetry types SU SU
Each irreducable representation is present the number of times indicated
SG ( 1)
Unique dipole matrix type 1 Dipole symmetry type =SU
Final state symmetry type = SU Target sym =SG
Continuum type =SU
In the product of the symmetry types SU A2U
Each irreducable representation is present the number of times indicated
A2G ( 1)
In the product of the symmetry types SU B1U
Each irreducable representation is present the number of times indicated
B1G ( 1)
In the product of the symmetry types SU B2U
Each irreducable representation is present the number of times indicated
B2G ( 1)
In the product of the symmetry types SU PU
Each irreducable representation is present the number of times indicated
PG ( 1)
In the product of the symmetry types SU DU
Each irreducable representation is present the number of times indicated
DG ( 1)
In the product of the symmetry types SU FU
Each irreducable representation is present the number of times indicated
FG ( 1)
In the product of the symmetry types SU GU
Each irreducable representation is present the number of times indicated
GG ( 1)
In the product of the symmetry types PU SG
Each irreducable representation is present the number of times indicated
PU ( 1)
In the product of the symmetry types PU SG
Each irreducable representation is present the number of times indicated
PU ( 1)
In the product of the symmetry types PU A2G
Each irreducable representation is present the number of times indicated
PU ( 1)
In the product of the symmetry types PU B1G
Each irreducable representation is present the number of times indicated
GU ( 1)
In the product of the symmetry types PU B2G
Each irreducable representation is present the number of times indicated
GU ( 1)
In the product of the symmetry types PU PG
Each irreducable representation is present the number of times indicated
SU ( 1)
A2U ( 1)
DU ( 1)
In the product of the symmetry types PU DG
Each irreducable representation is present the number of times indicated
PU ( 1)
FU ( 1)
In the product of the symmetry types PU FG
Each irreducable representation is present the number of times indicated
DU ( 1)
GU ( 1)
In the product of the symmetry types PU GG
Each irreducable representation is present the number of times indicated
B1U ( 1)
B2U ( 1)
FU ( 1)
In the product of the symmetry types PU SU
Each irreducable representation is present the number of times indicated
PG ( 1)
In the product of the symmetry types PU A2U
Each irreducable representation is present the number of times indicated
PG ( 1)
In the product of the symmetry types PU B1U
Each irreducable representation is present the number of times indicated
GG ( 1)
In the product of the symmetry types PU B2U
Each irreducable representation is present the number of times indicated
GG ( 1)
In the product of the symmetry types PU PU
Each irreducable representation is present the number of times indicated
SG ( 1)
A2G ( 1)
DG ( 1)
Unique dipole matrix type 2 Dipole symmetry type =PU
Final state symmetry type = PU Target sym =SG
Continuum type =PU
In the product of the symmetry types PU DU
Each irreducable representation is present the number of times indicated
PG ( 1)
FG ( 1)
In the product of the symmetry types PU FU
Each irreducable representation is present the number of times indicated
DG ( 1)
GG ( 1)
In the product of the symmetry types PU GU
Each irreducable representation is present the number of times indicated
B1G ( 1)
B2G ( 1)
FG ( 1)
In the product of the symmetry types SU SG
Each irreducable representation is present the number of times indicated
SU ( 1)
In the product of the symmetry types PU SG
Each irreducable representation is present the number of times indicated
PU ( 1)
In the product of the symmetry types PU SG
Each irreducable representation is present the number of times indicated
PU ( 1)
Irreducible representation containing the dipole operator is PU
Number of different dipole operators in this representation is 1
In the product of the symmetry types PU SG
Each irreducable representation is present the number of times indicated
PU ( 1)
Vector of the total symmetry
ie = 1 ij = 1
1 ( 0.10000000E+01, 0.00000000E+00)
2 ( 0.17763568E-15, 0.00000000E+00)
Vector of the total symmetry
ie = 2 ij = 1
1 ( 0.17763568E-15, 0.00000000E+00)
2 ( 0.10000000E+01, 0.00000000E+00)
Component Dipole Op Sym = 1 goes to Total Sym component 1 phase = 1.0
Component Dipole Op Sym = 2 goes to Total Sym component 2 phase = 1.0
Dipole operator types by symmetry components (x=1, y=2, z=3)
sym comp = 1
coefficients = 0.00000000 1.00000000 0.00000000
sym comp = 2
coefficients = 1.00000000 0.00000000 0.00000000
Formula for dipole operator
Dipole operator sym comp 1 index = 1
1 Cont comp 1 Orb 5 Coef = -1.4142135620
Symmetry type to write out (SymTyp) =PU
Time Now = 259.6897 Delta time = 9.5301 End DipoleOp
+ Command GetPot
+
----------------------------------------------------------------------
Den - Electron density construction program
----------------------------------------------------------------------
Total density = 13.00000000
Time Now = 259.6940 Delta time = 0.0042 End Den
----------------------------------------------------------------------
StPot - Compute the static potential from the density
----------------------------------------------------------------------
vasymp = 0.13000000E+02 facnorm = 0.10000000E+01
Time Now = 259.7030 Delta time = 0.0090 Electronic part
Time Now = 259.7037 Delta time = 0.0007 End StPot
+ Command PhIon
+
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.50000000E+00 eV ( 0.18374663E-01 AU)
Time Now = 259.7407 Delta time = 0.0370 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 14
Number of asymptotic solutions on the right (NAsymR) = 6
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) = 11
Number of partial waves in the asymptotic region (npasym) = 9
Number of orthogonality constraints (NOrthUse) = 1
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 9
Time Now = 259.7484 Delta time = 0.0077 Energy independent setup
Compute solution for E = 0.5000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.12852786E-15
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.12852786E-15
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.12852787E-15
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.12852787E-15
For potential 3
Number of asymptotic regions = 7
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 260.4910 Delta time = 0.7427 End SolveHomo
Final Dipole matrix
ROW 1
(-0.47088274E+00,-0.95692362E+00) (-0.32597264E+00, 0.24610412E-02)
(-0.12466434E-03, 0.27090715E-03) ( 0.16418224E-07, 0.87555496E-07)
( 0.32967653E-17,-0.74375026E-17) ( 0.12741858E-11, 0.26121414E-10)
ROW 2
(-0.28924801E+00,-0.58763186E+00) (-0.19169646E+00, 0.11940311E-02)
(-0.73162982E-04, 0.15875530E-03) ( 0.14057228E-07, 0.51404923E-07)
( 0.20077269E-17,-0.45364126E-17) ( 0.81663471E-12, 0.12622400E-10)
MaxIter = 7 c.s. = 1.70942227 rmsk= 0.00000000 Abs eps 0.10797631E-05 Rel eps 0.22099353E-08
Time Now = 264.1823 Delta time = 3.6912 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.10000000E+01 eV ( 0.36749326E-01 AU)
Time Now = 264.2211 Delta time = 0.0388 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 14
Number of asymptotic solutions on the right (NAsymR) = 6
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) = 11
Number of partial waves in the asymptotic region (npasym) = 9
Number of orthogonality constraints (NOrthUse) = 1
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 9
Time Now = 264.2289 Delta time = 0.0078 Energy independent setup
Compute solution for E = 1.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.13159256E-15
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.13159256E-15
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.13159256E-15
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.13159256E-15
For potential 3
Number of asymptotic regions = 9
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 264.9739 Delta time = 0.7450 End SolveHomo
Final Dipole matrix
ROW 1
(-0.42776792E+00,-0.92416804E+00) (-0.37509163E+00, 0.46054613E-02)
(-0.45309606E-03, 0.64635352E-03) (-0.21736520E-07, 0.50079443E-06)
(-0.30248578E-17,-0.25287892E-16) (-0.39626211E-10, 0.18878950E-09)
ROW 2
(-0.27161049E+00,-0.58647394E+00) (-0.22539794E+00, 0.23969206E-02)
(-0.27350133E-03, 0.38695497E-03) (-0.52989798E-08, 0.30166412E-06)
(-0.18964669E-17,-0.15887097E-16) (-0.21176334E-10, 0.10589385E-09)
MaxIter = 7 c.s. = 1.64632166 rmsk= 0.00000000 Abs eps 0.10268440E-05 Rel eps 0.20764853E-08
Time Now = 268.6637 Delta time = 3.6898 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.15000000E+01 eV ( 0.55123989E-01 AU)
Time Now = 268.7020 Delta time = 0.0383 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 14
Number of asymptotic solutions on the right (NAsymR) = 6
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) = 11
Number of partial waves in the asymptotic region (npasym) = 9
Number of orthogonality constraints (NOrthUse) = 1
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 9
Time Now = 268.7097 Delta time = 0.0077 Energy independent setup
Compute solution for E = 1.5000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.13396512E-15
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.13396512E-15
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.13396513E-15
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.13396513E-15
For potential 3
Number of asymptotic regions = 11
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 269.4538 Delta time = 0.7440 End SolveHomo
Final Dipole matrix
ROW 1
(-0.38798848E+00,-0.89274095E+00) (-0.42043504E+00, 0.67255353E-02)
(-0.92579449E-03, 0.10307234E-02) (-0.32490853E-06, 0.13197865E-05)
(-0.28845512E-16,-0.41059120E-16) (-0.25462650E-09, 0.67511204E-09)
ROW 2
(-0.25430774E+00,-0.58458038E+00) (-0.25799677E+00, 0.36026887E-02)
(-0.57171542E-03, 0.62957825E-03) (-0.19247728E-06, 0.81270815E-06)
(-0.18600589E-16,-0.26557403E-16) (-0.15407671E-09, 0.40362701E-09)
MaxIter = 7 c.s. = 1.59731692 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.19568677E-08
Time Now = 273.4854 Delta time = 4.0317 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.20000000E+01 eV ( 0.73498652E-01 AU)
Time Now = 273.5237 Delta time = 0.0383 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 14
Number of asymptotic solutions on the right (NAsymR) = 6
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) = 11
Number of partial waves in the asymptotic region (npasym) = 9
Number of orthogonality constraints (NOrthUse) = 1
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 9
Time Now = 273.5314 Delta time = 0.0077 Energy independent setup
Compute solution for E = 2.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.11792946E-15
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.11792946E-15
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.11792946E-15
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.11792947E-15
For potential 3
Number of asymptotic regions = 13
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 274.2776 Delta time = 0.7462 End SolveHomo
Final Dipole matrix
ROW 1
(-0.35122486E+00,-0.86259305E+00) (-0.46235466E+00, 0.90045404E-02)
(-0.15145575E-02, 0.14266776E-02) (-0.10405667E-05, 0.25742994E-05)
(-0.66883964E-16,-0.36683688E-16) (-0.87700527E-09, 0.17309947E-08)
ROW 2
(-0.23735496E+00,-0.58199233E+00) (-0.28956102E+00, 0.49243983E-02)
(-0.95557733E-03, 0.88845846E-03) (-0.65470554E-06, 0.16184476E-05)
(-0.44311049E-16,-0.24474500E-16) (-0.56523345E-09, 0.10791112E-08)
MaxIter = 7 c.s. = 1.56020689 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.18485907E-08
Time Now = 278.3103 Delta time = 4.0328 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.25000000E+01 eV ( 0.91873315E-01 AU)
Time Now = 278.3485 Delta time = 0.0381 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 14
Number of asymptotic solutions on the right (NAsymR) = 6
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) = 11
Number of partial waves in the asymptotic region (npasym) = 9
Number of orthogonality constraints (NOrthUse) = 1
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 9
Time Now = 278.3562 Delta time = 0.0077 Energy independent setup
Compute solution for E = 2.5000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.11638368E-15
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.11638369E-15
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.11638369E-15
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.11638369E-15
For potential 3
Number of asymptotic regions = 14
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 279.1032 Delta time = 0.7470 End SolveHomo
Final Dipole matrix
ROW 1
(-0.31716358E+00,-0.83369913E+00) (-0.50115766E+00, 0.11560490E-01)
(-0.21976074E-02, 0.18271075E-02) (-0.22772577E-05, 0.42403395E-05)
(-0.98239497E-16,-0.80326655E-17) (-0.22406869E-08, 0.35328199E-08)
ROW 2
(-0.22074769E+00,-0.57877324E+00) (-0.32015766E+00, 0.64447883E-02)
(-0.14154801E-02, 0.11593910E-02) (-0.14819742E-05, 0.27197881E-05)
(-0.66830744E-16,-0.57860780E-17) (-0.15086783E-08, 0.22754830E-08)
MaxIter = 7 c.s. = 1.53320160 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.17498057E-08
Time Now = 283.1377 Delta time = 4.0346 End ScatStab
----------------------------------------------------------------------
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 = 283.1759 Delta time = 0.0381 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 14
Number of asymptotic solutions on the right (NAsymR) = 6
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) = 11
Number of partial waves in the asymptotic region (npasym) = 9
Number of orthogonality constraints (NOrthUse) = 1
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 9
Time Now = 283.1836 Delta time = 0.0077 Energy independent setup
Compute solution for E = 3.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.11969322E-15
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.11969322E-15
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.11969322E-15
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.11969323E-15
For potential 3
Number of asymptotic regions = 16
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 283.9312 Delta time = 0.7477 End SolveHomo
Final Dipole matrix
ROW 1
(-0.28552058E+00,-0.80600940E+00) (-0.53708281E+00, 0.14480892E-01)
(-0.29651726E-02, 0.22334661E-02) (-0.41429018E-05, 0.63226065E-05)
(-0.10716881E-15, 0.33967198E-16) (-0.47664905E-08, 0.63180991E-08)
ROW 2
(-0.20447686E+00,-0.57497514E+00) (-0.34983089E+00, 0.82350483E-02)
(-0.19485575E-02, 0.14434404E-02) (-0.27695788E-05, 0.41348597E-05)
(-0.74863759E-16, 0.23157693E-16) (-0.33242348E-08, 0.41865529E-08)
MaxIter = 7 c.s. = 1.51471712 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.16589613E-08
Time Now = 287.9650 Delta time = 4.0338 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.35000000E+01 eV ( 0.12862264E+00 AU)
Time Now = 288.0031 Delta time = 0.0380 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 14
Number of asymptotic solutions on the right (NAsymR) = 6
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) = 11
Number of partial waves in the asymptotic region (npasym) = 9
Number of orthogonality constraints (NOrthUse) = 1
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 9
Time Now = 288.0107 Delta time = 0.0077 Energy independent setup
Compute solution for E = 3.5000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.10669548E-15
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.10669548E-15
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.10669548E-15
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.10669548E-15
For potential 3
Number of asymptotic regions = 17
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 288.7585 Delta time = 0.7477 End SolveHomo
Final Dipole matrix
ROW 1
(-0.25603460E+00,-0.77947078E+00) (-0.57032531E+00, 0.17821027E-01)
(-0.38053497E-02, 0.26469821E-02) (-0.67135242E-05, 0.88228401E-05)
(-0.93726174E-16, 0.70393474E-16) (-0.88973242E-08, 0.10317435E-07)
ROW 2
(-0.18852598E+00,-0.57064974E+00) (-0.37861320E+00, 0.10350204E-01)
(-0.25500908E-02, 0.17416644E-02) (-0.45973050E-05, 0.58802262E-05)
(-0.67283268E-16, 0.49570576E-16) (-0.64004996E-08, 0.70154262E-08)
MaxIter = 7 c.s. = 1.50338624 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.15747937E-08
Time Now = 292.7974 Delta time = 4.0389 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 = 292.8353 Delta time = 0.0380 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 14
Number of asymptotic solutions on the right (NAsymR) = 6
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) = 11
Number of partial waves in the asymptotic region (npasym) = 9
Number of orthogonality constraints (NOrthUse) = 1
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 9
Time Now = 292.8430 Delta time = 0.0076 Energy independent setup
Compute solution for E = 4.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.10421639E-15
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.10421640E-15
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.10421640E-15
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.10421640E-15
For potential 3
Number of asymptotic regions = 18
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 293.5934 Delta time = 0.7504 End SolveHomo
Final Dipole matrix
ROW 1
(-0.22847417E+00,-0.75402884E+00) (-0.60104820E+00, 0.21616807E-01)
(-0.47082236E-02, 0.30677154E-02) (-0.10055979E-04, 0.11737108E-04)
(-0.65649837E-16, 0.90594519E-16) (-0.15129219E-07, 0.15755788E-07)
ROW 2
(-0.17287762E+00,-0.56584764E+00) (-0.40652894E+00, 0.12835754E-01)
(-0.32161851E-02, 0.20544527E-02) (-0.70428175E-05, 0.79689287E-05)
(-0.48612404E-16, 0.65421194E-16) (-0.11198106E-07, 0.10974831E-07)
MaxIter = 7 c.s. = 1.49803306 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.14962760E-08
Time Now = 297.6354 Delta time = 4.0420 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.45000000E+01 eV ( 0.16537197E+00 AU)
Time Now = 297.6739 Delta time = 0.0384 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 14
Number of asymptotic solutions on the right (NAsymR) = 6
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) = 11
Number of partial waves in the asymptotic region (npasym) = 9
Number of orthogonality constraints (NOrthUse) = 1
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 9
Time Now = 297.6816 Delta time = 0.0077 Energy independent setup
Compute solution for E = 4.5000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.10409563E-15
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.10409563E-15
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.10409563E-15
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.10409563E-15
For potential 3
Number of asymptotic regions = 19
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 298.4307 Delta time = 0.7491 End SolveHomo
Final Dipole matrix
ROW 1
(-0.20263584E+00,-0.72962792E+00) (-0.62938891E+00, 0.25889833E-01)
(-0.56652861E-02, 0.34961036E-02) (-0.14229296E-04, 0.15064406E-04)
(-0.37777334E-16, 0.92377277E-16) (-0.23999752E-07, 0.22874373E-07)
ROW 2
(-0.15751446E+00,-0.56061698E+00) (-0.43359560E+00, 0.15729787E-01)
(-0.39435116E-02, 0.23825141E-02) (-0.10182233E-04, 0.10416157E-04)
(-0.29118686E-16, 0.68246108E-16) (-0.18246291E-07, 0.16302088E-07)
MaxIter = 7 c.s. = 1.49763919 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.14225638E-08
Time Now = 302.4691 Delta time = 4.0384 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 = 302.5075 Delta time = 0.0384 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 14
Number of asymptotic solutions on the right (NAsymR) = 6
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) = 11
Number of partial waves in the asymptotic region (npasym) = 9
Number of orthogonality constraints (NOrthUse) = 1
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 9
Time Now = 302.5151 Delta time = 0.0077 Energy independent setup
Compute solution for E = 5.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.11558920E-15
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.11558920E-15
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.11558920E-15
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.11558920E-15
For potential 3
Number of asymptotic regions = 20
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 303.2632 Delta time = 0.7480 End SolveHomo
Final Dipole matrix
ROW 1
(-0.17834138E+00,-0.70621299E+00) (-0.65546521E+00, 0.30650440E-01)
(-0.66687670E-02, 0.39329471E-02) (-0.19283536E-04, 0.18808176E-04)
(-0.20845446E-16, 0.82689736E-16) (-0.36074250E-07, 0.31938919E-07)
ROW 2
(-0.14241950E+00,-0.55500348E+00) (-0.45982523E+00, 0.19064080E-01)
(-0.47289349E-02, 0.27268860E-02) (-0.14089059E-04, 0.13240623E-04)
(-0.16961573E-16, 0.62380623E-16) (-0.28137278E-07, 0.23266417E-07)
MaxIter = 7 c.s. = 1.50132112 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.13529608E-08
Time Now = 307.3031 Delta time = 4.0399 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.55000000E+01 eV ( 0.20212129E+00 AU)
Time Now = 307.3414 Delta time = 0.0383 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 14
Number of asymptotic solutions on the right (NAsymR) = 6
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) = 11
Number of partial waves in the asymptotic region (npasym) = 9
Number of orthogonality constraints (NOrthUse) = 1
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 9
Time Now = 307.3491 Delta time = 0.0077 Energy independent setup
Compute solution for E = 5.5000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.98158323E-16
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.98158324E-16
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.98158325E-16
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.98158325E-16
For potential 3
Number of asymptotic regions = 21
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 308.1806 Delta time = 0.8315 End SolveHomo
Final Dipole matrix
ROW 1
(-0.15543507E+00,-0.68373125E+00) (-0.67937972E+00, 0.35899885E-01)
(-0.77114830E-02, 0.43791381E-02) (-0.25261076E-04, 0.22975292E-04)
(-0.14509791E-16, 0.70077815E-16) (-0.51942884E-07, 0.43242245E-07)
ROW 2
(-0.12757633E+00,-0.54905077E+00) (-0.48522553E+00, 0.22864874E-01)
(-0.55694512E-02, 0.30887598E-02) (-0.18834756E-04, 0.16464195E-04)
(-0.12431731E-16, 0.53872301E-16) (-0.41527616E-07, 0.32172783E-07)
MaxIter = 7 c.s. = 1.50831238 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.12868926E-08
Time Now = 312.2220 Delta time = 4.0415 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 = 312.2601 Delta time = 0.0380 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 14
Number of asymptotic solutions on the right (NAsymR) = 6
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) = 11
Number of partial waves in the asymptotic region (npasym) = 9
Number of orthogonality constraints (NOrthUse) = 1
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 9
Time Now = 312.2677 Delta time = 0.0077 Energy independent setup
Compute solution for E = 6.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.10015696E-15
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.10015696E-15
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.10015697E-15
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.10015697E-15
For potential 3
Number of asymptotic regions = 22
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 313.1023 Delta time = 0.8345 End SolveHomo
Final Dipole matrix
ROW 1
(-0.13378083E+00,-0.66213303E+00) (-0.70122319E+00, 0.41631927E-01)
(-0.87866743E-02, 0.48353598E-02) (-0.32196904E-04, 0.27572588E-04)
(-0.16931175E-16, 0.63298344E-16) (-0.72219493E-07, 0.57091706E-07)
ROW 2
(-0.11296894E+00,-0.54280054E+00) (-0.50980053E+00, 0.27153384E-01)
(-0.64620999E-02, 0.34692640E-02) (-0.24488666E-04, 0.20109669E-04)
(-0.14670554E-16, 0.49457117E-16) (-0.59140491E-07, 0.43354879E-07)
MaxIter = 7 c.s. = 1.51794731 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.12238848E-08
Time Now = 317.1411 Delta time = 4.0388 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.65000000E+01 eV ( 0.23887062E+00 AU)
Time Now = 317.1791 Delta time = 0.0380 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 14
Number of asymptotic solutions on the right (NAsymR) = 6
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) = 11
Number of partial waves in the asymptotic region (npasym) = 9
Number of orthogonality constraints (NOrthUse) = 1
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 9
Time Now = 317.1868 Delta time = 0.0077 Energy independent setup
Compute solution for E = 6.5000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.10459649E-15
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.10459649E-15
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.10459649E-15
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.10459649E-15
For potential 3
Number of asymptotic regions = 23
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 318.0222 Delta time = 0.8354 End SolveHomo
Final Dipole matrix
ROW 1
(-0.11325981E+00,-0.64137159E+00) (-0.72107689E+00, 0.47834250E-01)
(-0.98875581E-02, 0.53020330E-02) (-0.40113085E-04, 0.32604349E-04)
(-0.19835939E-16, 0.64635970E-16) (-0.97510717E-07, 0.73785473E-07)
ROW 2
(-0.98581828E-01,-0.53629208E+00) (-0.53355094E+00, 0.31946330E-01)
(-0.74036502E-02, 0.38694098E-02) (-0.31113591E-04, 0.24199007E-04)
(-0.17502131E-16, 0.51320899E-16) (-0.81745516E-07, 0.57159490E-07)
MaxIter = 7 c.s. = 1.52964570 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.12563271E-08
Time Now = 322.0646 Delta time = 4.0424 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.70000000E+01 eV ( 0.25724528E+00 AU)
Time Now = 322.1031 Delta time = 0.0385 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 14
Number of asymptotic solutions on the right (NAsymR) = 6
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) = 11
Number of partial waves in the asymptotic region (npasym) = 9
Number of orthogonality constraints (NOrthUse) = 1
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 9
Time Now = 322.1108 Delta time = 0.0077 Energy independent setup
Compute solution for E = 7.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.87910208E-16
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.87910210E-16
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.87910213E-16
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.87910215E-16
For potential 3
Number of asymptotic regions = 24
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 322.9469 Delta time = 0.8362 End SolveHomo
Final Dipole matrix
ROW 1
(-0.93769400E-01,-0.62140303E+00) (-0.73901481E+00, 0.54489892E-01)
(-0.11007092E-01, 0.57799299E-02) (-0.49011990E-04, 0.38080685E-04)
(-0.21934327E-16, 0.68916742E-16) (-0.12835067E-06, 0.93639543E-07)
ROW 2
(-0.84400962E-01,-0.52956211E+00) (-0.55647465E+00, 0.37256657E-01)
(-0.83904102E-02, 0.42905328E-02) (-0.38760087E-04, 0.28759633E-04)
(-0.19783259E-16, 0.55629908E-16) (-0.11011098E-06, 0.73968844E-07)
MaxIter = 7 c.s. = 1.54290150 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.13284170E-08
Time Now = 326.9854 Delta time = 4.0384 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.75000000E+01 eV ( 0.27561995E+00 AU)
Time Now = 327.0236 Delta time = 0.0382 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 14
Number of asymptotic solutions on the right (NAsymR) = 6
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) = 11
Number of partial waves in the asymptotic region (npasym) = 9
Number of orthogonality constraints (NOrthUse) = 1
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 9
Time Now = 327.0312 Delta time = 0.0077 Energy independent setup
Compute solution for E = 7.5000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.93641893E-16
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.93641894E-16
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.93641896E-16
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.93641897E-16
For potential 3
Number of asymptotic regions = 25
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 327.8658 Delta time = 0.8345 End SolveHomo
Final Dipole matrix
ROW 1
(-0.75222185E-01,-0.60218798E+00) (-0.75510608E+00, 0.61577804E-01)
(-0.12138897E-01, 0.62706829E-02) (-0.58888326E-04, 0.44031138E-04)
(-0.17172019E-16, 0.73942176E-16) (-0.16522044E-06, 0.11709015E-06)
ROW 2
(-0.70414586E-01,-0.52264613E+00) (-0.57856781E+00, 0.43093668E-01)
(-0.94189021E-02, 0.47346998E-02) (-0.47474685E-04, 0.33835220E-04)
(-0.16499064E-16, 0.60805854E-16) (-0.14501906E-06, 0.94282064E-07)
MaxIter = 7 c.s. = 1.55727853 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.13987984E-08
Time Now = 331.9051 Delta time = 4.0394 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.80000000E+01 eV ( 0.29399461E+00 AU)
Time Now = 331.9437 Delta time = 0.0385 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 14
Number of asymptotic solutions on the right (NAsymR) = 6
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) = 11
Number of partial waves in the asymptotic region (npasym) = 9
Number of orthogonality constraints (NOrthUse) = 1
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 9
Time Now = 331.9514 Delta time = 0.0077 Energy independent setup
Compute solution for E = 8.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.90382304E-16
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.90382304E-16
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.90382305E-16
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.90382304E-16
For potential 3
Number of asymptotic regions = 25
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 332.7866 Delta time = 0.8352 End SolveHomo
Final Dipole matrix
ROW 1
(-0.57542045E-01,-0.58369292E+00) (-0.76941592E+00, 0.69072358E-01)
(-0.13278211E-01, 0.67754551E-02) (-0.69752510E-04, 0.50487661E-04)
(-0.86684033E-17, 0.77820563E-16) (-0.20870696E-06, 0.14465581E-06)
ROW 2
(-0.56611551E-01,-0.51557972E+00) (-0.59982501E+00, 0.49462239E-01)
(-0.10486626E-01, 0.52037225E-02) (-0.57317607E-04, 0.39473463E-04)
(-0.98951707E-17, 0.65238644E-16) (-0.18738994E-06, 0.11868967E-06)
MaxIter = 7 c.s. = 1.57240351 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.14672350E-08
Time Now = 336.8136 Delta time = 4.0269 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.85000000E+01 eV ( 0.31236927E+00 AU)
Time Now = 336.8519 Delta time = 0.0383 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 14
Number of asymptotic solutions on the right (NAsymR) = 6
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) = 11
Number of partial waves in the asymptotic region (npasym) = 9
Number of orthogonality constraints (NOrthUse) = 1
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 9
Time Now = 336.8596 Delta time = 0.0077 Energy independent setup
Compute solution for E = 8.5000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.83830326E-16
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.83830326E-16
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.83830326E-16
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.83830324E-16
For potential 3
Number of asymptotic regions = 26
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 337.6957 Delta time = 0.8362 End SolveHomo
Final Dipole matrix
ROW 1
(-0.40660777E-01,-0.56588712E+00) (-0.78200525E+00, 0.76944279E-01)
(-0.14420079E-01, 0.72935343E-02) (-0.81605904E-04, 0.57450326E-04)
( 0.11306036E-17, 0.77084941E-16) (-0.25942578E-06, 0.17668084E-06)
ROW 2
(-0.42979841E-01,-0.50839628E+00) (-0.62023838E+00, 0.56363069E-01)
(-0.11590706E-01, 0.56980171E-02) (-0.68343769E-04, 0.45699209E-04)
(-0.18995785E-17, 0.65877645E-16) (-0.23822129E-06, 0.14767447E-06)
MaxIter = 7 c.s. = 1.58794860 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.15335001E-08
Time Now = 341.7235 Delta time = 4.0277 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.90000000E+01 eV ( 0.33074393E+00 AU)
Time Now = 341.7615 Delta time = 0.0381 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 14
Number of asymptotic solutions on the right (NAsymR) = 6
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) = 11
Number of partial waves in the asymptotic region (npasym) = 9
Number of orthogonality constraints (NOrthUse) = 1
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 9
Time Now = 341.7693 Delta time = 0.0077 Energy independent setup
Compute solution for E = 9.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.84179742E-16
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.84179745E-16
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.84179749E-16
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.84179753E-16
For potential 3
Number of asymptotic regions = 27
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 342.6055 Delta time = 0.8363 End SolveHomo
Final Dipole matrix
ROW 1
(-0.24520695E-01,-0.54874055E+00) (-0.79293229E+00, 0.85162883E-01)
(-0.15557727E-01, 0.78248629E-02) (-0.94398233E-04, 0.64926815E-04)
( 0.75576105E-17, 0.71585000E-16) (-0.31765909E-06, 0.21348525E-06)
ROW 2
(-0.29509836E-01,-0.50112562E+00) (-0.63979832E+00, 0.63794365E-01)
(-0.12726562E-01, 0.62185223E-02) (-0.80568046E-04, 0.52544825E-04)
( 0.35869142E-17, 0.62283708E-16) (-0.29829823E-06, 0.18173504E-06)
MaxIter = 7 c.s. = 1.60362505 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.15973757E-08
Time Now = 346.6381 Delta time = 4.0326 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.95000000E+01 eV ( 0.34911860E+00 AU)
Time Now = 346.6762 Delta time = 0.0381 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 14
Number of asymptotic solutions on the right (NAsymR) = 6
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) = 11
Number of partial waves in the asymptotic region (npasym) = 9
Number of orthogonality constraints (NOrthUse) = 1
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 9
Time Now = 346.6839 Delta time = 0.0077 Energy independent setup
Compute solution for E = 9.5000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.75454823E-16
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.75454826E-16
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.75454830E-16
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.75454835E-16
For potential 3
Number of asymptotic regions = 28
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 347.5180 Delta time = 0.8342 End SolveHomo
Final Dipole matrix
ROW 1
(-0.90742947E-02,-0.53222873E+00) (-0.80225511E+00, 0.93694861E-01)
(-0.16686102E-01, 0.83714228E-02) (-0.10809193E-03, 0.72976042E-04)
( 0.13264943E-16, 0.65726323E-16) (-0.38367137E-06, 0.25578826E-06)
ROW 2
(-0.16195048E-01,-0.49379829E+00) (-0.65849552E+00, 0.71750747E-01)
(-0.13890673E-01, 0.67678593E-02) (-0.94015262E-04, 0.60086024E-04)
( 0.85876201E-17, 0.58234366E-16) (-0.36845035E-06, 0.22173075E-06)
MaxIter = 7 c.s. = 1.61919259 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.16586570E-08
Time Now = 351.5487 Delta time = 4.0306 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.10000000E+02 eV ( 0.36749326E+00 AU)
Time Now = 351.5866 Delta time = 0.0379 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 14
Number of asymptotic solutions on the right (NAsymR) = 6
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) = 11
Number of partial waves in the asymptotic region (npasym) = 9
Number of orthogonality constraints (NOrthUse) = 1
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 9
Time Now = 351.5942 Delta time = 0.0076 Energy independent setup
Compute solution for E = 10.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.86943406E-16
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.86943407E-16
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.86943410E-16
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.86943413E-16
For potential 3
Number of asymptotic regions = 28
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 352.4299 Delta time = 0.8356 End SolveHomo
Final Dipole matrix
ROW 1
( 0.57226346E-02,-0.51633124E+00) (-0.81002942E+00, 0.10250330E+00)
(-0.17802267E-01, 0.89326638E-02) (-0.12269061E-03, 0.81613065E-04)
( 0.14880857E-16, 0.60013822E-16) (-0.45809287E-06, 0.30411230E-06)
ROW 2
(-0.30272222E-02,-0.48644467E+00) (-0.67631917E+00, 0.80221873E-01)
(-0.15080984E-01, 0.73466545E-02) (-0.10874376E-03, 0.68365299E-04)
( 0.10117078E-16, 0.54051497E-16) (-0.44986020E-06, 0.26838839E-06)
MaxIter = 7 c.s. = 1.63444421 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.17171516E-08
Time Now = 356.4596 Delta time = 4.0297 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.10500000E+02 eV ( 0.38586792E+00 AU)
Time Now = 356.4976 Delta time = 0.0381 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 14
Number of asymptotic solutions on the right (NAsymR) = 6
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) = 11
Number of partial waves in the asymptotic region (npasym) = 9
Number of orthogonality constraints (NOrthUse) = 1
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 9
Time Now = 356.5054 Delta time = 0.0077 Energy independent setup
Compute solution for E = 10.5000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.79953045E-16
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.79953046E-16
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.79953047E-16
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.79953047E-16
For potential 3
Number of asymptotic regions = 29
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 357.3410 Delta time = 0.8357 End SolveHomo
Final Dipole matrix
ROW 1
( 0.19908036E-01,-0.50102614E+00) (-0.81630906E+00, 0.11155150E+00)
(-0.18900344E-01, 0.95071159E-02) (-0.13812024E-03, 0.90823709E-04)
( 0.12573897E-16, 0.54914027E-16) (-0.54101852E-06, 0.35864936E-06)
ROW 2
( 0.10000290E-01,-0.47909048E+00) (-0.69325688E+00, 0.89195445E-01)
(-0.16292759E-01, 0.79547529E-02) (-0.12474689E-03, 0.77402758E-04)
( 0.81019732E-17, 0.50164840E-16) (-0.54330098E-06, 0.32220412E-06)
MaxIter = 7 c.s. = 1.64919275 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.17726779E-08
Time Now = 361.3730 Delta time = 4.0320 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.11000000E+02 eV ( 0.40424259E+00 AU)
Time Now = 361.4114 Delta time = 0.0384 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 14
Number of asymptotic solutions on the right (NAsymR) = 6
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) = 11
Number of partial waves in the asymptotic region (npasym) = 9
Number of orthogonality constraints (NOrthUse) = 1
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 9
Time Now = 361.4191 Delta time = 0.0077 Energy independent setup
Compute solution for E = 11.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.79012701E-16
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.79012702E-16
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.79012704E-16
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.79012706E-16
For potential 3
Number of asymptotic regions = 30
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 362.2543 Delta time = 0.8353 End SolveHomo
Final Dipole matrix
ROW 1
( 0.33511737E-01,-0.48629610E+00) (-0.82114961E+00, 0.12080123E+00)
(-0.19975825E-01, 0.10096529E-01) (-0.15431443E-03, 0.10067825E-03)
( 0.10538845E-16, 0.53184836E-16) (-0.63242849E-06, 0.42029391E-06)
ROW 2
( 0.22890301E-01,-0.47176252E+00) (-0.70929799E+00, 0.98655812E-01)
(-0.17522089E-01, 0.85946959E-02) (-0.14202273E-03, 0.87291802E-04)
( 0.62090499E-17, 0.49249497E-16) (-0.64950944E-06, 0.38432159E-06)
MaxIter = 7 c.s. = 1.66328895 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.18250738E-08
Time Now = 366.2872 Delta time = 4.0329 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.11500000E+02 eV ( 0.42261725E+00 AU)
Time Now = 366.3255 Delta time = 0.0382 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 14
Number of asymptotic solutions on the right (NAsymR) = 6
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) = 11
Number of partial waves in the asymptotic region (npasym) = 9
Number of orthogonality constraints (NOrthUse) = 1
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 9
Time Now = 366.3331 Delta time = 0.0077 Energy independent setup
Compute solution for E = 11.5000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.72672980E-16
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.72672981E-16
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.72672981E-16
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.72672981E-16
For potential 3
Number of asymptotic regions = 30
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 367.1686 Delta time = 0.8354 End SolveHomo
Final Dipole matrix
ROW 1
( 0.46563316E-01,-0.47212622E+00) (-0.82460457E+00, 0.13021149E+00)
(-0.21026749E-01, 0.10699437E-01) (-0.17126839E-03, 0.11117599E-03)
( 0.95415492E-17, 0.53512640E-16) (-0.73290552E-06, 0.48949501E-06)
ROW 2
( 0.35648069E-01,-0.46448690E+00) (-0.72443050E+00, 0.10858231E+00)
(-0.18766977E-01, 0.92662983E-02) (-0.16062019E-03, 0.98067130E-04)
( 0.51387356E-17, 0.50240813E-16) (-0.76978189E-06, 0.45551968E-06)
MaxIter = 7 c.s. = 1.67660231 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.18741910E-08
Time Now = 371.2023 Delta time = 4.0337 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.12000000E+02 eV ( 0.44099191E+00 AU)
Time Now = 371.2403 Delta time = 0.0380 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 14
Number of asymptotic solutions on the right (NAsymR) = 6
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) = 11
Number of partial waves in the asymptotic region (npasym) = 9
Number of orthogonality constraints (NOrthUse) = 1
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 9
Time Now = 371.2480 Delta time = 0.0077 Energy independent setup
Compute solution for E = 12.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.65934352E-16
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.65934353E-16
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.65934354E-16
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.65934355E-16
For potential 3
Number of asymptotic regions = 31
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 372.0824 Delta time = 0.8344 End SolveHomo
Final Dipole matrix
ROW 1
( 0.59086329E-01,-0.45849945E+00) (-0.82672725E+00, 0.13974333E+00)
(-0.22047529E-01, 0.11314488E-01) (-0.18886685E-03, 0.12230908E-03)
( 0.11270037E-16, 0.55018246E-16) (-0.84206112E-06, 0.56647814E-06)
ROW 2
( 0.48275537E-01,-0.45728533E+00) (-0.73864243E+00, 0.11895348E+00)
(-0.20022023E-01, 0.99694107E-02) (-0.18048942E-03, 0.10975917E-03)
( 0.65862394E-17, 0.52462271E-16) (-0.90457985E-06, 0.53644760E-06)
MaxIter = 7 c.s. = 1.68901653 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.19198960E-08
Time Now = 376.1158 Delta time = 4.0334 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.12500000E+02 eV ( 0.45936658E+00 AU)
Time Now = 376.1538 Delta time = 0.0380 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 14
Number of asymptotic solutions on the right (NAsymR) = 6
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) = 11
Number of partial waves in the asymptotic region (npasym) = 9
Number of orthogonality constraints (NOrthUse) = 1
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 9
Time Now = 376.1614 Delta time = 0.0077 Energy independent setup
Compute solution for E = 12.5000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.71709731E-16
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.71709733E-16
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.71709736E-16
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.71709740E-16
For potential 3
Number of asymptotic regions = 32
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 376.9964 Delta time = 0.8350 End SolveHomo
Final Dipole matrix
ROW 1
( 0.71100625E-01,-0.44540391E+00) (-0.82757299E+00, 0.14935537E+00)
(-0.23035993E-01, 0.11942765E-01) (-0.20706885E-03, 0.13414934E-03)
( 0.13952005E-16, 0.54839145E-16) (-0.96000609E-06, 0.65233496E-06)
ROW 2
( 0.60773106E-01,-0.45018199E+00) (-0.75192433E+00, 0.12974308E+00)
(-0.21284538E-01, 0.10705991E-01) (-0.20164345E-03, 0.12247050E-03)
( 0.90968641E-17, 0.53144429E-16) (-0.10548798E-05, 0.62856813E-06)
MaxIter = 7 c.s. = 1.70044573 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.19620804E-08
Time Now = 381.0285 Delta time = 4.0321 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.13000000E+02 eV ( 0.47774124E+00 AU)
Time Now = 381.0664 Delta time = 0.0380 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 14
Number of asymptotic solutions on the right (NAsymR) = 6
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) = 11
Number of partial waves in the asymptotic region (npasym) = 9
Number of orthogonality constraints (NOrthUse) = 1
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 9
Time Now = 381.0741 Delta time = 0.0077 Energy independent setup
Compute solution for E = 13.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.65248781E-16
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.65248781E-16
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.65248782E-16
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.65248782E-16
For potential 3
Number of asymptotic regions = 32
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 381.9112 Delta time = 0.8370 End SolveHomo
Final Dipole matrix
ROW 1
( 0.82626161E-01,-0.43282558E+00) (-0.82719434E+00, 0.15900668E+00)
(-0.23989559E-01, 0.12581111E-01) (-0.22582107E-03, 0.14664434E-03)
( 0.17046482E-16, 0.53278065E-16) (-0.10868921E-05, 0.74698856E-06)
ROW 2
( 0.73142593E-01,-0.44319687E+00) (-0.76426493E+00, 0.14092217E+00)
(-0.22551228E-01, 0.11474147E-01) (-0.22408018E-03, 0.13619319E-03)
( 0.12108177E-16, 0.52496035E-16) (-0.12216837E-05, 0.73230343E-06)
MaxIter = 7 c.s. = 1.71080607 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.20006459E-08
Time Now = 385.9401 Delta time = 4.0289 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.13500000E+02 eV ( 0.49611590E+00 AU)
Time Now = 385.9786 Delta time = 0.0385 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 14
Number of asymptotic solutions on the right (NAsymR) = 6
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) = 11
Number of partial waves in the asymptotic region (npasym) = 9
Number of orthogonality constraints (NOrthUse) = 1
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 9
Time Now = 385.9863 Delta time = 0.0077 Energy independent setup
Compute solution for E = 13.5000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.73575399E-16
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.73575401E-16
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.73575404E-16
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.73575407E-16
For potential 3
Number of asymptotic regions = 33
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 386.8216 Delta time = 0.8353 End SolveHomo
Final Dipole matrix
ROW 1
( 0.93676749E-01,-0.42075190E+00) (-0.82564691E+00, 0.16865791E+00)
(-0.24904157E-01, 0.13229975E-01) (-0.24500176E-03, 0.15984756E-03)
( 0.20495674E-16, 0.50822303E-16) (-0.12219837E-05, 0.85131831E-06)
ROW 2
( 0.85381127E-01,-0.43634959E+00) (-0.77565668E+00, 0.15246044E+00)
(-0.23817186E-01, 0.12275170E-01) (-0.24773121E-03, 0.15101792E-03)
( 0.15603534E-16, 0.50922703E-16) (-0.14052169E-05, 0.84905133E-06)
MaxIter = 7 c.s. = 1.72003753 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.20355220E-08
Time Now = 390.8582 Delta time = 4.0365 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.14000000E+02 eV ( 0.51449056E+00 AU)
Time Now = 390.8966 Delta time = 0.0385 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 14
Number of asymptotic solutions on the right (NAsymR) = 6
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) = 11
Number of partial waves in the asymptotic region (npasym) = 9
Number of orthogonality constraints (NOrthUse) = 1
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 9
Time Now = 390.9043 Delta time = 0.0077 Energy independent setup
Compute solution for E = 14.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.72191818E-16
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.72191820E-16
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.72191821E-16
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.72191823E-16
For potential 3
Number of asymptotic regions = 33
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 391.7378 Delta time = 0.8335 End SolveHomo
Final Dipole matrix
ROW 1
( 0.10426794E+00,-0.40917166E+00) (-0.82298474E+00, 0.17826763E+00)
(-0.25779555E-01, 0.13887396E-01) (-0.26460546E-03, 0.17374625E-03)
( 0.22767665E-16, 0.47506696E-16) (-0.13657895E-05, 0.96571861E-06)
ROW 2
( 0.97488334E-01,-0.42965917E+00) (-0.78609191E+00, 0.16432251E+00)
(-0.25080812E-01, 0.13108042E-01) (-0.27263167E-03, 0.16697374E-03)
( 0.18046914E-16, 0.48371234E-16) (-0.16068949E-05, 0.97973413E-06)
MaxIter = 7 c.s. = 1.72808835 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.20666540E-08
Time Now = 395.7691 Delta time = 4.0313 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.14500000E+02 eV ( 0.53286523E+00 AU)
Time Now = 395.8074 Delta time = 0.0382 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 14
Number of asymptotic solutions on the right (NAsymR) = 6
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) = 11
Number of partial waves in the asymptotic region (npasym) = 9
Number of orthogonality constraints (NOrthUse) = 1
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 9
Time Now = 395.8150 Delta time = 0.0077 Energy independent setup
Compute solution for E = 14.5000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.65837883E-16
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.65837885E-16
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.65837887E-16
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.65837889E-16
For potential 3
Number of asymptotic regions = 34
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 396.6568 Delta time = 0.8417 End SolveHomo
Final Dipole matrix
ROW 1
( 0.11441086E+00,-0.39807144E+00) (-0.81926267E+00, 0.18779850E+00)
(-0.26611684E-01, 0.14551633E-01) (-0.28448739E-03, 0.18832404E-03)
( 0.24749309E-16, 0.44349501E-16) (-0.15172786E-05, 0.10903554E-05)
ROW 2
( 0.10946004E+00,-0.42314096E+00) (-0.79556498E+00, 0.17647373E+00)
(-0.26336687E-01, 0.13971837E-01) (-0.29867969E-03, 0.18408786E-03)
( 0.20230987E-16, 0.45858572E-16) (-0.18266312E-05, 0.11251565E-05)
MaxIter = 7 c.s. = 1.73491571 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.20940414E-08
Time Now = 400.3518 Delta time = 3.6950 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.15000000E+02 eV ( 0.55123989E+00 AU)
Time Now = 400.3898 Delta time = 0.0380 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 14
Number of asymptotic solutions on the right (NAsymR) = 6
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) = 11
Number of partial waves in the asymptotic region (npasym) = 9
Number of orthogonality constraints (NOrthUse) = 1
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 9
Time Now = 400.3975 Delta time = 0.0077 Energy independent setup
Compute solution for E = 15.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.71869949E-16
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.71869951E-16
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.71869955E-16
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.71869959E-16
For potential 3
Number of asymptotic regions = 35
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 401.2379 Delta time = 0.8404 End SolveHomo
Final Dipole matrix
ROW 1
( 0.12411696E+00,-0.38744096E+00) (-0.81453665E+00, 0.19721110E+00)
(-0.27400689E-01, 0.15222199E-01) (-0.30463294E-03, 0.20361721E-03)
( 0.24886020E-16, 0.40032179E-16) (-0.16767353E-05, 0.12261806E-05)
ROW 2
( 0.12129289E+00,-0.41681181E+00) (-0.80407318E+00, 0.18887438E+00)
(-0.27583199E-01, 0.14866703E-01) (-0.32589426E-03, 0.20243720E-03)
( 0.20610804E-16, 0.42035915E-16) (-0.20656882E-05, 0.12868792E-05)
MaxIter = 7 c.s. = 1.74049359 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.21176061E-08
Time Now = 404.9310 Delta time = 3.6931 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.15500000E+02 eV ( 0.56961455E+00 AU)
Time Now = 404.9690 Delta time = 0.0380 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 14
Number of asymptotic solutions on the right (NAsymR) = 6
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) = 11
Number of partial waves in the asymptotic region (npasym) = 9
Number of orthogonality constraints (NOrthUse) = 1
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 9
Time Now = 404.9767 Delta time = 0.0076 Energy independent setup
Compute solution for E = 15.5000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.61708528E-16
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.61708530E-16
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.61708532E-16
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.61708533E-16
For potential 3
Number of asymptotic regions = 35
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 405.8180 Delta time = 0.8413 End SolveHomo
Final Dipole matrix
ROW 1
( 0.13339597E+00,-0.37726654E+00) (-0.80886098E+00, 0.20647010E+00)
(-0.28143920E-01, 0.15895879E-01) (-0.32492373E-03, 0.21955604E-03)
( 0.24622277E-16, 0.37492837E-16) (-0.18433326E-05, 0.13727861E-05)
ROW 2
( 0.13298194E+00,-0.41068376E+00) (-0.81161405E+00, 0.20148552E+00)
(-0.28815842E-01, 0.15790010E-01) (-0.35418606E-03, 0.22199552E-03)
( 0.20512898E-16, 0.39914263E-16) (-0.23241354E-05, 0.14651753E-05)
MaxIter = 7 c.s. = 1.74479441 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.21373841E-08
Time Now = 409.5090 Delta time = 3.6910 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.16000000E+02 eV ( 0.58798922E+00 AU)
Time Now = 409.5469 Delta time = 0.0379 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 14
Number of asymptotic solutions on the right (NAsymR) = 6
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) = 11
Number of partial waves in the asymptotic region (npasym) = 9
Number of orthogonality constraints (NOrthUse) = 1
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 9
Time Now = 409.5545 Delta time = 0.0076 Energy independent setup
Compute solution for E = 16.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.70116545E-16
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.70116546E-16
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.70116546E-16
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.70116547E-16
For potential 3
Number of asymptotic regions = 36
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 410.3944 Delta time = 0.8399 End SolveHomo
Final Dipole matrix
ROW 1
( 0.14225652E+00,-0.36753749E+00) (-0.80229273E+00, 0.21553971E+00)
(-0.28841164E-01, 0.16572756E-01) (-0.34531334E-03, 0.23619633E-03)
( 0.23384910E-16, 0.34782329E-16) (-0.20168743E-05, 0.15313757E-05)
ROW 2
( 0.14452132E+00,-0.40477056E+00) (-0.81819015E+00, 0.21426478E+00)
(-0.30032343E-01, 0.16742228E-01) (-0.38353340E-03, 0.24286021E-03)
( 0.19413746E-16, 0.37532807E-16) (-0.26027699E-05, 0.16619748E-05)
MaxIter = 7 c.s. = 1.74781094 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.21534102E-08
Time Now = 414.0879 Delta time = 3.6934 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.16500000E+02 eV ( 0.60636388E+00 AU)
Time Now = 414.1258 Delta time = 0.0380 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 14
Number of asymptotic solutions on the right (NAsymR) = 6
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) = 11
Number of partial waves in the asymptotic region (npasym) = 9
Number of orthogonality constraints (NOrthUse) = 1
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 9
Time Now = 414.1335 Delta time = 0.0076 Energy independent setup
Compute solution for E = 16.5000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.70623562E-16
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.70623565E-16
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.70623569E-16
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.70623574E-16
For potential 3
Number of asymptotic regions = 36
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 414.9738 Delta time = 0.8403 End SolveHomo
Final Dipole matrix
ROW 1
( 0.15070737E+00,-0.35823999E+00) (-0.79488606E+00, 0.22438735E+00)
(-0.29491321E-01, 0.17249129E-01) (-0.36572057E-03, 0.25344416E-03)
( 0.22666968E-16, 0.34039312E-16) (-0.21968656E-05, 0.17012493E-05)
ROW 2
( 0.15590520E+00,-0.39908133E+00) (-0.82380356E+00, 0.22716990E+00)
(-0.31229392E-01, 0.17719887E-01) (-0.41387165E-03, 0.26497621E-03)
( 0.18763939E-16, 0.37174089E-16) (-0.29019574E-05, 0.18772549E-05)
MaxIter = 7 c.s. = 1.74952993 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.21657240E-08
Time Now = 418.6682 Delta time = 3.6944 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.17000000E+02 eV ( 0.62473854E+00 AU)
Time Now = 418.7064 Delta time = 0.0382 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 14
Number of asymptotic solutions on the right (NAsymR) = 6
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) = 11
Number of partial waves in the asymptotic region (npasym) = 9
Number of orthogonality constraints (NOrthUse) = 1
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 9
Time Now = 418.7145 Delta time = 0.0081 Energy independent setup
Compute solution for E = 17.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.56840880E-16
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.56840883E-16
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.56840887E-16
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.56840891E-16
For potential 3
Number of asymptotic regions = 37
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 419.5576 Delta time = 0.8432 End SolveHomo
Final Dipole matrix
ROW 1
( 0.15875560E+00,-0.34936251E+00) (-0.78669827E+00, 0.23298170E+00)
(-0.30093997E-01, 0.17925042E-01) (-0.38607465E-03, 0.27135202E-03)
( 0.21331074E-16, 0.32773470E-16) (-0.23826936E-05, 0.18836085E-05)
ROW 2
( 0.16712607E+00,-0.39362641E+00) (-0.82846232E+00, 0.24015706E+00)
(-0.32404277E-01, 0.18723161E-01) (-0.44514330E-03, 0.28843767E-03)
( 0.17427513E-16, 0.36254447E-16) (-0.32220319E-05, 0.21130505E-05)
MaxIter = 7 c.s. = 1.74995830 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.21743987E-08
Time Now = 423.2484 Delta time = 3.6908 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.17500000E+02 eV ( 0.64311321E+00 AU)
Time Now = 423.2868 Delta time = 0.0383 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 14
Number of asymptotic solutions on the right (NAsymR) = 6
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) = 11
Number of partial waves in the asymptotic region (npasym) = 9
Number of orthogonality constraints (NOrthUse) = 1
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 9
Time Now = 423.2945 Delta time = 0.0077 Energy independent setup
Compute solution for E = 17.5000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.60562865E-16
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.60562865E-16
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.60562866E-16
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.60562865E-16
For potential 3
Number of asymptotic regions = 37
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 424.1351 Delta time = 0.8407 End SolveHomo
Final Dipole matrix
ROW 1
( 0.16640924E+00,-0.34089092E+00) (-0.77778331E+00, 0.24129392E+00)
(-0.30649244E-01, 0.18596814E-01) (-0.40632294E-03, 0.28981738E-03)
( 0.21277079E-16, 0.32499245E-16) (-0.25741152E-05, 0.20776088E-05)
ROW 2
( 0.17817719E+00,-0.38841201E+00) (-0.83217390E+00, 0.25318221E+00)
(-0.33554637E-01, 0.19748207E-01) (-0.47730160E-03, 0.31317405E-03)
( 0.17466871E-16, 0.36411865E-16) (-0.35635791E-05, 0.23691706E-05)
MaxIter = 7 c.s. = 1.74909563 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.21795094E-08
Time Now = 427.8266 Delta time = 3.6914 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.18000000E+02 eV ( 0.66148787E+00 AU)
Time Now = 427.8647 Delta time = 0.0382 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 14
Number of asymptotic solutions on the right (NAsymR) = 6
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) = 11
Number of partial waves in the asymptotic region (npasym) = 9
Number of orthogonality constraints (NOrthUse) = 1
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 9
Time Now = 427.8724 Delta time = 0.0077 Energy independent setup
Compute solution for E = 18.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.58186070E-16
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.58186071E-16
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.58186072E-16
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.58186073E-16
For potential 3
Number of asymptotic regions = 38
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 428.7152 Delta time = 0.8428 End SolveHomo
Final Dipole matrix
ROW 1
( 0.17367476E+00,-0.33281285E+00) (-0.76819800E+00, 0.24929757E+00)
(-0.31156851E-01, 0.19264313E-01) (-0.42638670E-03, 0.30888248E-03)
( 0.22050693E-16, 0.32561091E-16) (-0.27702860E-05, 0.22843649E-05)
ROW 2
( 0.18905011E+00,-0.38344511E+00) (-0.83495199E+00, 0.26620120E+00)
(-0.34677771E-01, 0.20794739E-01) (-0.51026889E-03, 0.33926711E-03)
( 0.18382332E-16, 0.36959555E-16) (-0.39266228E-05, 0.26476400E-05)
MaxIter = 7 c.s. = 1.74696024 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.21811630E-08
Time Now = 432.4143 Delta time = 3.6991 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.18500000E+02 eV ( 0.67986253E+00 AU)
Time Now = 432.4523 Delta time = 0.0380 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 14
Number of asymptotic solutions on the right (NAsymR) = 6
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) = 11
Number of partial waves in the asymptotic region (npasym) = 9
Number of orthogonality constraints (NOrthUse) = 1
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 9
Time Now = 432.4600 Delta time = 0.0077 Energy independent setup
Compute solution for E = 18.5000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.55277736E-16
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.55277738E-16
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.55277740E-16
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.55277742E-16
For potential 3
Number of asymptotic regions = 38
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 433.2994 Delta time = 0.8394 End SolveHomo
Final Dipole matrix
ROW 1
( 0.18055975E+00,-0.32511370E+00) (-0.75799563E+00, 0.25696848E+00)
(-0.31617587E-01, 0.19924022E-01) (-0.44622983E-03, 0.32843962E-03)
( 0.22825355E-16, 0.30946126E-16) (-0.29710809E-05, 0.25028984E-05)
ROW 2
( 0.19973737E+00,-0.37872894E+00) (-0.83680980E+00, 0.27916983E+00)
(-0.35771955E-01, 0.21858682E-01) (-0.54400538E-03, 0.36663275E-03)
( 0.19438711E-16, 0.35622842E-16) (-0.43118191E-05, 0.29480917E-05)
MaxIter = 7 c.s. = 1.74356278 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.21794650E-08
Time Now = 436.9995 Delta time = 3.7001 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.19000000E+02 eV ( 0.69823719E+00 AU)
Time Now = 437.0375 Delta time = 0.0380 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 14
Number of asymptotic solutions on the right (NAsymR) = 6
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) = 11
Number of partial waves in the asymptotic region (npasym) = 9
Number of orthogonality constraints (NOrthUse) = 1
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 9
Time Now = 437.0452 Delta time = 0.0077 Energy independent setup
Compute solution for E = 19.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.47569054E-16
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.47569055E-16
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.47569058E-16
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.47569060E-16
For potential 3
Number of asymptotic regions = 39
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 437.8865 Delta time = 0.8412 End SolveHomo
Final Dipole matrix
ROW 1
( 0.18707069E+00,-0.31778045E+00) (-0.74723188E+00, 0.26428527E+00)
(-0.32031713E-01, 0.20575728E-01) (-0.46578108E-03, 0.34852298E-03)
( 0.23789688E-16, 0.29360242E-16) (-0.31756291E-05, 0.27342635E-05)
ROW 2
( 0.21023023E+00,-0.37426730E+00) (-0.83776670E+00, 0.29204474E+00)
(-0.36834898E-01, 0.22939374E-01) (-0.57843012E-03, 0.39534059E-03)
( 0.20679789E-16, 0.34278114E-16) (-0.47190867E-05, 0.32725375E-05)
MaxIter = 7 c.s. = 1.73893122 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.21745501E-08
Time Now = 441.5827 Delta time = 3.6963 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.19500000E+02 eV ( 0.71661186E+00 AU)
Time Now = 441.6213 Delta time = 0.0386 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 14
Number of asymptotic solutions on the right (NAsymR) = 6
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) = 11
Number of partial waves in the asymptotic region (npasym) = 9
Number of orthogonality constraints (NOrthUse) = 1
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 9
Time Now = 441.6290 Delta time = 0.0077 Energy independent setup
Compute solution for E = 19.5000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.58651958E-16
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.58651959E-16
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.58651961E-16
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.58651962E-16
For potential 3
Number of asymptotic regions = 39
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 442.4687 Delta time = 0.8397 End SolveHomo
Final Dipole matrix
ROW 1
( 0.19321500E+00,-0.31079803E+00) (-0.73595873E+00, 0.27122906E+00)
(-0.32400361E-01, 0.21216097E-01) (-0.48500992E-03, 0.36901894E-03)
( 0.23967925E-16, 0.27700329E-16) (-0.33837801E-05, 0.29773048E-05)
ROW 2
( 0.22052080E+00,-0.37006046E+00) (-0.83784158E+00, 0.30478325E+00)
(-0.37865246E-01, 0.24032545E-01) (-0.61349957E-03, 0.42529077E-03)
( 0.21053748E-16, 0.32753122E-16) (-0.51489754E-05, 0.36203676E-05)
MaxIter = 7 c.s. = 1.73308560 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.21665482E-08
Time Now = 446.1584 Delta time = 3.6897 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.20000000E+02 eV ( 0.73498652E+00 AU)
Time Now = 446.1966 Delta time = 0.0381 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 14
Number of asymptotic solutions on the right (NAsymR) = 6
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) = 11
Number of partial waves in the asymptotic region (npasym) = 9
Number of orthogonality constraints (NOrthUse) = 1
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 9
Time Now = 446.2042 Delta time = 0.0077 Energy independent setup
Compute solution for E = 20.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.55984008E-16
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.55984008E-16
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.55984009E-16
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.55984009E-16
For potential 3
Number of asymptotic regions = 40
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 447.0455 Delta time = 0.8413 End SolveHomo
Final Dipole matrix
ROW 1
( 0.19899960E+00,-0.30415297E+00) (-0.72423007E+00, 0.27778362E+00)
(-0.32724448E-01, 0.21844951E-01) (-0.50386585E-03, 0.38995717E-03)
( 0.24473106E-16, 0.25350151E-16) (-0.35948517E-05, 0.32330637E-05)
ROW 2
( 0.23060066E+00,-0.36610929E+00) (-0.83705925E+00, 0.31734386E+00)
(-0.38861438E-01, 0.25137287E-01) (-0.64914601E-03, 0.45654291E-03)
( 0.21842963E-16, 0.30384790E-16) (-0.56015446E-05, 0.39936010E-05)
MaxIter = 7 c.s. = 1.72606202 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.21556153E-08
Time Now = 450.7440 Delta time = 3.6985 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.20500000E+02 eV ( 0.75336118E+00 AU)
Time Now = 450.7822 Delta time = 0.0381 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 14
Number of asymptotic solutions on the right (NAsymR) = 6
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) = 11
Number of partial waves in the asymptotic region (npasym) = 9
Number of orthogonality constraints (NOrthUse) = 1
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 9
Time Now = 450.7899 Delta time = 0.0077 Energy independent setup
Compute solution for E = 20.5000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.61033143E-16
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.61033144E-16
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.61033145E-16
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.61033147E-16
For potential 3
Number of asymptotic regions = 40
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 451.6312 Delta time = 0.8413 End SolveHomo
Final Dipole matrix
ROW 1
( 0.20443190E+00,-0.29782993E+00) (-0.71209591E+00, 0.28393572E+00)
(-0.33005181E-01, 0.22459196E-01) (-0.52231356E-03, 0.41121973E-03)
( 0.24801330E-16, 0.23393873E-16) (-0.38085043E-05, 0.35002015E-05)
ROW 2
( 0.24046177E+00,-0.36241127E+00) (-0.83544393E+00, 0.32968692E+00)
(-0.39822259E-01, 0.26249223E-01) (-0.68531142E-03, 0.48898215E-03)
( 0.22387052E-16, 0.28398203E-16) (-0.60770257E-05, 0.43913621E-05)
MaxIter = 7 c.s. = 1.71788870 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.21418995E-08
Time Now = 455.3348 Delta time = 3.7036 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.21000000E+02 eV ( 0.77173585E+00 AU)
Time Now = 455.3732 Delta time = 0.0384 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 14
Number of asymptotic solutions on the right (NAsymR) = 6
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) = 11
Number of partial waves in the asymptotic region (npasym) = 9
Number of orthogonality constraints (NOrthUse) = 1
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 9
Time Now = 455.3809 Delta time = 0.0077 Energy independent setup
Compute solution for E = 21.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.64325015E-16
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.64325017E-16
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.64325021E-16
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.64325024E-16
For potential 3
Number of asymptotic regions = 41
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 456.3022 Delta time = 0.9213 End SolveHomo
Final Dipole matrix
ROW 1
( 0.20951957E+00,-0.29181514E+00) (-0.69960755E+00, 0.28967412E+00)
(-0.33244244E-01, 0.23058691E-01) (-0.54033462E-03, 0.43283081E-03)
( 0.23486862E-16, 0.21360384E-16) (-0.40244703E-05, 0.37797229E-05)
ROW 2
( 0.25009656E+00,-0.35896452E+00) (-0.83302525E+00, 0.34177380E+00)
(-0.40747121E-01, 0.27367230E-01) (-0.72195713E-03, 0.52265562E-03)
( 0.21003496E-16, 0.26228357E-16) (-0.65759024E-05, 0.48156108E-05)
MaxIter = 7 c.s. = 1.70860802 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.21255707E-08
Time Now = 460.0028 Delta time = 3.7006 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.21500000E+02 eV ( 0.79011051E+00 AU)
Time Now = 460.0411 Delta time = 0.0383 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 14
Number of asymptotic solutions on the right (NAsymR) = 6
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) = 11
Number of partial waves in the asymptotic region (npasym) = 9
Number of orthogonality constraints (NOrthUse) = 1
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 9
Time Now = 460.0488 Delta time = 0.0077 Energy independent setup
Compute solution for E = 21.5000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.68451763E-16
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.68451763E-16
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.68451764E-16
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.68451764E-16
For potential 3
Number of asymptotic regions = 41
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 460.9692 Delta time = 0.9204 End SolveHomo
Final Dipole matrix
ROW 1
( 0.21427011E+00,-0.28609334E+00) (-0.68681252E+00, 0.29499128E+00)
(-0.33442701E-01, 0.23640752E-01) (-0.55788029E-03, 0.45467663E-03)
( 0.23158950E-16, 0.19663695E-16) (-0.42420528E-05, 0.40702237E-05)
ROW 2
( 0.25949722E+00,-0.35576420E+00) (-0.82983229E+00, 0.35356914E+00)
(-0.41634768E-01, 0.28487069E-01) (-0.75900127E-03, 0.55744289E-03)
( 0.20737381E-16, 0.24446829E-16) (-0.70978647E-05, 0.52653430E-05)
MaxIter = 7 c.s. = 1.69825578 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.21067892E-08
Time Now = 464.7877 Delta time = 3.8185 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.22000000E+02 eV ( 0.80848517E+00 AU)
Time Now = 464.8258 Delta time = 0.0381 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 14
Number of asymptotic solutions on the right (NAsymR) = 6
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) = 11
Number of partial waves in the asymptotic region (npasym) = 9
Number of orthogonality constraints (NOrthUse) = 1
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 9
Time Now = 464.8334 Delta time = 0.0077 Energy independent setup
Compute solution for E = 22.0000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.63620909E-16
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.63620910E-16
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.63620913E-16
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.63620914E-16
For potential 3
Number of asymptotic regions = 42
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 465.7597 Delta time = 0.9263 End SolveHomo
Final Dipole matrix
ROW 1
( 0.21869205E+00,-0.28065053E+00) (-0.67375872E+00, 0.29988077E+00)
(-0.33603000E-01, 0.24205136E-01) (-0.57497069E-03, 0.47676701E-03)
( 0.22261787E-16, 0.18471518E-16) (-0.44615841E-05, 0.43724980E-05)
ROW 2
( 0.26865736E+00,-0.35280577E+00) (-0.82589851E+00, 0.36503811E+00)
(-0.42485697E-01, 0.29607263E-01) (-0.79644545E-03, 0.59336666E-03)
( 0.19755104E-16, 0.23206590E-16) (-0.76440676E-05, 0.57421991E-05)
MaxIter = 7 c.s. = 1.68687829 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.20857310E-08
Time Now = 469.4624 Delta time = 3.7027 End ScatStab
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV
Do E = 0.22500000E+02 eV ( 0.82685984E+00 AU)
Time Now = 469.5005 Delta time = 0.0381 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) = T
Maximum l for computed scattering solutions (LMaxK) = 9
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) = 0.52917721E+02 Angs
Asymptotic cutoff type (iAsymCond) = 3
Number of integration regions used = 50
Number of partial waves (np) = 14
Number of asymptotic solutions on the right (NAsymR) = 6
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) = 11
Number of partial waves in the asymptotic region (npasym) = 9
Number of orthogonality constraints (NOrthUse) = 1
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 78
Maximum l used in usual function (lmax) = 22
Maximum m used in usual function (LMax) = 22
Maxamum l used in expanding static potential (lpotct) = 44
Maximum l used in exapnding the exchange potential (lmaxab) = 44
Higest l included in the expansion of the wave function (lnp) = 21
Higest l included in the K matrix (lna) = 9
Highest l used at large r (lpasym) = 11
Higest l used in the asymptotic potential (lpzb) = 22
Maximum L used in the homogeneous solution (LMaxHomo) = 11
Number of partial waves in the homogeneous solution (npHomo) = 9
Time Now = 469.5081 Delta time = 0.0077 Energy independent setup
Compute solution for E = 22.5000000000 eV
Found fege potential
Charge on the molecule (zz) = 1.0
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) = -0.30531133E-15 Asymp Coef = -0.74861667E-10 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.76662277E-18 Asymp Moment = -0.53310798E-15 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.49030616E-03 Asymp Moment = 0.34095795E+00 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.12811924E-20 Asymp Moment = 0.15223107E-15 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.43548644E-20 Asymp Moment = -0.51744428E-15 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.87753640E-07 Asymp Moment = -0.10426873E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.63918843E-16
i = 2 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.63918845E-16
i = 3 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.63918847E-16
i = 4 exps = -0.73646201E+02 -0.20000000E+01 stpote = -0.63918848E-16
For potential 3
Number of asymptotic regions = 42
Final point in integration = 0.52917721E+02 Angstroms
Time Now = 470.4319 Delta time = 0.9238 End SolveHomo
Final Dipole matrix
ROW 1
( 0.22279315E+00,-0.27547199E+00) (-0.66049076E+00, 0.30434041E+00)
(-0.33725993E-01, 0.24749847E-01) (-0.59154160E-03, 0.49900885E-03)
( 0.21589847E-16, 0.17468262E-16) (-0.46819343E-05, 0.46853718E-05)
ROW 2
( 0.27756983E+00,-0.35008265E+00) (-0.82125725E+00, 0.37615052E+00)
(-0.43298575E-01, 0.30724114E-01) (-0.83418224E-03, 0.63032156E-03)
( 0.19014467E-16, 0.22177231E-16) (-0.82135589E-05, 0.62454245E-05)
MaxIter = 7 c.s. = 1.67451871 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.20625639E-08
Time Now = 474.1417 Delta time = 3.7098 End ScatStab
+ Command GetCro
+
----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------
Time Now = 474.1488 Delta time = 0.0071 End CnvIdy
Found 45 energies :
0.50000000 1.00000000 1.50000000 2.00000000 2.50000000 3.00000000 3.50000000 4.00000000
4.50000000 5.00000000 5.50000000 6.00000000 6.50000000 7.00000000 7.50000000 8.00000000
8.50000000 9.00000000 9.50000000 10.00000000 10.50000000 11.00000000 11.50000000 12.00000000
12.50000000 13.00000000 13.50000000 14.00000000 14.50000000 15.00000000 15.50000000 16.00000000
16.50000000 17.00000000 17.50000000 18.00000000 18.50000000 19.00000000 19.50000000 20.00000000
20.50000000 21.00000000 21.50000000 22.00000000 22.50000000
List of matrix element types found Number = 1
1 Cont Sym PU Targ Sym SG Total Sym PU
Keeping 45 energies :
0.50000000 1.00000000 1.50000000 2.00000000 2.50000000 3.00000000 3.50000000 4.00000000
4.50000000 5.00000000 5.50000000 6.00000000 6.50000000 7.00000000 7.50000000 8.00000000
8.50000000 9.00000000 9.50000000 10.00000000 10.50000000 11.00000000 11.50000000 12.00000000
12.50000000 13.00000000 13.50000000 14.00000000 14.50000000 15.00000000 15.50000000 16.00000000
16.50000000 17.00000000 17.50000000 18.00000000 18.50000000 19.00000000 19.50000000 20.00000000
20.50000000 21.00000000 21.50000000 22.00000000 22.50000000
Time Now = 474.1489 Delta time = 0.0001 End SelIdy
----------------------------------------------------------------------
CrossSection - compute photoionization cross section
----------------------------------------------------------------------
Ionization potential (IPot) = 15.5810 eV
Label -
Cross section by partial wave F
Cross Sections for
Sigma LENGTH at all energies
Eng
16.0810 0.25164798E+01
16.5810 0.24572154E+01
17.0810 0.24164304E+01
17.5810 0.23919301E+01
18.0810 0.23818425E+01
18.5810 0.23843659E+01
19.0810 0.23978304E+01
19.5810 0.24206992E+01
20.0810 0.24515483E+01
20.5810 0.24890589E+01
21.0810 0.25320122E+01
21.5810 0.25792837E+01
22.0810 0.26298344E+01
22.5810 0.26827068E+01
23.0810 0.27370304E+01
23.5810 0.27920205E+01
24.0810 0.28469571E+01
24.5810 0.29011817E+01
25.0810 0.29541201E+01
25.5810 0.30052602E+01
26.0810 0.30541336E+01
26.5810 0.31003505E+01
27.0810 0.31435679E+01
27.5810 0.31834843E+01
28.0810 0.32198694E+01
28.5810 0.32525139E+01
29.0810 0.32812702E+01
29.5810 0.33060227E+01
30.0810 0.33266898E+01
30.5810 0.33432375E+01
31.0810 0.33556441E+01
31.5810 0.33639408E+01
32.0810 0.33681604E+01
32.5810 0.33683853E+01
33.0810 0.33646946E+01
33.5810 0.33572117E+01
34.0810 0.33460524E+01
34.5810 0.33313715E+01
35.0810 0.33133125E+01
35.5810 0.32920527E+01
36.0810 0.32677554E+01
36.5810 0.32406112E+01
37.0810 0.32107971E+01
37.5810 0.31785076E+01
38.0810 0.31439283E+01
Sigma MIXED at all energies
Eng
16.0810 0.26055979E+01
16.5810 0.25430492E+01
17.0810 0.24961443E+01
17.5810 0.24628330E+01
18.0810 0.24414360E+01
18.5810 0.24303738E+01
19.0810 0.24282212E+01
19.5810 0.24337010E+01
20.0810 0.24456576E+01
20.5810 0.24630437E+01
21.0810 0.24849110E+01
21.5810 0.25103999E+01
22.0810 0.25387281E+01
22.5810 0.25691835E+01
23.0810 0.26011270E+01
23.5810 0.26339892E+01
24.0810 0.26672487E+01
24.5810 0.27004265E+01
25.0810 0.27331081E+01
25.5810 0.27649216E+01
26.0810 0.27955188E+01
26.5810 0.28246094E+01
27.0810 0.28519311E+01
27.5810 0.28772439E+01
28.0810 0.29003604E+01
28.5810 0.29210985E+01
29.0810 0.29393200E+01
29.5810 0.29549055E+01
30.0810 0.29677560E+01
30.5810 0.29778074E+01
31.0810 0.29849989E+01
31.5810 0.29893113E+01
32.0810 0.29907219E+01
32.5810 0.29892489E+01
33.0810 0.29849044E+01
33.5810 0.29777386E+01
34.0810 0.29677943E+01
34.5810 0.29551490E+01
35.0810 0.29398715E+01
35.5810 0.29220618E+01
36.0810 0.29018100E+01
36.5810 0.28792329E+01
37.0810 0.28544384E+01
37.5810 0.28275536E+01
38.0810 0.27987012E+01
Sigma VELOCITY at all energies
Eng
16.0810 0.26982547E+01
16.5810 0.26326755E+01
17.0810 0.25798756E+01
17.5810 0.25379895E+01
18.0810 0.25055748E+01
18.5810 0.24813174E+01
19.0810 0.24640757E+01
19.5810 0.24528643E+01
20.0810 0.24468190E+01
20.5810 0.24451777E+01
21.0810 0.24472663E+01
21.5810 0.24524849E+01
22.0810 0.24602942E+01
22.5810 0.24702063E+01
23.0810 0.24817869E+01
23.5810 0.24946511E+01
24.0810 0.25084418E+01
24.5810 0.25228248E+01
25.0810 0.25375098E+01
25.5810 0.25522308E+01
26.0810 0.25667280E+01
26.5810 0.25807807E+01
27.0810 0.25941813E+01
27.5810 0.26067291E+01
28.0810 0.26182608E+01
28.5810 0.26286070E+01
29.0810 0.26376289E+01
29.5810 0.26451964E+01
30.0810 0.26511901E+01
30.5810 0.26555160E+01
31.0810 0.26580774E+01
31.5810 0.26588109E+01
32.0810 0.26576459E+01
32.5810 0.26545461E+01
33.0810 0.26494679E+01
33.5810 0.26424006E+01
34.0810 0.26333267E+01
34.5810 0.26222599E+01
35.0810 0.26092073E+01
35.5810 0.25942050E+01
36.0810 0.25772825E+01
36.5810 0.25584955E+01
37.0810 0.25378944E+01
37.5810 0.25155498E+01
38.0810 0.24915314E+01
Beta LENGTH at all energies
Eng
16.0810 0.14839287E+01
16.5810 0.15909267E+01
17.0810 0.16616147E+01
17.5810 0.17077424E+01
18.0810 0.17344631E+01
18.5810 0.17451514E+01
19.0810 0.17425071E+01
19.5810 0.17288831E+01
20.0810 0.17063790E+01
20.5810 0.16768605E+01
21.0810 0.16419601E+01
21.5810 0.16030798E+01
22.0810 0.15613997E+01
22.5810 0.15178941E+01
23.0810 0.14733557E+01
23.5810 0.14284193E+01
24.0810 0.13835809E+01
24.5810 0.13392194E+01
25.0810 0.12956257E+01
25.5810 0.12530155E+01
26.0810 0.12115368E+01
26.5810 0.11712969E+01
27.0810 0.11323657E+01
27.5810 0.10947771E+01
28.0810 0.10585535E+01
28.5810 0.10236926E+01
29.0810 0.99018307E+00
29.5810 0.95800709E+00
30.0810 0.92713411E+00
30.5810 0.89753822E+00
31.0810 0.86918105E+00
31.5810 0.84203207E+00
32.0810 0.81605147E+00
32.5810 0.79120670E+00
33.0810 0.76745914E+00
33.5810 0.74477635E+00
34.0810 0.72312169E+00
34.5810 0.70246419E+00
35.0810 0.68276922E+00
35.5810 0.66400800E+00
36.0810 0.64614780E+00
36.5810 0.62916214E+00
37.0810 0.61302016E+00
37.5810 0.59769735E+00
38.0810 0.58316496E+00
Beta MIXED at all energies
Eng
16.0810 0.14836749E+01
16.5810 0.15893181E+01
17.0810 0.16595892E+01
17.5810 0.17063751E+01
18.0810 0.17348409E+01
18.5810 0.17482418E+01
19.0810 0.17490657E+01
19.5810 0.17394051E+01
20.0810 0.17210912E+01
20.5810 0.16957427E+01
21.0810 0.16647854E+01
21.5810 0.16294638E+01
22.0810 0.15908503E+01
22.5810 0.15498575E+01
23.0810 0.15072543E+01
23.5810 0.14636823E+01
24.0810 0.14196668E+01
24.5810 0.13756311E+01
25.0810 0.13319197E+01
25.5810 0.12888065E+01
26.0810 0.12464986E+01
26.5810 0.12051607E+01
27.0810 0.11649166E+01
27.5810 0.11258501E+01
28.0810 0.10880280E+01
28.5810 0.10514876E+01
29.0810 0.10162517E+01
29.5810 0.98233181E+00
30.0810 0.94972205E+00
30.5810 0.91841686E+00
31.0810 0.88839456E+00
31.5810 0.85963770E+00
32.0810 0.83211671E+00
32.5810 0.80580658E+00
33.0810 0.78067403E+00
33.5810 0.75669000E+00
34.0810 0.73381962E+00
34.5810 0.71203233E+00
35.0810 0.69129284E+00
35.5810 0.67157073E+00
36.0810 0.65283097E+00
36.5810 0.63504420E+00
37.0810 0.61817626E+00
37.5810 0.60219905E+00
38.0810 0.58708003E+00
Beta VELOCITY at all energies
Eng
16.0810 0.14832842E+01
16.5810 0.15873548E+01
17.0810 0.16568565E+01
17.5810 0.17038153E+01
18.0810 0.17334367E+01
18.5810 0.17489064E+01
19.0810 0.17525593E+01
19.5810 0.17462861E+01
20.0810 0.17316965E+01
20.5810 0.17101938E+01
21.0810 0.16830112E+01
21.5810 0.16512337E+01
22.0810 0.16158117E+01
22.5810 0.15775732E+01
23.0810 0.15372369E+01
23.5810 0.14954231E+01
24.0810 0.14526599E+01
24.5810 0.14093923E+01
25.0810 0.13659992E+01
25.5810 0.13227976E+01
26.0810 0.12800435E+01
26.5810 0.12379520E+01
27.0810 0.11966970E+01
27.5810 0.11564112E+01
28.0810 0.11172067E+01
28.5810 0.10791625E+01
29.0810 0.10423391E+01
29.5810 0.10067809E+01
30.0810 0.97251115E+00
30.5810 0.93954869E+00
31.0810 0.90789264E+00
31.5810 0.87754249E+00
32.0810 0.84848241E+00
32.5810 0.82069803E+00
33.0810 0.79416415E+00
33.5810 0.76885741E+00
34.0810 0.74474669E+00
34.5810 0.72180344E+00
35.0810 0.69999294E+00
35.5810 0.67928417E+00
36.0810 0.65964051E+00
36.5810 0.64103022E+00
37.0810 0.62341620E+00
37.5810 0.60676689E+00
38.0810 0.59104605E+00
COMPOSITE CROSS SECTIONS AT ALL ENERGIES
Energy SIGMA LEN SIGMA MIX SIGMA VEL BETA LEN BETA MIX BETA VEL
EPhi 16.0810 2.5165 2.6056 2.6983 1.4839 1.4837 1.4833
EPhi 16.5810 2.4572 2.5430 2.6327 1.5909 1.5893 1.5874
EPhi 17.0810 2.4164 2.4961 2.5799 1.6616 1.6596 1.6569
EPhi 17.5810 2.3919 2.4628 2.5380 1.7077 1.7064 1.7038
EPhi 18.0810 2.3818 2.4414 2.5056 1.7345 1.7348 1.7334
EPhi 18.5810 2.3844 2.4304 2.4813 1.7452 1.7482 1.7489
EPhi 19.0810 2.3978 2.4282 2.4641 1.7425 1.7491 1.7526
EPhi 19.5810 2.4207 2.4337 2.4529 1.7289 1.7394 1.7463
EPhi 20.0810 2.4515 2.4457 2.4468 1.7064 1.7211 1.7317
EPhi 20.5810 2.4891 2.4630 2.4452 1.6769 1.6957 1.7102
EPhi 21.0810 2.5320 2.4849 2.4473 1.6420 1.6648 1.6830
EPhi 21.5810 2.5793 2.5104 2.4525 1.6031 1.6295 1.6512
EPhi 22.0810 2.6298 2.5387 2.4603 1.5614 1.5909 1.6158
EPhi 22.5810 2.6827 2.5692 2.4702 1.5179 1.5499 1.5776
EPhi 23.0810 2.7370 2.6011 2.4818 1.4734 1.5073 1.5372
EPhi 23.5810 2.7920 2.6340 2.4947 1.4284 1.4637 1.4954
EPhi 24.0810 2.8470 2.6672 2.5084 1.3836 1.4197 1.4527
EPhi 24.5810 2.9012 2.7004 2.5228 1.3392 1.3756 1.4094
EPhi 25.0810 2.9541 2.7331 2.5375 1.2956 1.3319 1.3660
EPhi 25.5810 3.0053 2.7649 2.5522 1.2530 1.2888 1.3228
EPhi 26.0810 3.0541 2.7955 2.5667 1.2115 1.2465 1.2800
EPhi 26.5810 3.1004 2.8246 2.5808 1.1713 1.2052 1.2380
EPhi 27.0810 3.1436 2.8519 2.5942 1.1324 1.1649 1.1967
EPhi 27.5810 3.1835 2.8772 2.6067 1.0948 1.1259 1.1564
EPhi 28.0810 3.2199 2.9004 2.6183 1.0586 1.0880 1.1172
EPhi 28.5810 3.2525 2.9211 2.6286 1.0237 1.0515 1.0792
EPhi 29.0810 3.2813 2.9393 2.6376 0.9902 1.0163 1.0423
EPhi 29.5810 3.3060 2.9549 2.6452 0.9580 0.9823 1.0068
EPhi 30.0810 3.3267 2.9678 2.6512 0.9271 0.9497 0.9725
EPhi 30.5810 3.3432 2.9778 2.6555 0.8975 0.9184 0.9395
EPhi 31.0810 3.3556 2.9850 2.6581 0.8692 0.8884 0.9079
EPhi 31.5810 3.3639 2.9893 2.6588 0.8420 0.8596 0.8775
EPhi 32.0810 3.3682 2.9907 2.6576 0.8161 0.8321 0.8485
EPhi 32.5810 3.3684 2.9892 2.6545 0.7912 0.8058 0.8207
EPhi 33.0810 3.3647 2.9849 2.6495 0.7675 0.7807 0.7942
EPhi 33.5810 3.3572 2.9777 2.6424 0.7448 0.7567 0.7689
EPhi 34.0810 3.3461 2.9678 2.6333 0.7231 0.7338 0.7447
EPhi 34.5810 3.3314 2.9551 2.6223 0.7025 0.7120 0.7218
EPhi 35.0810 3.3133 2.9399 2.6092 0.6828 0.6913 0.7000
EPhi 35.5810 3.2921 2.9221 2.5942 0.6640 0.6716 0.6793
EPhi 36.0810 3.2678 2.9018 2.5773 0.6461 0.6528 0.6596
EPhi 36.5810 3.2406 2.8792 2.5585 0.6292 0.6350 0.6410
EPhi 37.0810 3.2108 2.8544 2.5379 0.6130 0.6182 0.6234
EPhi 37.5810 3.1785 2.8276 2.5155 0.5977 0.6022 0.6068
EPhi 38.0810 3.1439 2.7987 2.4915 0.5832 0.5871 0.5910
Time Now = 474.2757 Delta time = 0.1267 End CrossSection
+ Command GetCro
+ '/global/home/users/rlucchese/Applications/LFyuchen/tests/outdir.lrc_rrl/test38SU.idy'
+ '/global/home/users/rlucchese/Applications/LFyuchen/tests/outdir.lrc_rrl/test38PU.idy'
Taking dipole matrix from file /global/home/users/rlucchese/Applications/LFyuchen/tests/outdir.lrc_rrl/test38SU.idy
----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------
Time Now = 474.2809 Delta time = 0.0053 End CnvIdy
Taking dipole matrix from file /global/home/users/rlucchese/Applications/LFyuchen/tests/outdir.lrc_rrl/test38PU.idy
----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------
Time Now = 474.2882 Delta time = 0.0072 End CnvIdy
Found 45 energies :
0.50000000 1.00000000 1.50000000 2.00000000 2.50000000 3.00000000 3.50000000 4.00000000
4.50000000 5.00000000 5.50000000 6.00000000 6.50000000 7.00000000 7.50000000 8.00000000
8.50000000 9.00000000 9.50000000 10.00000000 10.50000000 11.00000000 11.50000000 12.00000000
12.50000000 13.00000000 13.50000000 14.00000000 14.50000000 15.00000000 15.50000000 16.00000000
16.50000000 17.00000000 17.50000000 18.00000000 18.50000000 19.00000000 19.50000000 20.00000000
20.50000000 21.00000000 21.50000000 22.00000000 22.50000000
List of matrix element types found Number = 2
1 Cont Sym SU Targ Sym SG Total Sym SU
2 Cont Sym PU Targ Sym SG Total Sym PU
Keeping 45 energies :
0.50000000 1.00000000 1.50000000 2.00000000 2.50000000 3.00000000 3.50000000 4.00000000
4.50000000 5.00000000 5.50000000 6.00000000 6.50000000 7.00000000 7.50000000 8.00000000
8.50000000 9.00000000 9.50000000 10.00000000 10.50000000 11.00000000 11.50000000 12.00000000
12.50000000 13.00000000 13.50000000 14.00000000 14.50000000 15.00000000 15.50000000 16.00000000
16.50000000 17.00000000 17.50000000 18.00000000 18.50000000 19.00000000 19.50000000 20.00000000
20.50000000 21.00000000 21.50000000 22.00000000 22.50000000
Time Now = 474.2883 Delta time = 0.0001 End SelIdy
----------------------------------------------------------------------
CrossSection - compute photoionization cross section
----------------------------------------------------------------------
Ionization potential (IPot) = 15.5810 eV
Label -
Cross section by partial wave F
Cross Sections for
Sigma LENGTH at all energies
Eng
16.0810 0.53458673E+01
16.5810 0.53279435E+01
17.0810 0.53433175E+01
17.5810 0.53892238E+01
18.0810 0.54633029E+01
18.5810 0.55634017E+01
19.0810 0.56876029E+01
19.5810 0.58342097E+01
20.0810 0.60017128E+01
20.5810 0.61887671E+01
21.0810 0.63941667E+01
21.5810 0.66168119E+01
22.0810 0.68556575E+01
22.5810 0.71096492E+01
23.0810 0.73776614E+01
23.5810 0.76584104E+01
24.0810 0.79502830E+01
24.5810 0.82511369E+01
25.0810 0.85581457E+01
25.5810 0.88675221E+01
26.0810 0.91741239E+01
26.5810 0.94712662E+01
27.0810 0.97504117E+01
27.5810 0.10000965E+02
28.0810 0.10210514E+02
28.5810 0.10365282E+02
29.0810 0.10451164E+02
29.5810 0.10455420E+02
30.0810 0.10368533E+02
30.5810 0.10186408E+02
31.0810 0.99116639E+01
31.5810 0.95541522E+01
32.0810 0.91298697E+01
32.5810 0.86588423E+01
33.0810 0.81623571E+01
33.5810 0.76603347E+01
34.0810 0.71694559E+01
34.5810 0.67021752E+01
35.0810 0.62666579E+01
35.5810 0.58672612E+01
36.0810 0.55053447E+01
36.5810 0.51801193E+01
37.0810 0.48894062E+01
37.5810 0.46302544E+01
38.0810 0.43993721E+01
Sigma MIXED at all energies
Eng
16.0810 0.54370402E+01
16.5810 0.54054927E+01
17.0810 0.54028923E+01
17.5810 0.54266274E+01
18.0810 0.54745476E+01
18.5810 0.55447459E+01
19.0810 0.56355825E+01
19.5810 0.57456623E+01
20.0810 0.58737963E+01
20.5810 0.60189729E+01
21.0810 0.61803295E+01
21.5810 0.63571162E+01
22.0810 0.65486437E+01
22.5810 0.67542205E+01
23.0810 0.69730927E+01
23.5810 0.72043627E+01
24.0810 0.74468264E+01
24.5810 0.76987868E+01
25.0810 0.79579123E+01
25.5810 0.82209752E+01
26.0810 0.84834832E+01
26.5810 0.87395047E+01
27.0810 0.89813624E+01
27.5810 0.91994341E+01
28.0810 0.93823621E+01
28.5810 0.95174285E+01
29.0810 0.95915060E+01
29.5810 0.95925973E+01
30.0810 0.95115464E+01
30.5810 0.93440943E+01
31.0810 0.90921129E+01
31.5810 0.87641468E+01
32.0810 0.83744777E+01
32.5810 0.79412234E+01
33.0810 0.74838123E+01
33.5810 0.70205530E+01
34.0810 0.65668828E+01
34.5810 0.61344164E+01
35.0810 0.57308524E+01
35.5810 0.53603819E+01
36.0810 0.50244180E+01
36.5810 0.47223636E+01
37.0810 0.44523099E+01
37.5810 0.42116042E+01
38.0810 0.39972528E+01
Sigma VELOCITY at all energies
Eng
16.0810 0.55318394E+01
16.5810 0.54869491E+01
17.0810 0.54667120E+01
17.5810 0.54687414E+01
18.0810 0.54911691E+01
18.5810 0.55324032E+01
19.0810 0.55911412E+01
19.5810 0.56663378E+01
20.0810 0.57571571E+01
20.5810 0.58629385E+01
21.0810 0.59831638E+01
21.5810 0.61174190E+01
22.0810 0.62653420E+01
22.5810 0.64265627E+01
23.0810 0.66006461E+01
23.5810 0.67870181E+01
24.0810 0.69848124E+01
24.5810 0.71926994E+01
25.0810 0.74087571E+01
25.5810 0.76302261E+01
26.0810 0.78531674E+01
26.5810 0.80723005E+01
27.0810 0.82807022E+01
27.5810 0.84696166E+01
28.0810 0.86286347E+01
28.5810 0.87460036E+01
29.0810 0.88094982E+01
29.5810 0.88078190E+01
30.0810 0.87321689E+01
30.5810 0.85781713E+01
31.0810 0.83470468E+01
31.5810 0.80461715E+01
32.0810 0.76882750E+01
32.5810 0.72897348E+01
33.0810 0.68682725E+01
33.5810 0.64407084E+01
34.0810 0.60213235E+01
34.5810 0.56209458E+01
35.0810 0.52468295E+01
35.5810 0.49030012E+01
36.0810 0.45909141E+01
36.5810 0.43101427E+01
37.0810 0.40590238E+01
37.5810 0.38351800E+01
38.0810 0.36358941E+01
Beta LENGTH at all energies
Eng
16.0810 0.16098596E+01
16.5810 0.15151127E+01
17.0810 0.14363350E+01
17.5810 0.13680989E+01
18.0810 0.13085820E+01
18.5810 0.12568471E+01
19.0810 0.12122159E+01
19.5810 0.11740676E+01
20.0810 0.11417777E+01
20.5810 0.11147074E+01
21.0810 0.10922129E+01
21.5810 0.10736584E+01
22.0810 0.10584288E+01
22.5810 0.10459406E+01
23.0810 0.10356472E+01
23.5810 0.10270412E+01
24.0810 0.10196563E+01
24.5810 0.10130676E+01
25.0810 0.10068848E+01
25.5810 0.10007536E+01
26.0810 0.99435832E+00
26.5810 0.98740922E+00
27.0810 0.97965402E+00
27.5810 0.97087793E+00
28.0810 0.96089836E+00
28.5810 0.94958667E+00
29.0810 0.93685849E+00
29.5810 0.92269503E+00
30.0810 0.90714656E+00
30.5810 0.89033512E+00
31.0810 0.87247174E+00
31.5810 0.85383622E+00
32.0810 0.83479308E+00
32.5810 0.81575111E+00
33.0810 0.79716694E+00
33.5810 0.77949115E+00
34.0810 0.76316239E+00
34.5810 0.74855378E+00
35.0810 0.73597129E+00
35.5810 0.72561632E+00
36.0810 0.71759915E+00
36.5810 0.71192522E+00
37.0810 0.70852113E+00
37.5810 0.70724076E+00
38.0810 0.70789117E+00
Beta MIXED at all energies
Eng
16.0810 0.16224630E+01
16.5810 0.15342227E+01
17.0810 0.14616520E+01
17.5810 0.13991231E+01
18.0810 0.13445952E+01
18.5810 0.12969746E+01
19.0810 0.12554989E+01
19.5810 0.12195301E+01
20.0810 0.11884792E+01
20.5810 0.11617824E+01
21.0810 0.11388951E+01
21.5810 0.11192937E+01
22.0810 0.11024790E+01
22.5810 0.10879803E+01
23.0810 0.10753567E+01
23.5810 0.10641965E+01
24.0810 0.10541185E+01
24.5810 0.10447718E+01
25.0810 0.10358298E+01
25.5810 0.10269925E+01
26.0810 0.10179898E+01
26.5810 0.10085702E+01
27.0810 0.99851303E+00
27.5810 0.98762957E+00
28.0810 0.97575723E+00
28.5810 0.96278250E+00
29.0810 0.94863021E+00
29.5810 0.93328453E+00
30.0810 0.91679196E+00
30.5810 0.89926309E+00
31.0810 0.88088964E+00
31.5810 0.86192426E+00
32.0810 0.84269758E+00
32.5810 0.82357960E+00
33.0810 0.80498621E+00
33.5810 0.78732862E+00
34.0810 0.77101111E+00
34.5810 0.75638025E+00
35.0810 0.74372537E+00
35.5810 0.73324139E+00
36.0810 0.72504165E+00
36.5810 0.71914197E+00
37.0810 0.71548434E+00
37.5810 0.71394004E+00
38.0810 0.71433353E+00
Beta VELOCITY at all energies
Eng
16.0810 0.16344882E+01
16.5810 0.15524963E+01
17.0810 0.14858524E+01
17.5810 0.14287649E+01
18.0810 0.13790052E+01
18.5810 0.13353430E+01
19.0810 0.12969408E+01
19.5810 0.12631417E+01
20.0810 0.12333844E+01
20.5810 0.12071663E+01
21.0810 0.11840273E+01
21.5810 0.11635412E+01
22.0810 0.11453116E+01
22.5810 0.11289699E+01
23.0810 0.11141728E+01
23.5810 0.11005991E+01
24.0810 0.10879495E+01
24.5810 0.10759461E+01
25.0810 0.10643264E+01
25.5810 0.10528459E+01
26.0810 0.10412825E+01
26.5810 0.10294252E+01
27.0810 0.10170879E+01
27.5810 0.10041103E+01
28.0810 0.99035230E+00
28.5810 0.97571791E+00
29.0810 0.96014312E+00
29.5810 0.94361680E+00
30.0810 0.92618330E+00
30.5810 0.90794319E+00
31.0810 0.88907027E+00
31.5810 0.86979133E+00
32.0810 0.85040422E+00
32.5810 0.83124102E+00
33.0810 0.81267722E+00
33.5810 0.79508436E+00
34.0810 0.77883123E+00
34.5810 0.76423596E+00
35.0810 0.75156862E+00
35.5810 0.74101474E+00
36.0810 0.73268775E+00
36.5810 0.72661124E+00
37.0810 0.72274058E+00
37.5810 0.72096325E+00
38.0810 0.72112066E+00
COMPOSITE CROSS SECTIONS AT ALL ENERGIES
Energy SIGMA LEN SIGMA MIX SIGMA VEL BETA LEN BETA MIX BETA VEL
EPhi 16.0810 5.3459 5.4370 5.5318 1.6099 1.6225 1.6345
EPhi 16.5810 5.3279 5.4055 5.4869 1.5151 1.5342 1.5525
EPhi 17.0810 5.3433 5.4029 5.4667 1.4363 1.4617 1.4859
EPhi 17.5810 5.3892 5.4266 5.4687 1.3681 1.3991 1.4288
EPhi 18.0810 5.4633 5.4745 5.4912 1.3086 1.3446 1.3790
EPhi 18.5810 5.5634 5.5447 5.5324 1.2568 1.2970 1.3353
EPhi 19.0810 5.6876 5.6356 5.5911 1.2122 1.2555 1.2969
EPhi 19.5810 5.8342 5.7457 5.6663 1.1741 1.2195 1.2631
EPhi 20.0810 6.0017 5.8738 5.7572 1.1418 1.1885 1.2334
EPhi 20.5810 6.1888 6.0190 5.8629 1.1147 1.1618 1.2072
EPhi 21.0810 6.3942 6.1803 5.9832 1.0922 1.1389 1.1840
EPhi 21.5810 6.6168 6.3571 6.1174 1.0737 1.1193 1.1635
EPhi 22.0810 6.8557 6.5486 6.2653 1.0584 1.1025 1.1453
EPhi 22.5810 7.1096 6.7542 6.4266 1.0459 1.0880 1.1290
EPhi 23.0810 7.3777 6.9731 6.6006 1.0356 1.0754 1.1142
EPhi 23.5810 7.6584 7.2044 6.7870 1.0270 1.0642 1.1006
EPhi 24.0810 7.9503 7.4468 6.9848 1.0197 1.0541 1.0879
EPhi 24.5810 8.2511 7.6988 7.1927 1.0131 1.0448 1.0759
EPhi 25.0810 8.5581 7.9579 7.4088 1.0069 1.0358 1.0643
EPhi 25.5810 8.8675 8.2210 7.6302 1.0008 1.0270 1.0528
EPhi 26.0810 9.1741 8.4835 7.8532 0.9944 1.0180 1.0413
EPhi 26.5810 9.4713 8.7395 8.0723 0.9874 1.0086 1.0294
EPhi 27.0810 9.7504 8.9814 8.2807 0.9797 0.9985 1.0171
EPhi 27.5810 10.0010 9.1994 8.4696 0.9709 0.9876 1.0041
EPhi 28.0810 10.2105 9.3824 8.6286 0.9609 0.9758 0.9904
EPhi 28.5810 10.3653 9.5174 8.7460 0.9496 0.9628 0.9757
EPhi 29.0810 10.4512 9.5915 8.8095 0.9369 0.9486 0.9601
EPhi 29.5810 10.4554 9.5926 8.8078 0.9227 0.9333 0.9436
EPhi 30.0810 10.3685 9.5115 8.7322 0.9071 0.9168 0.9262
EPhi 30.5810 10.1864 9.3441 8.5782 0.8903 0.8993 0.9079
EPhi 31.0810 9.9117 9.0921 8.3470 0.8725 0.8809 0.8891
EPhi 31.5810 9.5542 8.7641 8.0462 0.8538 0.8619 0.8698
EPhi 32.0810 9.1299 8.3745 7.6883 0.8348 0.8427 0.8504
EPhi 32.5810 8.6588 7.9412 7.2897 0.8158 0.8236 0.8312
EPhi 33.0810 8.1624 7.4838 6.8683 0.7972 0.8050 0.8127
EPhi 33.5810 7.6603 7.0206 6.4407 0.7795 0.7873 0.7951
EPhi 34.0810 7.1695 6.5669 6.0213 0.7632 0.7710 0.7788
EPhi 34.5810 6.7022 6.1344 5.6209 0.7486 0.7564 0.7642
EPhi 35.0810 6.2667 5.7309 5.2468 0.7360 0.7437 0.7516
EPhi 35.5810 5.8673 5.3604 4.9030 0.7256 0.7332 0.7410
EPhi 36.0810 5.5053 5.0244 4.5909 0.7176 0.7250 0.7327
EPhi 36.5810 5.1801 4.7224 4.3101 0.7119 0.7191 0.7266
EPhi 37.0810 4.8894 4.4523 4.0590 0.7085 0.7155 0.7227
EPhi 37.5810 4.6303 4.2116 3.8352 0.7072 0.7139 0.7210
EPhi 38.0810 4.3994 3.9973 3.6359 0.7079 0.7143 0.7211
Time Now = 474.4156 Delta time = 0.1273 End CrossSection
+ Command FileName
+ 'PlotData' '/global/home/users/rlucchese/Applications/LFyuchen/tests/outdir.lrc_rrl/test38Data.dat'
Opening file /global/home/users/rlucchese/Applications/LFyuchen/tests/outdir.lrc_rrl/test38Data.dat at position REWIND
+ Command FileName
+ 'PlotData2D' '/global/home/users/rlucchese/Applications/LFyuchen/tests/outdir.lrc_rrl/test382DData.dat'
Opening file /global/home/users/rlucchese/Applications/LFyuchen/tests/outdir.lrc_rrl/test382DData.dat at position REWIND
+ Data Record MFTimeDelayAngles
+ 1 0 / 37 0. 180. / 1 0. 0. / 1 0. 0. / 1 0. 0.
+ Command MFTimeDelay
+ '/global/home/users/rlucchese/Applications/LFyuchen/tests/outdir.lrc_rrl/test38SU.idy'
+ '/global/home/users/rlucchese/Applications/LFyuchen/tests/outdir.lrc_rrl/test38PU.idy'
Taking dipole matrix from file /global/home/users/rlucchese/Applications/LFyuchen/tests/outdir.lrc_rrl/test38SU.idy
----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------
Time Now = 474.4222 Delta time = 0.0065 End CnvIdy
Taking dipole matrix from file /global/home/users/rlucchese/Applications/LFyuchen/tests/outdir.lrc_rrl/test38PU.idy
----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------
Time Now = 474.4292 Delta time = 0.0070 End CnvIdy
Found 45 energies :
0.50000000 1.00000000 1.50000000 2.00000000 2.50000000 3.00000000 3.50000000 4.00000000
4.50000000 5.00000000 5.50000000 6.00000000 6.50000000 7.00000000 7.50000000 8.00000000
8.50000000 9.00000000 9.50000000 10.00000000 10.50000000 11.00000000 11.50000000 12.00000000
12.50000000 13.00000000 13.50000000 14.00000000 14.50000000 15.00000000 15.50000000 16.00000000
16.50000000 17.00000000 17.50000000 18.00000000 18.50000000 19.00000000 19.50000000 20.00000000
20.50000000 21.00000000 21.50000000 22.00000000 22.50000000
List of matrix element types found Number = 2
1 Cont Sym SU Targ Sym SG Total Sym SU
2 Cont Sym PU Targ Sym SG Total Sym PU
Keeping 45 energies :
0.50000000 1.00000000 1.50000000 2.00000000 2.50000000 3.00000000 3.50000000 4.00000000
4.50000000 5.00000000 5.50000000 6.00000000 6.50000000 7.00000000 7.50000000 8.00000000
8.50000000 9.00000000 9.50000000 10.00000000 10.50000000 11.00000000 11.50000000 12.00000000
12.50000000 13.00000000 13.50000000 14.00000000 14.50000000 15.00000000 15.50000000 16.00000000
16.50000000 17.00000000 17.50000000 18.00000000 18.50000000 19.00000000 19.50000000 20.00000000
20.50000000 21.00000000 21.50000000 22.00000000 22.50000000
Time Now = 474.4293 Delta time = 0.0001 End SelIdy
----------------------------------------------------------------------
MFTimeDelay - Program to calculate photionization time delays in the molecular frame
----------------------------------------------------------------------
Length/velocity (iLVGet) 1 light polarization (Mu0) 0
Number of Theta Ele points 37 Start 0.00000 End 180.00000
Number of Phi Ele points 1 Start 0.00000 End 0.00000
Number of Theta Field points 1 Start 0.00000 End 0.00000
Number of Phi Field points 1 Start 0.00000 End 0.00000
Output unit One Variable (UMFTimeDelayData) = 61
Output unit Two Variables(UMFTimeDelay2DData) = 79
Print Flag (IPrnFg) = 0
Component of degenerate target to use = 0 (=0 for all)
Label for output
Time Now = 474.6149 Delta time = 0.1856 after simpson weights
Time Now = 474.6150 Delta time = 0.0000 after idy read
Time Now = 474.6150 Delta time = 0.0000 after RawIdyMu allocate
L=0 Time delays from CoulCC
0.50000000000000E+00 0.16081000000000E+02 0.56821226161549E+04
0.10000000000000E+01 0.16581000000000E+02 0.15919757379008E+04
0.15000000000000E+01 0.17081000000000E+02 0.73466322081301E+03
0.20000000000000E+01 0.17581000000000E+02 0.41679461726015E+03
0.25000000000000E+01 0.18081000000000E+02 0.26494653021643E+03
0.30000000000000E+01 0.18581000000000E+02 0.18100516110898E+03
0.35000000000000E+01 0.19081000000000E+02 0.12995147935338E+03
0.40000000000000E+01 0.19581000000000E+02 0.96731108494531E+02
0.45000000000000E+01 0.20081000000000E+02 0.73999421632094E+02
0.50000000000000E+01 0.20581000000000E+02 0.57827161794622E+02
0.55000000000000E+01 0.21081000000000E+02 0.45958979621419E+02
0.60000000000000E+01 0.21581000000000E+02 0.37026331222198E+02
0.65000000000000E+01 0.22081000000000E+02 0.30160502017618E+02
0.70000000000000E+01 0.22581000000000E+02 0.24789095926017E+02
0.75000000000000E+01 0.23081000000000E+02 0.20522930455235E+02
0.80000000000000E+01 0.23581000000000E+02 0.17090205252427E+02
0.85000000000000E+01 0.24081000000000E+02 0.14296652919439E+02
0.90000000000000E+01 0.24581000000000E+02 0.12000589582605E+02
0.95000000000000E+01 0.25081000000000E+02 0.10096828832051E+02
0.10000000000000E+02 0.25581000000000E+02 0.85060394917292E+01
0.10500000000000E+02 0.26081000000000E+02 0.71675424166177E+01
0.11000000000000E+02 0.26581000000000E+02 0.60343347797031E+01
0.11500000000000E+02 0.27081000000000E+02 0.50695896958425E+01
0.12000000000000E+02 0.27581000000000E+02 0.42441528216406E+01
0.12500000000000E+02 0.28081000000000E+02 0.35347250131562E+01
0.13000000000000E+02 0.28581000000000E+02 0.29225249370712E+01
0.13500000000000E+02 0.29081000000000E+02 0.23922925408105E+01
0.14000000000000E+02 0.29581000000000E+02 0.19315379602183E+01
0.14500000000000E+02 0.30081000000000E+02 0.15299694126515E+01
0.15000000000000E+02 0.30581000000000E+02 0.11790531526750E+01
0.15500000000000E+02 0.31081000000000E+02 0.87167193093684E+00
0.16000000000000E+02 0.31581000000000E+02 0.60185766809761E+00
0.16500000000000E+02 0.32081000000000E+02 0.36458057085948E+00
0.17000000000000E+02 0.32581000000000E+02 0.15558155039561E+00
0.17500000000000E+02 0.33081000000000E+02 -0.28761864760483E-01
0.18000000000000E+02 0.33581000000000E+02 -0.19154350841845E+00
0.18500000000000E+02 0.34081000000000E+02 -0.33541605982763E+00
0.19000000000000E+02 0.34581000000000E+02 -0.46266232572041E+00
0.19500000000000E+02 0.35081000000000E+02 -0.57525363455284E+00
0.20000000000000E+02 0.35581000000000E+02 -0.67489791657729E+00
0.20500000000000E+02 0.36081000000000E+02 -0.76307948221383E+00
0.21000000000000E+02 0.36581000000000E+02 -0.84109208232028E+00
0.21500000000000E+02 0.37081000000000E+02 -0.91006650394616E+00
0.22000000000000E+02 0.37581000000000E+02 -0.97099369955315E+00
0.22500000000000E+02 0.38081000000000E+02 -0.10247442484870E+01
Time Now = 474.6183 Delta time = 0.0033 after RawPhse
Time Now = 474.6199 Delta time = 0.0015 begin parallel section
Time Now = 474.6203 Delta time = 0.0005 computed myInten
Time Now = 474.6204 Delta time = 0.0000 computed phases
ADL ICSum iLV 1 PhiE 0.00 ThetaN 0.00 PhiN 0.00 Mu0 0
45
Test2Re 0.50000000E+00 0.57759029E+04
Test2Re 0.10000000E+01 0.16711987E+04
Test2Re 0.15000000E+01 0.79066573E+03
Test2Re 0.20000000E+01 0.46605988E+03
Test2Re 0.25000000E+01 0.30899486E+03
Test2Re 0.30000000E+01 0.22240206E+03
Test2Re 0.35000000E+01 0.16984947E+03
Test2Re 0.40000000E+01 0.13607163E+03
Test2Re 0.45000000E+01 0.11341164E+03
Test2Re 0.50000000E+01 0.97825541E+02
Test2Re 0.55000000E+01 0.86970775E+02
Test2Re 0.60000000E+01 0.79432976E+02
Test2Re 0.65000000E+01 0.74317494E+02
Test2Re 0.70000000E+01 0.71043501E+02
Test2Re 0.75000000E+01 0.69223730E+02
Test2Re 0.80000000E+01 0.68591682E+02
Test2Re 0.85000000E+01 0.68961991E+02
Test2Re 0.90000000E+01 0.70207534E+02
Test2Re 0.95000000E+01 0.72230020E+02
Test2Re 0.10000000E+02 0.74944696E+02
Test2Re 0.10500000E+02 0.78281371E+02
Test2Re 0.11000000E+02 0.82154939E+02
Test2Re 0.11500000E+02 0.86460372E+02
Test2Re 0.12000000E+02 0.91072767E+02
Test2Re 0.12500000E+02 0.95816337E+02
Test2Re 0.13000000E+02 0.10048032E+03
Test2Re 0.13500000E+02 0.10481539E+03
Test2Re 0.14000000E+02 0.10853868E+03
Test2Re 0.14500000E+02 0.11137570E+03
Test2Re 0.15000000E+02 0.11307608E+03
Test2Re 0.15500000E+02 0.11346571E+03
Test2Re 0.16000000E+02 0.11246567E+03
Test2Re 0.16500000E+02 0.11011053E+03
Test2Re 0.17000000E+02 0.10653972E+03
Test2Re 0.17500000E+02 0.10196889E+03
Test2Re 0.18000000E+02 0.96657578E+02
Test2Re 0.18500000E+02 0.90868984E+02
Test2Re 0.19000000E+02 0.84844488E+02
Test2Re 0.19500000E+02 0.78785433E+02
Test2Re 0.20000000E+02 0.72842621E+02
Test2Re 0.20500000E+02 0.67134985E+02
Test2Re 0.21000000E+02 0.61691107E+02
Test2Re 0.21500000E+02 0.56696025E+02
Test2Re 0.22000000E+02 0.51604196E+02
Test2Re 0.22500000E+02 0.48498215E+02
ASQ ICSum iLV 1 PhiE 0.00 ThetaN 0.00 PhiN 0.00 Mu0 0
45
Test2Re 0.50000000E+00 0.13509332E+01
Test2Re 0.10000000E+01 0.13706671E+01
Test2Re 0.15000000E+01 0.13974792E+01
Test2Re 0.20000000E+01 0.14310960E+01
Test2Re 0.25000000E+01 0.14712841E+01
Test2Re 0.30000000E+01 0.15178756E+01
Test2Re 0.35000000E+01 0.15707523E+01
Test2Re 0.40000000E+01 0.16298376E+01
Test2Re 0.45000000E+01 0.16950909E+01
Test2Re 0.50000000E+01 0.17664994E+01
Test2Re 0.55000000E+01 0.18440692E+01
Test2Re 0.60000000E+01 0.19278122E+01
Test2Re 0.65000000E+01 0.20177255E+01
Test2Re 0.70000000E+01 0.21137627E+01
Test2Re 0.75000000E+01 0.22158022E+01
Test2Re 0.80000000E+01 0.23236055E+01
Test2Re 0.85000000E+01 0.24367463E+01
Test2Re 0.90000000E+01 0.25545159E+01
Test2Re 0.95000000E+01 0.26758391E+01
Test2Re 0.10000000E+02 0.27991519E+01
Test2Re 0.10500000E+02 0.29222226E+01
Test2Re 0.11000000E+02 0.30420453E+01
Test2Re 0.11500000E+02 0.31547072E+01
Test2Re 0.12000000E+02 0.32552930E+01
Test2Re 0.12500000E+02 0.33379858E+01
Test2Re 0.13000000E+02 0.33963072E+01
Test2Re 0.13500000E+02 0.34235922E+01
Test2Re 0.14000000E+02 0.34138127E+01
Test2Re 0.14500000E+02 0.33624628E+01
Test2Re 0.15000000E+02 0.32676034E+01
Test2Re 0.15500000E+02 0.31304952E+01
Test2Re 0.16000000E+02 0.29558271E+01
Test2Re 0.16500000E+02 0.27512218E+01
Test2Re 0.17000000E+02 0.25262023E+01
Test2Re 0.17500000E+02 0.22908954E+01
Test2Re 0.18000000E+02 0.20547544E+01
Test2Re 0.18500000E+02 0.18256892E+01
Test2Re 0.19000000E+02 0.16095730E+01
Test2Re 0.19500000E+02 0.14102364E+01
Test2Re 0.20000000E+02 0.12296755E+01
Test2Re 0.20500000E+02 0.10684614E+01
Test2Re 0.21000000E+02 0.92612665E+00
Test2Re 0.21500000E+02 0.80154633E+00
Test2Re 0.22000000E+02 0.69321855E+00
Test2Re 0.22500000E+02 0.59948277E+00
Time Now = 474.6250 Delta time = 0.0047 End MFTimeDelay
+ Command FileName
+ 'PlotData' '/global/home/users/rlucchese/Applications/LFyuchen/tests/outdir.lrc_rrl/test38DataFull.dat'
Opening file /global/home/users/rlucchese/Applications/LFyuchen/tests/outdir.lrc_rrl/test38DataFull.dat at position REWIND
+ Command FileName
+ 'PlotData2D' ''
Unsetting FileType PlotData2D
+ Data Record MFTimeDelayAngles
+ 1 0 / 37 0. 180. / 73 0. 360. / 37 0. 180. / 1 0. 0.
+ Command MFTimeDelay
+ '/global/home/users/rlucchese/Applications/LFyuchen/tests/outdir.lrc_rrl/test38SU.idy'
+ '/global/home/users/rlucchese/Applications/LFyuchen/tests/outdir.lrc_rrl/test38PU.idy'
Taking dipole matrix from file /global/home/users/rlucchese/Applications/LFyuchen/tests/outdir.lrc_rrl/test38SU.idy
----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------
Time Now = 474.6430 Delta time = 0.0180 End CnvIdy
Taking dipole matrix from file /global/home/users/rlucchese/Applications/LFyuchen/tests/outdir.lrc_rrl/test38PU.idy
----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------
Time Now = 474.6500 Delta time = 0.0070 End CnvIdy
Found 45 energies :
0.50000000 1.00000000 1.50000000 2.00000000 2.50000000 3.00000000 3.50000000 4.00000000
4.50000000 5.00000000 5.50000000 6.00000000 6.50000000 7.00000000 7.50000000 8.00000000
8.50000000 9.00000000 9.50000000 10.00000000 10.50000000 11.00000000 11.50000000 12.00000000
12.50000000 13.00000000 13.50000000 14.00000000 14.50000000 15.00000000 15.50000000 16.00000000
16.50000000 17.00000000 17.50000000 18.00000000 18.50000000 19.00000000 19.50000000 20.00000000
20.50000000 21.00000000 21.50000000 22.00000000 22.50000000
List of matrix element types found Number = 2
1 Cont Sym SU Targ Sym SG Total Sym SU
2 Cont Sym PU Targ Sym SG Total Sym PU
Keeping 45 energies :
0.50000000 1.00000000 1.50000000 2.00000000 2.50000000 3.00000000 3.50000000 4.00000000
4.50000000 5.00000000 5.50000000 6.00000000 6.50000000 7.00000000 7.50000000 8.00000000
8.50000000 9.00000000 9.50000000 10.00000000 10.50000000 11.00000000 11.50000000 12.00000000
12.50000000 13.00000000 13.50000000 14.00000000 14.50000000 15.00000000 15.50000000 16.00000000
16.50000000 17.00000000 17.50000000 18.00000000 18.50000000 19.00000000 19.50000000 20.00000000
20.50000000 21.00000000 21.50000000 22.00000000 22.50000000
Time Now = 474.6501 Delta time = 0.0001 End SelIdy
----------------------------------------------------------------------
MFTimeDelay - Program to calculate photionization time delays in the molecular frame
----------------------------------------------------------------------
Length/velocity (iLVGet) 1 light polarization (Mu0) 0
Number of Theta Ele points 37 Start 0.00000 End 180.00000
Number of Phi Ele points 73 Start 0.00000 End 360.00000
Number of Theta Field points 37 Start 0.00000 End 180.00000
Number of Phi Field points 1 Start 0.00000 End 0.00000
Output unit One Variable (UMFTimeDelayData) = 61
Output unit Two Variables(UMFTimeDelay2DData) = 0
Print Flag (IPrnFg) = 0
Component of degenerate target to use = 0 (=0 for all)
Label for output
Time Now = 474.6502 Delta time = 0.0001 after simpson weights
Time Now = 474.6503 Delta time = 0.0000 after idy read
Time Now = 474.6503 Delta time = 0.0000 after RawIdyMu allocate
L=0 Time delays from CoulCC
0.50000000000000E+00 0.16081000000000E+02 0.56821226161549E+04
0.10000000000000E+01 0.16581000000000E+02 0.15919757379008E+04
0.15000000000000E+01 0.17081000000000E+02 0.73466322081301E+03
0.20000000000000E+01 0.17581000000000E+02 0.41679461726015E+03
0.25000000000000E+01 0.18081000000000E+02 0.26494653021643E+03
0.30000000000000E+01 0.18581000000000E+02 0.18100516110898E+03
0.35000000000000E+01 0.19081000000000E+02 0.12995147935338E+03
0.40000000000000E+01 0.19581000000000E+02 0.96731108494531E+02
0.45000000000000E+01 0.20081000000000E+02 0.73999421632094E+02
0.50000000000000E+01 0.20581000000000E+02 0.57827161794622E+02
0.55000000000000E+01 0.21081000000000E+02 0.45958979621419E+02
0.60000000000000E+01 0.21581000000000E+02 0.37026331222198E+02
0.65000000000000E+01 0.22081000000000E+02 0.30160502017618E+02
0.70000000000000E+01 0.22581000000000E+02 0.24789095926017E+02
0.75000000000000E+01 0.23081000000000E+02 0.20522930455235E+02
0.80000000000000E+01 0.23581000000000E+02 0.17090205252427E+02
0.85000000000000E+01 0.24081000000000E+02 0.14296652919439E+02
0.90000000000000E+01 0.24581000000000E+02 0.12000589582605E+02
0.95000000000000E+01 0.25081000000000E+02 0.10096828832051E+02
0.10000000000000E+02 0.25581000000000E+02 0.85060394917292E+01
0.10500000000000E+02 0.26081000000000E+02 0.71675424166177E+01
0.11000000000000E+02 0.26581000000000E+02 0.60343347797031E+01
0.11500000000000E+02 0.27081000000000E+02 0.50695896958425E+01
0.12000000000000E+02 0.27581000000000E+02 0.42441528216406E+01
0.12500000000000E+02 0.28081000000000E+02 0.35347250131562E+01
0.13000000000000E+02 0.28581000000000E+02 0.29225249370712E+01
0.13500000000000E+02 0.29081000000000E+02 0.23922925408105E+01
0.14000000000000E+02 0.29581000000000E+02 0.19315379602183E+01
0.14500000000000E+02 0.30081000000000E+02 0.15299694126515E+01
0.15000000000000E+02 0.30581000000000E+02 0.11790531526750E+01
0.15500000000000E+02 0.31081000000000E+02 0.87167193093684E+00
0.16000000000000E+02 0.31581000000000E+02 0.60185766809761E+00
0.16500000000000E+02 0.32081000000000E+02 0.36458057085948E+00
0.17000000000000E+02 0.32581000000000E+02 0.15558155039561E+00
0.17500000000000E+02 0.33081000000000E+02 -0.28761864760483E-01
0.18000000000000E+02 0.33581000000000E+02 -0.19154350841845E+00
0.18500000000000E+02 0.34081000000000E+02 -0.33541605982763E+00
0.19000000000000E+02 0.34581000000000E+02 -0.46266232572041E+00
0.19500000000000E+02 0.35081000000000E+02 -0.57525363455284E+00
0.20000000000000E+02 0.35581000000000E+02 -0.67489791657729E+00
0.20500000000000E+02 0.36081000000000E+02 -0.76307948221383E+00
0.21000000000000E+02 0.36581000000000E+02 -0.84109208232028E+00
0.21500000000000E+02 0.37081000000000E+02 -0.91006650394616E+00
0.22000000000000E+02 0.37581000000000E+02 -0.97099369955315E+00
0.22500000000000E+02 0.38081000000000E+02 -0.10247442484870E+01
Time Now = 474.6531 Delta time = 0.0028 after RawPhse
Time Now = 474.7680 Delta time = 0.1149 begin parallel section
Time Now = 477.2178 Delta time = 2.4498 computed myInten
Time Now = 477.2279 Delta time = 0.0101 computed phases
Time Now = 478.7617 Delta time = 1.5338 Output average over all angles
Field solid angle averaged over 0.20000006E+01
TDL ICSum iLV 1 Mu0 0
45
Test2Re 0.50000000E+00 0.57876690E+04
Test2Re 0.10000000E+01 0.16789812E+04
Test2Re 0.15000000E+01 0.79811560E+03
Test2Re 0.20000000E+01 0.47235265E+03
Test2Re 0.25000000E+01 0.31447600E+03
Test2Re 0.30000000E+01 0.22696892E+03
Test2Re 0.35000000E+01 0.17360554E+03
Test2Re 0.40000000E+01 0.13890030E+03
Test2Re 0.45000000E+01 0.11531384E+03
Test2Re 0.50000000E+01 0.98778289E+02
Test2Re 0.55000000E+01 0.86912102E+02
Test2Re 0.60000000E+01 0.78338635E+02
Test2Re 0.65000000E+01 0.72128987E+02
Test2Re 0.70000000E+01 0.67718030E+02
Test2Re 0.75000000E+01 0.64705794E+02
Test2Re 0.80000000E+01 0.62826378E+02
Test2Re 0.85000000E+01 0.61891380E+02
Test2Re 0.90000000E+01 0.61772504E+02
Test2Re 0.95000000E+01 0.62369590E+02
Test2Re 0.10000000E+02 0.63599475E+02
Test2Re 0.10500000E+02 0.65394061E+02
Test2Re 0.11000000E+02 0.67672490E+02
Test2Re 0.11500000E+02 0.70338513E+02
Test2Re 0.12000000E+02 0.73277224E+02
Test2Re 0.12500000E+02 0.76328711E+02
Test2Re 0.13000000E+02 0.79302919E+02
Test2Re 0.13500000E+02 0.81973536E+02
Test2Re 0.14000000E+02 0.84090373E+02
Test2Re 0.14500000E+02 0.85409066E+02
Test2Re 0.15000000E+02 0.85726761E+02
Test2Re 0.15500000E+02 0.84888720E+02
Test2Re 0.16000000E+02 0.82903031E+02
Test2Re 0.16500000E+02 0.79757862E+02
Test2Re 0.17000000E+02 0.75742245E+02
Test2Re 0.17500000E+02 0.70979116E+02
Test2Re 0.18000000E+02 0.65833037E+02
Test2Re 0.18500000E+02 0.60517357E+02
Test2Re 0.19000000E+02 0.55279715E+02
Test2Re 0.19500000E+02 0.50302743E+02
Test2Re 0.20000000E+02 0.45700522E+02
Test2Re 0.20500000E+02 0.41543678E+02
Test2Re 0.21000000E+02 0.37863603E+02
Test2Re 0.21500000E+02 0.34685482E+02
Test2Re 0.22000000E+02 0.31737912E+02
Test2Re 0.22500000E+02 0.30009419E+02
TSQ ICSum iLV 1 Mu0 0
45
Test2Re 0.50000000E+00 0.53458686E+01
Test2Re 0.10000000E+01 0.53279380E+01
Test2Re 0.15000000E+01 0.53433094E+01
Test2Re 0.20000000E+01 0.53892158E+01
Test2Re 0.25000000E+01 0.54632973E+01
Test2Re 0.30000000E+01 0.55634003E+01
Test2Re 0.35000000E+01 0.56876075E+01
Test2Re 0.40000000E+01 0.58342219E+01
Test2Re 0.45000000E+01 0.60017343E+01
Test2Re 0.50000000E+01 0.61887994E+01
Test2Re 0.55000000E+01 0.63942115E+01
Test2Re 0.60000000E+01 0.66168708E+01
Test2Re 0.65000000E+01 0.68557321E+01
Test2Re 0.70000000E+01 0.71097411E+01
Test2Re 0.75000000E+01 0.73777724E+01
Test2Re 0.80000000E+01 0.76585421E+01
Test2Re 0.85000000E+01 0.79504371E+01
Test2Re 0.90000000E+01 0.82513150E+01
Test2Re 0.95000000E+01 0.85583494E+01
Test2Re 0.10000000E+02 0.88677526E+01
Test2Re 0.10500000E+02 0.91743822E+01
Test2Re 0.11000000E+02 0.94715528E+01
Test2Re 0.11500000E+02 0.97507267E+01
Test2Re 0.12000000E+02 0.10001307E+02
Test2Re 0.12500000E+02 0.10210882E+02
Test2Re 0.13000000E+02 0.10365672E+02
Test2Re 0.13500000E+02 0.10451572E+02
Test2Re 0.14000000E+02 0.10455839E+02
Test2Re 0.14500000E+02 0.10368956E+02
Test2Re 0.15000000E+02 0.10186828E+02
Test2Re 0.15500000E+02 0.99120719E+01
Test2Re 0.16000000E+02 0.95545408E+01
Test2Re 0.16500000E+02 0.91302320E+01
Test2Re 0.17000000E+02 0.86591731E+01
Test2Re 0.17500000E+02 0.81626529E+01
Test2Re 0.18000000E+02 0.76605937E+01
Test2Re 0.18500000E+02 0.71696779E+01
Test2Re 0.19000000E+02 0.67023613E+01
Test2Re 0.19500000E+02 0.62668102E+01
Test2Re 0.20000000E+02 0.58673823E+01
Test2Re 0.20500000E+02 0.55054375E+01
Test2Re 0.21000000E+02 0.51801868E+01
Test2Re 0.21500000E+02 0.48894514E+01
Test2Re 0.22000000E+02 0.46302802E+01
Test2Re 0.22500000E+02 0.43993810E+01
Time Now = 478.8247 Delta time = 0.0629 End MFTimeDelay
+ Command FileName
+ 'PlotData' '/global/home/users/rlucchese/Applications/LFyuchen/tests/outdir.lrc_rrl/LFtest381DFull.dat'
Opening file /global/home/users/rlucchese/Applications/LFyuchen/tests/outdir.lrc_rrl/LFtest381DFull.dat at position REWIND
+ Command FileName
+ 'PlotData2D' '/global/home/users/rlucchese/Applications/LFyuchen/tests/outdir.lrc_rrl/LFtest382DFull.dat'
Opening file /global/home/users/rlucchese/Applications/LFyuchen/tests/outdir.lrc_rrl/LFtest382DFull.dat at position REWIND
+ Data Record LFTimeDelayAngles
+ 1 0 / 37 0. 180. / 73 0. 360. / 37 0. 180. / 73 0. 360.
+ Command LFTimeDelay
+ '/global/home/users/rlucchese/Applications/LFyuchen/tests/outdir.lrc_rrl/test38SU.idy'
+ '/global/home/users/rlucchese/Applications/LFyuchen/tests/outdir.lrc_rrl/test38PU.idy'
Taking dipole matrix from file /global/home/users/rlucchese/Applications/LFyuchen/tests/outdir.lrc_rrl/test38SU.idy
----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------
Time Now = 478.8325 Delta time = 0.0079 End CnvIdy
Taking dipole matrix from file /global/home/users/rlucchese/Applications/LFyuchen/tests/outdir.lrc_rrl/test38PU.idy
----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------
Time Now = 478.8397 Delta time = 0.0072 End CnvIdy
Found 45 energies :
0.50000000 1.00000000 1.50000000 2.00000000 2.50000000 3.00000000 3.50000000 4.00000000
4.50000000 5.00000000 5.50000000 6.00000000 6.50000000 7.00000000 7.50000000 8.00000000
8.50000000 9.00000000 9.50000000 10.00000000 10.50000000 11.00000000 11.50000000 12.00000000
12.50000000 13.00000000 13.50000000 14.00000000 14.50000000 15.00000000 15.50000000 16.00000000
16.50000000 17.00000000 17.50000000 18.00000000 18.50000000 19.00000000 19.50000000 20.00000000
20.50000000 21.00000000 21.50000000 22.00000000 22.50000000
List of matrix element types found Number = 2
1 Cont Sym SU Targ Sym SG Total Sym SU
2 Cont Sym PU Targ Sym SG Total Sym PU
Keeping 45 energies :
0.50000000 1.00000000 1.50000000 2.00000000 2.50000000 3.00000000 3.50000000 4.00000000
4.50000000 5.00000000 5.50000000 6.00000000 6.50000000 7.00000000 7.50000000 8.00000000
8.50000000 9.00000000 9.50000000 10.00000000 10.50000000 11.00000000 11.50000000 12.00000000
12.50000000 13.00000000 13.50000000 14.00000000 14.50000000 15.00000000 15.50000000 16.00000000
16.50000000 17.00000000 17.50000000 18.00000000 18.50000000 19.00000000 19.50000000 20.00000000
20.50000000 21.00000000 21.50000000 22.00000000 22.50000000
Time Now = 478.8399 Delta time = 0.0001 End SelIdy
----------------------------------------------------------------------
LFTimeDelay - Program to calculate photionization time delays in the laboratory frame
----------------------------------------------------------------------
Length/velocity (iLVGet) 1 light polarization (Mu0) 0
Number of Theta Electron points 37 Start 0.00000 End 180.00000
Number of Alpha points 73 Start 0.00000 End 360.00000
Number of Beta points 37 Start 0.00000 End 180.00000
Number of Gamma points 73 Start 0.00000 End 360.00000
Output unit One Variable (UMFTimeDelayData) = 61
Output unit Two Variables(UMFTimeDelay2DData) = 79
Print Flag (IPrnFg) = 0
Component of degenerate target to use = 0 (=0 for all)
Label for output
Time Now = 480.2156 Delta time = 1.3758 after simpson weights
Time Now = 480.2157 Delta time = 0.0001 after idy read
Maximum L in matrix elements 9
Degeneracy of the final ion state 1
Time Now = 480.2157 Delta time = 0.0000 after RawIdyMu allocate
L=0 Time delays from CoulCC
0.50000000000000E+00 0.16081000000000E+02 0.56821226161549E+04
0.10000000000000E+01 0.16581000000000E+02 0.15919757379008E+04
0.15000000000000E+01 0.17081000000000E+02 0.73466322081301E+03
0.20000000000000E+01 0.17581000000000E+02 0.41679461726015E+03
0.25000000000000E+01 0.18081000000000E+02 0.26494653021643E+03
0.30000000000000E+01 0.18581000000000E+02 0.18100516110898E+03
0.35000000000000E+01 0.19081000000000E+02 0.12995147935338E+03
0.40000000000000E+01 0.19581000000000E+02 0.96731108494531E+02
0.45000000000000E+01 0.20081000000000E+02 0.73999421632094E+02
0.50000000000000E+01 0.20581000000000E+02 0.57827161794622E+02
0.55000000000000E+01 0.21081000000000E+02 0.45958979621419E+02
0.60000000000000E+01 0.21581000000000E+02 0.37026331222198E+02
0.65000000000000E+01 0.22081000000000E+02 0.30160502017618E+02
0.70000000000000E+01 0.22581000000000E+02 0.24789095926017E+02
0.75000000000000E+01 0.23081000000000E+02 0.20522930455235E+02
0.80000000000000E+01 0.23581000000000E+02 0.17090205252427E+02
0.85000000000000E+01 0.24081000000000E+02 0.14296652919439E+02
0.90000000000000E+01 0.24581000000000E+02 0.12000589582605E+02
0.95000000000000E+01 0.25081000000000E+02 0.10096828832051E+02
0.10000000000000E+02 0.25581000000000E+02 0.85060394917292E+01
0.10500000000000E+02 0.26081000000000E+02 0.71675424166177E+01
0.11000000000000E+02 0.26581000000000E+02 0.60343347797031E+01
0.11500000000000E+02 0.27081000000000E+02 0.50695896958425E+01
0.12000000000000E+02 0.27581000000000E+02 0.42441528216406E+01
0.12500000000000E+02 0.28081000000000E+02 0.35347250131562E+01
0.13000000000000E+02 0.28581000000000E+02 0.29225249370712E+01
0.13500000000000E+02 0.29081000000000E+02 0.23922925408105E+01
0.14000000000000E+02 0.29581000000000E+02 0.19315379602183E+01
0.14500000000000E+02 0.30081000000000E+02 0.15299694126515E+01
0.15000000000000E+02 0.30581000000000E+02 0.11790531526750E+01
0.15500000000000E+02 0.31081000000000E+02 0.87167193093684E+00
0.16000000000000E+02 0.31581000000000E+02 0.60185766809761E+00
0.16500000000000E+02 0.32081000000000E+02 0.36458057085948E+00
0.17000000000000E+02 0.32581000000000E+02 0.15558155039561E+00
0.17500000000000E+02 0.33081000000000E+02 -0.28761864760483E-01
0.18000000000000E+02 0.33581000000000E+02 -0.19154350841845E+00
0.18500000000000E+02 0.34081000000000E+02 -0.33541605982763E+00
0.19000000000000E+02 0.34581000000000E+02 -0.46266232572041E+00
0.19500000000000E+02 0.35081000000000E+02 -0.57525363455284E+00
0.20000000000000E+02 0.35581000000000E+02 -0.67489791657729E+00
0.20500000000000E+02 0.36081000000000E+02 -0.76307948221383E+00
0.21000000000000E+02 0.36581000000000E+02 -0.84109208232028E+00
0.21500000000000E+02 0.37081000000000E+02 -0.91006650394616E+00
0.22000000000000E+02 0.37581000000000E+02 -0.97099369955315E+00
0.22500000000000E+02 0.38081000000000E+02 -0.10247442484870E+01
Time Now = 480.2191 Delta time = 0.0033 after RawPhse
Time Now = 480.2191 Delta time = 0.0000 after LMPI_findDistT
Time Now = 480.2191 Delta time = 0.0000 begin parallel section
Time Now = 495.4620 Delta time = 15.2429 after YLMEle and DMuMu0Field
Time Now = 646.0055 Delta time = 150.5435 computed myInten
Time Now = 646.7608 Delta time = 0.7553 computed phases
Time Now = 758.5193 Delta time = 111.7585 Output average over all angles
Field solid angle averaged over 0.12566375E+02
Ave DLY ICSum iLV 1 Mu0 0
45
Test2Re 0.50000000E+00 0.57876625E+04
Test2Re 0.10000000E+01 0.16789874E+04
Test2Re 0.15000000E+01 0.79810628E+03
Test2Re 0.20000000E+01 0.47236146E+03
Test2Re 0.25000000E+01 0.31447393E+03
Test2Re 0.30000000E+01 0.22696284E+03
Test2Re 0.35000000E+01 0.17361496E+03
Test2Re 0.40000000E+01 0.13888557E+03
Test2Re 0.45000000E+01 0.11533118E+03
Test2Re 0.50000000E+01 0.98766042E+02
Test2Re 0.55000000E+01 0.86917280E+02
Test2Re 0.60000000E+01 0.78336057E+02
Test2Re 0.65000000E+01 0.72129312E+02
Test2Re 0.70000000E+01 0.67717278E+02
Test2Re 0.75000000E+01 0.64705288E+02
Test2Re 0.80000000E+01 0.62825694E+02
Test2Re 0.85000000E+01 0.61890654E+02
Test2Re 0.90000000E+01 0.61771684E+02
Test2Re 0.95000000E+01 0.62368683E+02
Test2Re 0.10000000E+02 0.63598465E+02
Test2Re 0.10500000E+02 0.65392941E+02
Test2Re 0.11000000E+02 0.67671250E+02
Test2Re 0.11500000E+02 0.70337145E+02
Test2Re 0.12000000E+02 0.73275720E+02
Test2Re 0.12500000E+02 0.76327075E+02
Test2Re 0.13000000E+02 0.79301121E+02
Test2Re 0.13500000E+02 0.81971659E+02
Test2Re 0.14000000E+02 0.84088180E+02
Test2Re 0.14500000E+02 0.85407275E+02
Test2Re 0.15000000E+02 0.85723498E+02
Test2Re 0.15500000E+02 0.84888755E+02
Test2Re 0.16000000E+02 0.82895627E+02
Test2Re 0.16500000E+02 0.79763386E+02
Test2Re 0.17000000E+02 0.75730140E+02
Test2Re 0.17500000E+02 0.70987576E+02
Test2Re 0.18000000E+02 0.65828760E+02
Test2Re 0.18500000E+02 0.60510291E+02
Test2Re 0.19000000E+02 0.55284460E+02
Test2Re 0.19500000E+02 0.50295071E+02
Test2Re 0.20000000E+02 0.45700575E+02
Test2Re 0.20500000E+02 0.41545822E+02
Test2Re 0.21000000E+02 0.37853508E+02
Test2Re 0.21500000E+02 0.34690935E+02
Test2Re 0.22000000E+02 0.31734133E+02
Test2Re 0.22500000E+02 0.30007972E+02
Ave Int ICSum iLV 1 Mu0 0
45
Test2Re 0.50000000E+00 0.53459072E+01
Test2Re 0.10000000E+01 0.53279821E+01
Test2Re 0.15000000E+01 0.53433553E+01
Test2Re 0.20000000E+01 0.53892612E+01
Test2Re 0.25000000E+01 0.54633402E+01
Test2Re 0.30000000E+01 0.55634391E+01
Test2Re 0.35000000E+01 0.56876407E+01
Test2Re 0.40000000E+01 0.58342481E+01
Test2Re 0.45000000E+01 0.60017521E+01
Test2Re 0.50000000E+01 0.61888074E+01
Test2Re 0.55000000E+01 0.63942083E+01
Test2Re 0.60000000E+01 0.66168550E+01
Test2Re 0.65000000E+01 0.68557022E+01
Test2Re 0.70000000E+01 0.71096957E+01
Test2Re 0.75000000E+01 0.73777099E+01
Test2Re 0.80000000E+01 0.76584610E+01
Test2Re 0.85000000E+01 0.79503358E+01
Test2Re 0.90000000E+01 0.82511921E+01
Test2Re 0.95000000E+01 0.85582033E+01
Test2Re 0.10000000E+02 0.88675821E+01
Test2Re 0.10500000E+02 0.91741864E+01
Test2Re 0.11000000E+02 0.94713309E+01
Test2Re 0.11500000E+02 0.97504786E+01
Test2Re 0.12000000E+02 0.10001034E+02
Test2Re 0.12500000E+02 0.10210584E+02
Test2Re 0.13000000E+02 0.10365353E+02
Test2Re 0.13500000E+02 0.10451235E+02
Test2Re 0.14000000E+02 0.10455491E+02
Test2Re 0.14500000E+02 0.10368602E+02
Test2Re 0.15000000E+02 0.10186474E+02
Test2Re 0.15500000E+02 0.99117269E+01
Test2Re 0.16000000E+02 0.95542111E+01
Test2Re 0.16500000E+02 0.91299239E+01
Test2Re 0.17000000E+02 0.86588915E+01
Test2Re 0.17500000E+02 0.81624011E+01
Test2Re 0.18000000E+02 0.76603736E+01
Test2Re 0.18500000E+02 0.71694900E+01
Test2Re 0.19000000E+02 0.67022047E+01
Test2Re 0.19500000E+02 0.62666834E+01
Test2Re 0.20000000E+02 0.58672830E+01
Test2Re 0.20500000E+02 0.55053633E+01
Test2Re 0.21000000E+02 0.51801350E+01
Test2Re 0.21500000E+02 0.48894195E+01
Test2Re 0.22000000E+02 0.46302657E+01
Test2Re 0.22500000E+02 0.43993816E+01
Time Now = 761.1998 Delta time = 2.6805 End LFTimeDelay
+ Command FileName
+ 'PlotData' '/global/home/users/rlucchese/Applications/LFyuchen/tests/outdir.lrc_rrl/LFtest381DFW25.dat'
Opening file /global/home/users/rlucchese/Applications/LFyuchen/tests/outdir.lrc_rrl/LFtest381DFW25.dat at position REWIND
+ Command FileName
+ 'PlotData2D' '/global/home/users/rlucchese/Applications/LFyuchen/tests/outdir.lrc_rrl/LFtest382DFW25.dat'
Opening file /global/home/users/rlucchese/Applications/LFyuchen/tests/outdir.lrc_rrl/LFtest382DFW25.dat at position REWIND
+ Data Record LFTimeDelayAngles
+ 1 0 / 37 0. 25. / 73 0. 360. / 37 0. 180. / 73 0. 360.
+ Command LFTimeDelay
+ '/global/home/users/rlucchese/Applications/LFyuchen/tests/outdir.lrc_rrl/test38SU.idy'
+ '/global/home/users/rlucchese/Applications/LFyuchen/tests/outdir.lrc_rrl/test38PU.idy'
Taking dipole matrix from file /global/home/users/rlucchese/Applications/LFyuchen/tests/outdir.lrc_rrl/test38SU.idy
----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------
Time Now = 761.2186 Delta time = 0.0188 End CnvIdy
Taking dipole matrix from file /global/home/users/rlucchese/Applications/LFyuchen/tests/outdir.lrc_rrl/test38PU.idy
----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------
Time Now = 761.2257 Delta time = 0.0071 End CnvIdy
Found 45 energies :
0.50000000 1.00000000 1.50000000 2.00000000 2.50000000 3.00000000 3.50000000 4.00000000
4.50000000 5.00000000 5.50000000 6.00000000 6.50000000 7.00000000 7.50000000 8.00000000
8.50000000 9.00000000 9.50000000 10.00000000 10.50000000 11.00000000 11.50000000 12.00000000
12.50000000 13.00000000 13.50000000 14.00000000 14.50000000 15.00000000 15.50000000 16.00000000
16.50000000 17.00000000 17.50000000 18.00000000 18.50000000 19.00000000 19.50000000 20.00000000
20.50000000 21.00000000 21.50000000 22.00000000 22.50000000
List of matrix element types found Number = 2
1 Cont Sym SU Targ Sym SG Total Sym SU
2 Cont Sym PU Targ Sym SG Total Sym PU
Keeping 45 energies :
0.50000000 1.00000000 1.50000000 2.00000000 2.50000000 3.00000000 3.50000000 4.00000000
4.50000000 5.00000000 5.50000000 6.00000000 6.50000000 7.00000000 7.50000000 8.00000000
8.50000000 9.00000000 9.50000000 10.00000000 10.50000000 11.00000000 11.50000000 12.00000000
12.50000000 13.00000000 13.50000000 14.00000000 14.50000000 15.00000000 15.50000000 16.00000000
16.50000000 17.00000000 17.50000000 18.00000000 18.50000000 19.00000000 19.50000000 20.00000000
20.50000000 21.00000000 21.50000000 22.00000000 22.50000000
Time Now = 761.2259 Delta time = 0.0002 End SelIdy
----------------------------------------------------------------------
LFTimeDelay - Program to calculate photionization time delays in the laboratory frame
----------------------------------------------------------------------
Length/velocity (iLVGet) 1 light polarization (Mu0) 0
Number of Theta Electron points 37 Start 0.00000 End 25.00000
Number of Alpha points 73 Start 0.00000 End 360.00000
Number of Beta points 37 Start 0.00000 End 180.00000
Number of Gamma points 73 Start 0.00000 End 360.00000
Output unit One Variable (UMFTimeDelayData) = 61
Output unit Two Variables(UMFTimeDelay2DData) = 79
Print Flag (IPrnFg) = 0
Component of degenerate target to use = 0 (=0 for all)
Label for output
Time Now = 762.6012 Delta time = 1.3753 after simpson weights
Time Now = 762.6013 Delta time = 0.0001 after idy read
Maximum L in matrix elements 9
Degeneracy of the final ion state 1
Time Now = 762.6013 Delta time = 0.0000 after RawIdyMu allocate
L=0 Time delays from CoulCC
0.50000000000000E+00 0.16081000000000E+02 0.56821226161549E+04
0.10000000000000E+01 0.16581000000000E+02 0.15919757379008E+04
0.15000000000000E+01 0.17081000000000E+02 0.73466322081301E+03
0.20000000000000E+01 0.17581000000000E+02 0.41679461726015E+03
0.25000000000000E+01 0.18081000000000E+02 0.26494653021643E+03
0.30000000000000E+01 0.18581000000000E+02 0.18100516110898E+03
0.35000000000000E+01 0.19081000000000E+02 0.12995147935338E+03
0.40000000000000E+01 0.19581000000000E+02 0.96731108494531E+02
0.45000000000000E+01 0.20081000000000E+02 0.73999421632094E+02
0.50000000000000E+01 0.20581000000000E+02 0.57827161794622E+02
0.55000000000000E+01 0.21081000000000E+02 0.45958979621419E+02
0.60000000000000E+01 0.21581000000000E+02 0.37026331222198E+02
0.65000000000000E+01 0.22081000000000E+02 0.30160502017618E+02
0.70000000000000E+01 0.22581000000000E+02 0.24789095926017E+02
0.75000000000000E+01 0.23081000000000E+02 0.20522930455235E+02
0.80000000000000E+01 0.23581000000000E+02 0.17090205252427E+02
0.85000000000000E+01 0.24081000000000E+02 0.14296652919439E+02
0.90000000000000E+01 0.24581000000000E+02 0.12000589582605E+02
0.95000000000000E+01 0.25081000000000E+02 0.10096828832051E+02
0.10000000000000E+02 0.25581000000000E+02 0.85060394917292E+01
0.10500000000000E+02 0.26081000000000E+02 0.71675424166177E+01
0.11000000000000E+02 0.26581000000000E+02 0.60343347797031E+01
0.11500000000000E+02 0.27081000000000E+02 0.50695896958425E+01
0.12000000000000E+02 0.27581000000000E+02 0.42441528216406E+01
0.12500000000000E+02 0.28081000000000E+02 0.35347250131562E+01
0.13000000000000E+02 0.28581000000000E+02 0.29225249370712E+01
0.13500000000000E+02 0.29081000000000E+02 0.23922925408105E+01
0.14000000000000E+02 0.29581000000000E+02 0.19315379602183E+01
0.14500000000000E+02 0.30081000000000E+02 0.15299694126515E+01
0.15000000000000E+02 0.30581000000000E+02 0.11790531526750E+01
0.15500000000000E+02 0.31081000000000E+02 0.87167193093684E+00
0.16000000000000E+02 0.31581000000000E+02 0.60185766809761E+00
0.16500000000000E+02 0.32081000000000E+02 0.36458057085948E+00
0.17000000000000E+02 0.32581000000000E+02 0.15558155039561E+00
0.17500000000000E+02 0.33081000000000E+02 -0.28761864760483E-01
0.18000000000000E+02 0.33581000000000E+02 -0.19154350841845E+00
0.18500000000000E+02 0.34081000000000E+02 -0.33541605982763E+00
0.19000000000000E+02 0.34581000000000E+02 -0.46266232572041E+00
0.19500000000000E+02 0.35081000000000E+02 -0.57525363455284E+00
0.20000000000000E+02 0.35581000000000E+02 -0.67489791657729E+00
0.20500000000000E+02 0.36081000000000E+02 -0.76307948221383E+00
0.21000000000000E+02 0.36581000000000E+02 -0.84109208232028E+00
0.21500000000000E+02 0.37081000000000E+02 -0.91006650394616E+00
0.22000000000000E+02 0.37581000000000E+02 -0.97099369955315E+00
0.22500000000000E+02 0.38081000000000E+02 -0.10247442484870E+01
Time Now = 762.6046 Delta time = 0.0033 after RawPhse
Time Now = 762.6046 Delta time = 0.0000 after LMPI_findDistT
Time Now = 762.6046 Delta time = 0.0000 begin parallel section
Time Now = 777.8584 Delta time = 15.2538 after YLMEle and DMuMu0Field
Time Now = 928.6246 Delta time = 150.7662 computed myInten
Time Now = 929.3812 Delta time = 0.7566 computed phases
Time Now = 1040.9197 Delta time = 111.5386 Output average over all angles
Field solid angle averaged over 0.12566375E+02
Ave DLY ICSum iLV 1 Mu0 0
45
Test2Re 0.50000000E+00 0.57584064E+04
Test2Re 0.10000000E+01 0.16514974E+04
Test2Re 0.15000000E+01 0.77275396E+03
Test2Re 0.20000000E+01 0.44772993E+03
Test2Re 0.25000000E+01 0.29069200E+03
Test2Re 0.30000000E+01 0.20394750E+03
Test2Re 0.35000000E+01 0.15125491E+03
Test2Re 0.40000000E+01 0.11733397E+03
Test2Re 0.45000000E+01 0.94504113E+02
Test2Re 0.50000000E+01 0.78715428E+02
Test2Re 0.55000000E+01 0.67607313E+02
Test2Re 0.60000000E+01 0.59754487E+02
Test2Re 0.65000000E+01 0.54251002E+02
Test2Re 0.70000000E+01 0.50507065E+02
Test2Re 0.75000000E+01 0.48126693E+02
Test2Re 0.80000000E+01 0.46836506E+02
Test2Re 0.85000000E+01 0.46446231E+02
Test2Re 0.90000000E+01 0.46823442E+02
Test2Re 0.95000000E+01 0.47866092E+02
Test2Re 0.10000000E+02 0.49488363E+02
Test2Re 0.10500000E+02 0.51617112E+02
Test2Re 0.11000000E+02 0.54169538E+02
Test2Re 0.11500000E+02 0.57044558E+02
Test2Re 0.12000000E+02 0.60121528E+02
Test2Re 0.12500000E+02 0.63238156E+02
Test2Re 0.13000000E+02 0.66197388E+02
Test2Re 0.13500000E+02 0.68771073E+02
Test2Re 0.14000000E+02 0.70706688E+02
Test2Re 0.14500000E+02 0.71759411E+02
Test2Re 0.15000000E+02 0.71734106E+02
Test2Re 0.15500000E+02 0.70477879E+02
Test2Re 0.16000000E+02 0.68025040E+02
Test2Re 0.16500000E+02 0.64371995E+02
Test2Re 0.17000000E+02 0.59819335E+02
Test2Re 0.17500000E+02 0.54560905E+02
Test2Re 0.18000000E+02 0.48986803E+02
Test2Re 0.18500000E+02 0.43234376E+02
Test2Re 0.19000000E+02 0.37743709E+02
Test2Re 0.19500000E+02 0.32575030E+02
Test2Re 0.20000000E+02 0.27931003E+02
Test2Re 0.20500000E+02 0.23839401E+02
Test2Re 0.21000000E+02 0.20343880E+02
Test2Re 0.21500000E+02 0.17470150E+02
Test2Re 0.22000000E+02 0.14887456E+02
Test2Re 0.22500000E+02 0.13582630E+02
Ave Int ICSum iLV 1 Mu0 0
45
Test2Re 0.50000000E+00 0.59870468E+00
Test2Re 0.10000000E+01 0.57626812E+00
Test2Re 0.15000000E+01 0.56089622E+00
Test2Re 0.20000000E+01 0.55083324E+00
Test2Re 0.25000000E+01 0.54524638E+00
Test2Re 0.30000000E+01 0.54358901E+00
Test2Re 0.35000000E+01 0.54545220E+00
Test2Re 0.40000000E+01 0.55050577E+00
Test2Re 0.45000000E+01 0.55846913E+00
Test2Re 0.50000000E+01 0.56909583E+00
Test2Re 0.55000000E+01 0.58216372E+00
Test2Re 0.60000000E+01 0.59746722E+00
Test2Re 0.65000000E+01 0.61480961E+00
Test2Re 0.70000000E+01 0.63399540E+00
Test2Re 0.75000000E+01 0.65482305E+00
Test2Re 0.80000000E+01 0.67707568E+00
Test2Re 0.85000000E+01 0.70050535E+00
Test2Re 0.90000000E+01 0.72481523E+00
Test2Re 0.95000000E+01 0.74964442E+00
Test2Re 0.10000000E+02 0.77454543E+00
Test2Re 0.10500000E+02 0.79895336E+00
Test2Re 0.11000000E+02 0.82216909E+00
Test2Re 0.11500000E+02 0.84334257E+00
Test2Re 0.12000000E+02 0.86146371E+00
Test2Re 0.12500000E+02 0.87539220E+00
Test2Re 0.13000000E+02 0.88391820E+00
Test2Re 0.13500000E+02 0.88586052E+00
Test2Re 0.14000000E+02 0.88023028E+00
Test2Re 0.14500000E+02 0.86639283E+00
Test2Re 0.15000000E+02 0.84424572E+00
Test2Re 0.15500000E+02 0.81431100E+00
Test2Re 0.16000000E+02 0.77773456E+00
Test2Re 0.16500000E+02 0.73616143E+00
Test2Re 0.17000000E+02 0.69150920E+00
Test2Re 0.17500000E+02 0.64572035E+00
Test2Re 0.18000000E+02 0.60052575E+00
Test2Re 0.18500000E+02 0.55730560E+00
Test2Re 0.19000000E+02 0.51701936E+00
Test2Re 0.19500000E+02 0.48023089E+00
Test2Re 0.20000000E+02 0.44716443E+00
Test2Re 0.20500000E+02 0.41779435E+00
Test2Re 0.21000000E+02 0.39192292E+00
Test2Re 0.21500000E+02 0.36925328E+00
Test2Re 0.22000000E+02 0.34944097E+00
Test2Re 0.22500000E+02 0.33213136E+00
Time Now = 1043.4091 Delta time = 2.4894 End LFTimeDelay
Time Now = 1043.4191 Delta time = 0.0100 Finalize