Execution on n0213.lr6
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ePolyScat Version E3
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Authors: R. R. Lucchese, N. Sanna, A. P. P. Natalense, and F. A. Gianturco
https://epolyscat.droppages.com
Please cite the following two papers when reporting results obtained with this program
F. A. Gianturco, R. R. Lucchese, and N. Sanna, J. Chem. Phys. 100, 6464 (1994).
A. P. P. Natalense and R. R. Lucchese, J. Chem. Phys. 111, 5344 (1999).
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Starting at 2022-01-14 17:34:41.628 (GMT -0800)
Using 20 processors
Current git commit sha-1 836b26dfd5ffae0073e0f736b518bccf827345c3
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+ Start of Input Records
#
# input file for test10
#
# electron scattering from N2 molden SCF, search for the pi-g shape resonance
#
LMax 15 # maximum l to be used for wave functions
EMax 50.0 # EMax, maximum asymptotic energy in eV
EngForm # Energy formulas
0 0 # charge, formula type
VCorr 'PZ'
FegeEng 15.6 # Energy correction (in eV) used in the fege potential
ScatContSym 'PG' # Scattering symmetry
DPotEng 2.3 # Energy (in eV) for the local exchange potential
ResSearchEng
1 # nengrb - number of energy step regions
0.25 0.25 # first energy and step (in eV)
6.0 # final ending point, engrb(nengrb+1)
5.44 # eendzi, largest imaginary part
1.088 # estpzi, imaginary energy step
Convert '/global/home/users/rlucchese/Applications/ePolyScat/tests/test10.molden2012' 'molden'
GetBlms
ExpOrb
GetPot
GetDPot
FileName 'PlotData' 'test10.dat' 'REWIND'
Label 'N2 pi-g'
ResSearch
FileName 'AWaveFun' 'test10AWaveFun.dat' 'REWIND'
FileName 'SWaveFun' 'test10SWaveFun.dat' 'REWIND'
ResWvFun 1
FileName 'ViewOrb' 'test10ViewOrb.dat' 'REWIND'
FileName 'ViewOrbGeom' 'test10ViewOrbGeom.dat' 'REWIND'
ViewOrbGrid
0.0 0.0 0.0
0.0 0.0 1.0
1.0 0.0 0.0
-2.5 2.5 0.1
-2.0 2.0 0.1
0.0 0.0 0.1
ViewOrb 'ResWvFun'
FileName 'ViewOrb' 'test10ViewDPot.dat' 'REWIND'
ViewOrb 'DPot'
+ End of input reached
+ Data Record LMax - 15
+ Data Record EMax - 50.0
+ Data Record EngForm - 0 0
+ Data Record VCorr - 'PZ'
+ Data Record FegeEng - 15.6
+ Data Record ScatContSym - 'PG'
+ Data Record DPotEng - 2.3
+ Data Record ResSearchEng
+ 1 / 0.25 0.25 / 6.0 / 5.44 / 1.088
+ Command Convert
+ '/global/home/users/rlucchese/Applications/ePolyScat/tests/test10.molden2012' 'molden'
----------------------------------------------------------------------
MoldenCnv - Molden (from Molpro and OpenMolcas) conversion program
----------------------------------------------------------------------
Expansion center is (in Angstroms) -
0.0000000000 0.0000000000 0.0000000000
Conversion using molden
Changing the conversion factor for Bohr to Angstroms
New Value is 0.5291772090000000
Convert from Angstroms to Bohr radii
Found 110 basis functions
Selecting orbitals
Number of orbitals selected is 7
Selecting 1 1 SymOrb = 1.1 Ene = -15.6842 Spin =Alpha Occup = 2.000000
Selecting 2 2 SymOrb = 1.5 Ene = -15.6806 Spin =Alpha Occup = 2.000000
Selecting 3 3 SymOrb = 2.1 Ene = -1.4752 Spin =Alpha Occup = 2.000000
Selecting 4 4 SymOrb = 2.5 Ene = -0.7786 Spin =Alpha Occup = 2.000000
Selecting 5 5 SymOrb = 3.1 Ene = -0.6350 Spin =Alpha Occup = 2.000000
Selecting 6 6 SymOrb = 1.3 Ene = -0.6161 Spin =Alpha Occup = 2.000000
Selecting 7 7 SymOrb = 1.2 Ene = -0.6161 Spin =Alpha Occup = 2.000000
Atoms found 2 Coordinates in Angstroms
Z = 7 ZS = 7 r = 0.0000000000 0.0000000000 -0.5470000000
Z = 7 ZS = 7 r = 0.0000000000 0.0000000000 0.5470000000
Maximum distance from expansion center is 0.5470000000
+ Command GetBlms
+
----------------------------------------------------------------------
GetPGroup - determine point group from geometry
----------------------------------------------------------------------
Found point group DAh
Reduce angular grid using nthd = 2 nphid = 4
Found point group for abelian subgroup D2h
Time Now = 0.0676 Delta time = 0.0676 End GetPGroup
List of unique axes
N Vector Z R
1 0.00000 0.00000 1.00000 7 0.54700 7 0.54700
List of corresponding x axes
N Vector
1 1.00000 0.00000 0.00000
Computed default value of LMaxA = 11
Determining angular grid in GetAxMax LMax = 15 LMaxA = 11 LMaxAb = 30
MMax = 3 MMaxAbFlag = 2
For axis 1 mvals:
0 1 2 3 4 5 6 7 8 9 10 11 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 6 6 6 6
----------------------------------------------------------------------
SymGen - generate symmetry adapted functions
----------------------------------------------------------------------
Point group is DAh
LMax 15
The dimension of each irreducable representation is
SG ( 1) A2G ( 1) B1G ( 1) B2G ( 1) PG ( 2)
DG ( 2) FG ( 2) GG ( 2) SU ( 1) A2U ( 1)
B1U ( 1) B2U ( 1) PU ( 2) DU ( 2) FU ( 2)
GU ( 2)
Number of symmetry operations in the abelian subgroup (excluding E) = 7
The operations are -
12 22 32 2 3 21 31
Rep Component Sym Num Num Found Eigenvalues of abelian sub-group
SG 1 1 9 1 1 1 1 1 1 1
A2G 1 2 1 1 -1 -1 1 1 -1 -1
B1G 1 3 3 -1 1 -1 1 -1 1 -1
B2G 1 4 3 -1 -1 1 1 -1 -1 1
PG 1 5 8 -1 -1 1 1 -1 -1 1
PG 2 6 8 -1 1 -1 1 -1 1 -1
DG 1 7 9 1 -1 -1 1 1 -1 -1
DG 2 8 9 1 1 1 1 1 1 1
FG 1 9 8 -1 -1 1 1 -1 -1 1
FG 2 10 8 -1 1 -1 1 -1 1 -1
GG 1 11 7 1 -1 -1 1 1 -1 -1
GG 2 12 7 1 1 1 1 1 1 1
SU 1 13 9 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 11 -1 -1 1 -1 1 1 -1
PU 2 18 11 -1 1 -1 -1 1 -1 1
DU 1 19 9 1 -1 -1 -1 -1 1 1
DU 2 20 9 1 1 1 -1 -1 -1 -1
FU 1 21 10 -1 -1 1 -1 1 1 -1
FU 2 22 10 -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 = 0.2766 Delta time = 0.2090 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 30
The dimension of each irreducable representation is
AG ( 1) B1G ( 1) B2G ( 1) B3G ( 1) AU ( 1)
B1U ( 1) B2U ( 1) B3U ( 1)
Abelian axes
1 1.000000 0.000000 0.000000
2 0.000000 1.000000 0.000000
3 0.000000 0.000000 1.000000
Symmetry operation directions
1 0.000000 0.000000 1.000000 ang = 0 1 type = 0 axis = 3
2 0.000000 0.000000 1.000000 ang = 1 2 type = 2 axis = 3
3 1.000000 0.000000 0.000000 ang = 1 2 type = 2 axis = 1
4 0.000000 1.000000 0.000000 ang = 1 2 type = 2 axis = 2
5 0.000000 0.000000 1.000000 ang = 1 2 type = 3 axis = 3
6 0.000000 0.000000 1.000000 ang = 0 1 type = 1 axis = 3
7 1.000000 0.000000 0.000000 ang = 0 1 type = 1 axis = 1
8 0.000000 1.000000 0.000000 ang = 0 1 type = 1 axis = 2
irep = 1 sym =AG 1 eigs = 1 1 1 1 1 1 1 1
irep = 2 sym =B1G 1 eigs = 1 1 -1 -1 1 1 -1 -1
irep = 3 sym =B2G 1 eigs = 1 -1 -1 1 1 -1 -1 1
irep = 4 sym =B3G 1 eigs = 1 -1 1 -1 1 -1 1 -1
irep = 5 sym =AU 1 eigs = 1 1 1 1 -1 -1 -1 -1
irep = 6 sym =B1U 1 eigs = 1 1 -1 -1 -1 -1 1 1
irep = 7 sym =B2U 1 eigs = 1 -1 -1 1 -1 1 1 -1
irep = 8 sym =B3U 1 eigs = 1 -1 1 -1 -1 1 -1 1
Number of symmetry operations in the abelian subgroup (excluding E) = 7
The operations are -
2 3 4 5 6 7 8
Rep Component Sym Num Num Found Eigenvalues of abelian sub-group
AG 1 1 102 1 1 1 1 1 1 1
B1G 1 2 86 1 -1 -1 1 1 -1 -1
B2G 1 3 86 -1 -1 1 1 -1 -1 1
B3G 1 4 86 -1 1 -1 1 -1 1 -1
AU 1 5 75 1 1 1 -1 -1 -1 -1
B1U 1 6 90 1 -1 -1 -1 -1 1 1
B2U 1 7 86 -1 -1 1 -1 1 1 -1
B3U 1 8 86 -1 1 -1 -1 1 -1 1
Time Now = 0.2802 Delta time = 0.0036 End SymGen
+ Command ExpOrb
+
In GetRMax, RMaxEps = 0.10000000E-05 RMax = 9.6359860816 Angs
----------------------------------------------------------------------
GenGrid - Generate Radial Grid
----------------------------------------------------------------------
HFacGauss 10.00000
HFacWave 10.00000
GridFac 1
MinExpFac 300.00000
Maximum R in the grid (RMax) = 9.63599 Angs
Factors to determine step sizes in the various regions:
In regions controlled by Gaussians (HFacGauss) = 10.0
In regions controlled by the wave length (HFacWave) = 10.0
Factor used to control the minimum exponent at each center (MinExpFac) = 300.0
Maximum asymptotic kinetic energy (EMAx) = 50.00000 eV
Maximum step size (MaxStep) = 9.63599 Angs
Factor to increase grid by (GridFac) = 1
1 Center at = 0.00000 Angs Alpha Max = 0.10000E+01
2 Center at = 0.54700 Angs Alpha Max = 0.14700E+05
Generated Grid
irg nin ntot step Angs R end Angs
1 8 8 0.18998E-02 0.01520
2 8 16 0.26749E-02 0.03660
3 8 24 0.43054E-02 0.07104
4 8 32 0.57696E-02 0.11720
5 8 40 0.67259E-02 0.17101
6 8 48 0.68378E-02 0.22571
7 8 56 0.62927E-02 0.27605
8 8 64 0.61050E-02 0.32489
9 8 72 0.67380E-02 0.37879
10 8 80 0.77685E-02 0.44094
11 8 88 0.48305E-02 0.47958
12 8 96 0.30704E-02 0.50415
13 8 104 0.19517E-02 0.51976
14 8 112 0.12406E-02 0.52969
15 8 120 0.78856E-03 0.53599
16 8 128 0.54521E-03 0.54036
17 8 136 0.45672E-03 0.54401
18 8 144 0.37374E-03 0.54700
19 8 152 0.43646E-03 0.55049
20 8 160 0.46530E-03 0.55421
21 8 168 0.57358E-03 0.55880
22 8 176 0.87025E-03 0.56576
23 8 184 0.13836E-02 0.57683
24 8 192 0.21997E-02 0.59443
25 8 200 0.34972E-02 0.62241
26 8 208 0.55601E-02 0.66689
27 8 216 0.88398E-02 0.73761
28 8 224 0.14054E-01 0.85004
29 8 232 0.17629E-01 0.99108
30 8 240 0.20554E-01 1.15551
31 8 248 0.29077E-01 1.38812
32 8 256 0.41231E-01 1.71797
33 8 264 0.46626E-01 2.09097
34 8 272 0.51232E-01 2.50083
35 8 280 0.55135E-01 2.94191
36 8 288 0.58434E-01 3.40939
37 8 296 0.61228E-01 3.89921
38 8 304 0.63602E-01 4.40802
39 8 312 0.65632E-01 4.93308
40 8 320 0.67378E-01 5.47210
41 8 328 0.68888E-01 6.02321
42 8 336 0.70204E-01 6.58485
43 8 344 0.71357E-01 7.15571
44 8 352 0.72374E-01 7.73470
45 8 360 0.73275E-01 8.32090
46 8 368 0.74079E-01 8.91353
47 8 376 0.74798E-01 9.51191
48 8 384 0.15509E-01 9.63599
Time Now = 0.2910 Delta time = 0.0108 End GenGrid
----------------------------------------------------------------------
AngGCt - generate angular functions
----------------------------------------------------------------------
Maximum scattering l (lmax) = 15
Maximum scattering m (mmaxs) = 15
Maximum numerical integration l (lmaxi) = 30
Maximum numerical integration m (mmaxi) = 30
Maximum l to include in the asymptotic region (lmasym) = 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) = 8
Angular regions
1 L = 2 from ( 1) 0.00190 to ( 7) 0.01330
2 L = 4 from ( 8) 0.01520 to ( 15) 0.03392
3 L = 6 from ( 16) 0.03660 to ( 23) 0.06674
4 L = 7 from ( 24) 0.07104 to ( 31) 0.11143
5 L = 9 from ( 32) 0.11720 to ( 39) 0.16428
6 L = 11 from ( 40) 0.17101 to ( 47) 0.21887
7 L = 15 from ( 48) 0.22571 to ( 240) 1.15551
8 L = 11 from ( 241) 1.18459 to ( 384) 9.63599
There are 2 angular regions for computing spherical harmonics
1 lval = 11
2 lval = 15
Maximum number of processors is 47
Last grid points by processor WorkExp = 1.500
Proc id = -1 Last grid point = 1
Proc id = 0 Last grid point = 48
Proc id = 1 Last grid point = 64
Proc id = 2 Last grid point = 80
Proc id = 3 Last grid point = 96
Proc id = 4 Last grid point = 112
Proc id = 5 Last grid point = 128
Proc id = 6 Last grid point = 144
Proc id = 7 Last grid point = 152
Proc id = 8 Last grid point = 168
Proc id = 9 Last grid point = 184
Proc id = 10 Last grid point = 200
Proc id = 11 Last grid point = 216
Proc id = 12 Last grid point = 232
Proc id = 13 Last grid point = 248
Proc id = 14 Last grid point = 272
Proc id = 15 Last grid point = 296
Proc id = 16 Last grid point = 320
Proc id = 17 Last grid point = 344
Proc id = 18 Last grid point = 368
Proc id = 19 Last grid point = 384
Time Now = 0.2939 Delta time = 0.0029 End AngGCt
----------------------------------------------------------------------
RotOrb - Determine rotation of degenerate orbitals
----------------------------------------------------------------------
R of maximum density
1 Orig 1 Eng = -15.684200 SG 1 at max irg = 152 r = 0.55049
2 Orig 2 Eng = -15.680600 SU 1 at max irg = 152 r = 0.55049
3 Orig 3 Eng = -1.475200 SG 1 at max irg = 144 r = 0.54700
4 Orig 4 Eng = -0.778600 SU 1 at max irg = 232 r = 0.99108
5 Orig 5 Eng = -0.635000 SG 1 at max irg = 232 r = 0.99108
6 Orig 6 Eng = -0.616100 PU 1 at max irg = 208 r = 0.66689
7 Orig 7 Eng = -0.616100 PU 2 at max irg = 208 r = 0.66689
Rotation coefficients for orbital 1 grp = 1 SG 1
1 1.0000000000
Rotation coefficients for orbital 2 grp = 2 SU 1
1 1.0000000000
Rotation coefficients for orbital 3 grp = 3 SG 1
1 1.0000000000
Rotation coefficients for orbital 4 grp = 4 SU 1
1 1.0000000000
Rotation coefficients for orbital 5 grp = 5 SG 1
1 1.0000000000
Rotation coefficients for orbital 6 grp = 6 PU 1
1 1.0000000000 2 -0.0000000000
Rotation coefficients for orbital 7 grp = 6 PU 2
1 0.0000000000 2 1.0000000000
Number of orbital groups and degeneracis are 6
1 1 1 1 1 2
Number of orbital groups and number of electrons when fully occupied
6
2 2 2 2 2 4
Time Now = 0.3237 Delta time = 0.0298 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 = 0.98788415
Orbital 2 of SU 1 symmetry normalization integral = 0.99051993
Orbital 3 of SG 1 symmetry normalization integral = 0.99928703
Orbital 4 of SU 1 symmetry normalization integral = 0.99958568
Orbital 5 of SG 1 symmetry normalization integral = 0.99994442
Orbital 6 of PU 1 symmetry normalization integral = 0.99999098
Time Now = 0.4010 Delta time = 0.0773 End ExpOrb
+ Command GetPot
+
----------------------------------------------------------------------
Den - Electron density construction program
----------------------------------------------------------------------
Total density = 14.00000000
Time Now = 0.4033 Delta time = 0.0023 End Den
----------------------------------------------------------------------
StPot - Compute the static potential from the density
----------------------------------------------------------------------
vasymp = 0.14000000E+02 facnorm = 0.10000000E+01
Time Now = 0.4081 Delta time = 0.0048 Electronic part
Time Now = 0.4084 Delta time = 0.0003 End StPot
----------------------------------------------------------------------
vcppol - VCP polarization potential program
----------------------------------------------------------------------
Time Now = 0.4125 Delta time = 0.0041 End VcpPol
+ Command GetDPot
+
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.15600000E+02 eV
Do E = 0.23000000E+01 eV ( 0.84523450E-01 AU)
Time Now = 0.4144 Delta time = 0.0019 End Fege
----------------------------------------------------------------------
DPot - compute diabatic local potential
----------------------------------------------------------------------
Symmetry type of adibatic potential (symtps) =PG
For a linear molueule, use partial waves with m = 1
Positron flag = F
Maximum L to include in the diagonal representation (LMaxA) = 11
Maximum np to to write out (nppx) = 5
Unit for plot data (iuvpot) = 0
General print flag (iprnfg) = 0
Charge at the origin is = 0
Charge = 0
Number of radial regions (nrlast) = 48
Found polarization potential
Found fege potential
Maximum l used in usual function (LMax) = 15
Time Now = 0.4184 Delta time = 0.0040 End DPot
+ Command FileName
+ 'PlotData' 'test10.dat' 'REWIND'
Opening file test10.dat at position REWIND
+ Data Record Label - 'N2 pi-g'
+ Command ResSearch
+
----------------------------------------------------------------------
Resonance - program to find resonances
----------------------------------------------------------------------
iuwavf, unit for adiabatic wave function = 0
iuwavo, unit for spherical wave function = 0
iureng, unit to save energies on = 61
idstop, flag to indicate what calculations to do = 0000
Print flag = 0
Runge Kutta Factor = 4
Resonance search type (ResSearchType) = 0
Symmetry type of adibatic potential (symtps) =PG
Label for pole list on PlotData N2 pi-g
Number of energy regions = 1
Region 1 starts at E = 0.25000000E+00 eV with step size = 0.25000000E+00 eV
End point of last region E = 0.60000000E+01 eV
Largest imaginary part = 0.54400000E+01 eV
Imaginary step size = 0.10880000E+01 eV
Charge on the molecule is 0
vmin = -0.69965714E+02 eV
Time Now = 0.4190 Delta time = 0.0006 Starting docalc
Number of energies (neng) = 24
E (eV) Phase Sum T sum
0.2500000000 0.21136630E-02 0.98114419E-03
0.5000000000 0.10574093E-01 0.12369598E-01
0.7500000000 0.25623023E-01 0.48387085E-01
1.0000000000 0.46591300E-01 0.11911267E+00
1.2500000000 0.73369005E-01 0.23361985E+00
1.5000000000 0.10705590E+00 0.40900446E+00
1.7500000000 0.15046867E+00 0.68299993E+00
2.0000000000 0.20910996E+00 0.11378123E+01
2.2500000000 0.29355225E+00 0.19588470E+01
2.5000000000 0.42541085E+00 0.35921802E+01
2.7500000000 0.65156644E+00 0.70983056E+01
3.0000000000 0.10592425E+01 0.13608014E+02
3.2500000000 0.16502310E+01 0.16679387E+02
3.5000000000 0.21377521E+01 0.11313446E+02
3.7500000000 0.24157839E+01 0.66926615E+01
4.0000000000 0.25722180E+01 0.42505840E+01
4.2500000000 0.26680891E+01 0.29472124E+01
4.5000000000 0.27317277E+01 0.21936367E+01
4.7500000000 0.27766412E+01 0.17238220E+01
5.0000000000 0.28098319E+01 0.14124663E+01
5.2500000000 0.28352291E+01 0.11959186E+01
5.5000000000 0.28551899E+01 0.10394382E+01
5.7500000000 0.28712069E+01 0.92285604E+00
6.0000000000 0.28842700E+01 0.83383702E+00
Special Points
eng = 0.25000 (eV) phase = 0.21136630E-02 tsum = 0.98114419E-03 first
eng = 3.25000 (eV) phase = 0.16502310E+01 tsum = 0.16679387E+02 max T
eng = 6.00000 (eV) phase = 0.28842700E+01 tsum = 0.83383702E+00 last
Min - Max jumps
Time Now = 1.5275 Delta time = 1.1084 Begin resonance Search
The number of initial guesses of roots is 33
Sorted roots on unphysical sheet of open channels
1 0.1716657119514698E+00 -0.1873453394657881E+01 m2 = 0.656E-08 0.489E-08
2 0.2826226512368793E+00 -0.3229938173702509E+01 m2 = -0.257E-02 -0.396E-03
3 0.7559200349257924E+00 -0.2981819244297970E+01 m2 = -0.283E-05 -0.799E-07
4 0.2031210396465023E+01 -0.3279884988052050E+01 m2 = 0.288E-07 0.209E-07
5 0.2789504813412162E+01 -0.4415751500320369E+01 m2 = 0.873E-05 0.371E-06
6 0.3169283935187146E+01 -0.4072648162321254E+00 m2 = 0.467E-14 0.273E-13
7 0.3589393235841228E+01 -0.4697466754739341E+01 m2 = 0.354E-05 -0.114E-05
8 0.4764713670859578E+01 -0.4888986999325300E+01 m2 = -0.476E-07 -0.855E-07
Selected roots on unphysical sheet of open channels
1 0.3169283935187146E+01 -0.4072648162321254E+00 m2 = 0.467E-14 0.273E-13
Selected roots for comparison
SelcRoots 1 3.169284 -0.407265 eV
Time Now = 4.8621 Delta time = 3.3346 End Resonance
+ Command FileName
+ 'AWaveFun' 'test10AWaveFun.dat' 'REWIND'
Opening file test10AWaveFun.dat at position REWIND
+ Command FileName
+ 'SWaveFun' 'test10SWaveFun.dat' 'REWIND'
Opening file test10SWaveFun.dat at position REWIND
+ Command ResWvFun
+ 1
----------------------------------------------------------------------
Resonance - program to find resonances
----------------------------------------------------------------------
iuwavf, unit for adiabatic wave function = 63
iuwavo, unit for spherical wave function = 62
iureng, unit to save energies on = 0
idstop, flag to indicate what calculations to do = 1000
Print flag = 0
Runge Kutta Factor = 4
Resonance search type (ResSearchType) = 0
Symmetry type of adibatic potential (symtps) =PG
Charge on the molecule is 0
vmin = -0.69965714E+02 eV
Time Now = 4.8627 Delta time = 0.0006 Starting docalc
Writing out wave function to iuwavf = 63 iuwavo = 62
Wave Function Energy = 3.16928394 -0.40726482 eV
T matrix eigenvalue ( 1) = 0.17717550E+14 0.25336390E+13
det = 0.4672476835628489E-14 0.2729616965729118E-13
b,e,d 1 0.3169283935187146E+01 -0.4072648162321254E+00 0.467E-14 0.273E-13
b,e,drp 1 0.3169283935187146E+01 -0.4072648162321254E+00 0.277E-13 0.140E+01
b,k,lnd 1 0.4836277479247056E+00 -0.3094675103338647E-01 -0.312E+02 0.140E+01
b,e,lnd 1 0.3169283935187146E+01 -0.4072648162321254E+00 -0.312E+02 0.140E+01
b,e2,lnd 1 0.9878496031294736E+01 -0.2581475678902841E+01 -0.312E+02 0.140E+01
b,e3,lnd 1 0.3025641455781631E+02 -0.1220459326905813E+02 -0.312E+02 0.140E+01
Time Now = 4.9790 Delta time = 0.1162 End Resonance
+ Command FileName
+ 'ViewOrb' 'test10ViewOrb.dat' 'REWIND'
Opening file test10ViewOrb.dat at position REWIND
+ Command FileName
+ 'ViewOrbGeom' 'test10ViewOrbGeom.dat' 'REWIND'
Opening file test10ViewOrbGeom.dat at position REWIND
+ Data Record ViewOrbGrid
+ 0.0 0.0 0.0 / 0.0 0.0 1.0 / 1.0 0.0 0.0 / -2.5 2.5 0.1 / -2.0 2.0 0.1 / 0.0 0.0 0.1
+ Command ViewOrb
+ 'ResWvFun'
----------------------------------------------------------------------
vieworb - Orbital viewing program
----------------------------------------------------------------------
Unit for output of orbitals on cartesian grid (iuvorb) = 64
Unit for output of flux on cartesian grid (iujorb) = 0
Unit for output of geometry information (iugeom) = 66
Using label -N2 pi-g
Output will be in cartesian coordinates
Origin of coordinate system in angstroms
0.000000 0.000000 0.000000
Directional vectors as inputed
1 0.000000 0.000000 1.000000
2 1.000000 0.000000 0.000000
Directional vectors as computed
1 0.000000 0.000000 1.000000
2 1.000000 0.000000 0.000000
3 0.000000 1.000000 0.000000
In direction 1
(in Angstroms) cmin = -2.500000 cmax = 2.500000 cstep = 0.100000
In direction 2
(in Angstroms) cmin = -2.000000 cmax = 2.000000 cstep = 0.100000
In direction 3
(in Angstroms) cmin = 0.000000 cmax = 0.000000 cstep = 0.100000
Use -1 orbitals
Time Now = 4.9849 Delta time = 0.0059 End ViewOrb
+ Command FileName
+ 'ViewOrb' 'test10ViewDPot.dat' 'REWIND'
Opening file test10ViewDPot.dat at position REWIND
+ Command ViewOrb
+ 'DPot'
----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Off set energy for computing fege eta (ecor) = 0.15600000E+02 eV
Do E = 0.23000000E+01 eV ( 0.84523450E-01 AU)
Time Now = 4.9882 Delta time = 0.0033 End Fege
----------------------------------------------------------------------
vieworb - Orbital viewing program
----------------------------------------------------------------------
Unit for output of orbitals on cartesian grid (iuvorb) = 64
Unit for output of flux on cartesian grid (iujorb) = 0
Unit for output of geometry information (iugeom) = 66
Using label -N2 pi-g
Output will be in cartesian coordinates
Origin of coordinate system in angstroms
0.000000 0.000000 0.000000
Directional vectors as inputed
1 0.000000 0.000000 1.000000
2 1.000000 0.000000 0.000000
Directional vectors as computed
1 0.000000 0.000000 1.000000
2 1.000000 0.000000 0.000000
3 0.000000 1.000000 0.000000
In direction 1
(in Angstroms) cmin = -2.500000 cmax = 2.500000 cstep = 0.100000
In direction 2
(in Angstroms) cmin = -2.000000 cmax = 2.000000 cstep = 0.100000
In direction 3
(in Angstroms) cmin = 0.000000 cmax = 0.000000 cstep = 0.100000
Use -2 orbitals
Found polarization potential
Found fege potential
Time Now = 5.0029 Delta time = 0.0147 End ViewOrb
Time Now = 5.0031 Delta time = 0.0002 Finalize