/scratch2/people/lucchese/polyangd/tests/test05.job
test05 - sf6, G90 output, polarization potential
Thu Jan 25 15:43:44 CST 2001
0.065u 0.057s 0:00.21 52.3% 0+0k 8+0io 0pf+0w
**********************************************************************
SetUp - set up command scripts
**********************************************************************
wrkdir = tst154812
Moving to /scratch2/lucchese/tst154812
**********************************************************************
AddData - add data to data file
**********************************************************************
----------------------------------------------------------------------
adt - Add data to data file
----------------------------------------------------------------------
PtGrp 'Oh' # point group to use
DoSym 'yes' # compute the blms
LMax 15 # maximum l to be used for wave functions
LMaxI 40 # maximum l value used to determine numerical angular grids
LMaxA 12 # maximum l included at large r
LMax2 30 # maximum l to be used for potentials
PrintFlag 0 # no extra printing
MMax -1 # maximum m to use (-1 means use LMax)
MMaxI -1 # maximum m to use in angular integrations (-1 means us LMaxI)
ECenter 0.0 0.0 0.0 # center for exapnding about
RMax 14.0 # maximum R in inner grid
EMax 50.0 # EMax, maximum asymptotic energy in eV
EngForm # Energy formulas
0 0
End
PCutRd 1.0e-8 # cutoff factor used in the radial grids
VCorr 'PZ'
AsyPol
0.25 # SwitchD, distance where switching function is down to 0.1
7 # nterm, number of terms needed to define asymptotic potential
1 # center for polarization term 1 is for C atom
1 # ittyp type of polarization term, = 1 for spherically symmetric
# = 2 for reading in the full tensor
16.198 # value of the spherical polarizability
2 # center for polarization term 1 is for C atom
1 # ittyp type of polarization term, = 1 for spherically symmetric
# = 2 for reading in the full tensor
4.656 # value of the spherical polarizability
3 # center for polarization term 1 is for C atom
1 # ittyp type of polarization term, = 1 for spherically symmetric
# = 2 for reading in the full tensor
4.656 # value of the spherical polarizability
4 # center for polarization term 1 is for C atom
1 # ittyp type of polarization term, = 1 for spherically symmetric
# = 2 for reading in the full tensor
4.656 # value of the spherical polarizability
5 # center for polarization term 1 is for C atom
1 # ittyp type of polarization term, = 1 for spherically symmetric
# = 2 for reading in the full tensor
4.656 # value of the spherical polarizability
6 # center for polarization term 1 is for C atom
1 # ittyp type of polarization term, = 1 for spherically symmetric
# = 2 for reading in the full tensor
4.656 # value of the spherical polarizability
7 # center for polarization term 1 is for C atom
1 # ittyp type of polarization term, = 1 for spherically symmetric
# = 2 for reading in the full tensor
4.656 # value of the spherical polarizability
3 # icrtyp, flag to determine where r match is, 3 for second crossing
# or at nearest approach
0 # ilntyp, flag to determine what matching line is used, 0 - use
# l = 0 radial function as matching function
End
ScatEng 1 1.0 # list of scattering energies
FegeEng 0.488398 # Energy correction used in the fege potential
LMaxK 10 # Maximum l in the K matirx
IterMax 15 # Maximum Number of iterations
GrnType 0 # type of Green function (0 -> K matrix, 1 -> T matrix)
CnvgKMat 1.0e-6 # Convergence of the K matrix
NIntReg 10 # Number of integration regions, number needed is controlled
# by the instability in the integrator
LMaxEx -1 # -1 implies all terms (2*LMax) alternatively one can use just
# LMax to save computer time
**********************************************************************
Convert - Convert file /scratch2/people/lucchese/polyangd/tests/test05.g90
using the g90 conversion program
**********************************************************************
----------------------------------------------------------------------
g90cnv - G90 conversion program
----------------------------------------------------------------------
Begining timer Thu Jan 25 15:43:46 2001
Unit which contains output from g90 (iuin) = 50
Output unit for geometry information (iugeom) = 51
Output unit for orbital information (iuorb) = 82
Expansion center is (in atomic units) -
0.0000000000 0.0000000000 0.0000000000
Convert G90 output Thu Jan 25 15:43:46 2001
delt cpu = 0.1 tot cpu = 0.1 tot wall = 0.0
Thu Jan 25 15:43:46 CST 2001
0.152u 0.115s 0:00.35 74.2% 0+0k 7+3io 0pf+0w
**********************************************************************
GetBlms - Compute blms for point group Oh
**********************************************************************
----------------------------------------------------------------------
symgen - Symmetry function generation program
----------------------------------------------------------------------
Begining timer Thu Jan 25 15:43:46 2001
lmax = 30
iuout (unit to put out final bs formatted) = 42
iumatrep (unit for output of matrix representation of the group 0
iprnfg = 0
calculation type (calctp) = table
representation form (rtype) = real
Number of redundant theta regions (1 or 2) (nthd) = 2
Number of redundant phi regions (1, 2, or 4) (nphid) = 4
The representation is expected to be real
Symmetry Information - Table form
Rep Component Sym Num Num Found Eigenvalues of abelian sub-group
AG 1 1 136 1 1 1 1 1 1 1
B1G 1 2 120 1 -1 -1 1 1 -1 -1
B2G 1 3 120 -1 1 -1 1 -1 1 -1
B3G 1 4 120 -1 -1 1 1 -1 -1 1
AU 1 5 105 1 1 1 -1 -1 -1 -1
B1U 1 6 120 1 -1 -1 -1 -1 1 1
B2U 1 7 120 -1 1 -1 -1 1 -1 1
B3U 1 8 120 -1 -1 1 -1 1 1 -1
Generate blms Thu Jan 25 15:43:46 2001
delt cpu = 0.0 tot cpu = 0.0 tot wall = 0.0
----------------------------------------------------------------------
symgen - Symmetry function generation program
----------------------------------------------------------------------
Begining timer Thu Jan 25 15:43:46 2001
lmax = 15
iuout (unit to put out final bs formatted) = 40
iumatrep (unit for output of matrix representation of the group 43
iprnfg = 0
calculation type (calctp) = compute
representation form (rtype) = real
Number of redundant theta regions (1 or 2) (nthd) = 2
Number of redundant phi regions (1, 2, or 4) (nphid) = 4
The representation is expected to be real
Symmetry Information
Number of symmetry operations = 48
symmetry operations
1 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
2 0.100000E+01 0.100000E+01 0.100000E+01 0.120000E+03 0.200000E+01
3 -0.100000E+01 -0.100000E+01 0.100000E+01 0.120000E+03 0.200000E+01
4 0.100000E+01 -0.100000E+01 -0.100000E+01 0.120000E+03 0.200000E+01
5 -0.100000E+01 0.100000E+01 -0.100000E+01 0.120000E+03 0.200000E+01
6 0.100000E+01 0.100000E+01 0.100000E+01 -0.120000E+03 0.200000E+01
7 -0.100000E+01 -0.100000E+01 0.100000E+01 -0.120000E+03 0.200000E+01
8 0.100000E+01 -0.100000E+01 -0.100000E+01 -0.120000E+03 0.200000E+01
9 -0.100000E+01 0.100000E+01 -0.100000E+01 -0.120000E+03 0.200000E+01
10 0.100000E+01 0.100000E+01 0.000000E+00 0.180000E+03 0.200000E+01
11 0.100000E+01 -0.100000E+01 0.000000E+00 0.180000E+03 0.200000E+01
12 0.100000E+01 0.000000E+00 0.100000E+01 0.180000E+03 0.200000E+01
13 0.100000E+01 0.000000E+00 -0.100000E+01 0.180000E+03 0.200000E+01
14 0.000000E+00 0.100000E+01 0.100000E+01 0.180000E+03 0.200000E+01
15 0.000000E+00 0.100000E+01 -0.100000E+01 0.180000E+03 0.200000E+01
16 0.100000E+01 0.000000E+00 0.000000E+00 0.900000E+02 0.200000E+01
17 0.000000E+00 0.100000E+01 0.000000E+00 0.900000E+02 0.200000E+01
18 0.000000E+00 0.000000E+00 0.100000E+01 0.900000E+02 0.200000E+01
19 0.100000E+01 0.000000E+00 0.000000E+00 -0.900000E+02 0.200000E+01
20 0.000000E+00 0.100000E+01 0.000000E+00 -0.900000E+02 0.200000E+01
21 0.000000E+00 0.000000E+00 0.100000E+01 -0.900000E+02 0.200000E+01
22 0.100000E+01 0.000000E+00 0.000000E+00 0.180000E+03 0.200000E+01
23 0.000000E+00 0.100000E+01 0.000000E+00 0.180000E+03 0.200000E+01
24 0.000000E+00 0.000000E+00 0.100000E+01 0.180000E+03 0.200000E+01
25 0.000000E+00 0.000000E+00 0.100000E+01 0.180000E+03 0.300000E+01
26 0.100000E+01 0.000000E+00 0.000000E+00 0.900000E+02 0.300000E+01
27 0.000000E+00 0.100000E+01 0.000000E+00 0.900000E+02 0.300000E+01
28 0.000000E+00 0.000000E+00 0.100000E+01 0.900000E+02 0.300000E+01
29 0.100000E+01 0.000000E+00 0.000000E+00 -0.900000E+02 0.300000E+01
30 0.000000E+00 0.100000E+01 0.000000E+00 -0.900000E+02 0.300000E+01
31 0.000000E+00 0.000000E+00 0.100000E+01 -0.900000E+02 0.300000E+01
32 0.100000E+01 0.100000E+01 0.100000E+01 0.600000E+02 0.300000E+01
33 -0.100000E+01 -0.100000E+01 0.100000E+01 0.600000E+02 0.300000E+01
34 0.100000E+01 -0.100000E+01 -0.100000E+01 0.600000E+02 0.300000E+01
35 -0.100000E+01 0.100000E+01 -0.100000E+01 0.600000E+02 0.300000E+01
36 0.100000E+01 0.100000E+01 0.100000E+01 -0.600000E+02 0.300000E+01
37 -0.100000E+01 -0.100000E+01 0.100000E+01 -0.600000E+02 0.300000E+01
38 0.100000E+01 -0.100000E+01 -0.100000E+01 -0.600000E+02 0.300000E+01
39 -0.100000E+01 0.100000E+01 -0.100000E+01 -0.600000E+02 0.300000E+01
40 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
41 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.100000E+01
42 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.100000E+01
43 0.100000E+01 0.100000E+01 0.000000E+00 0.000000E+00 0.100000E+01
44 0.100000E+01 -0.100000E+01 0.000000E+00 0.000000E+00 0.100000E+01
45 0.100000E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.100000E+01
46 0.100000E+01 0.000000E+00 -0.100000E+01 0.000000E+00 0.100000E+01
47 0.000000E+00 0.100000E+01 0.100000E+01 0.000000E+00 0.100000E+01
48 0.000000E+00 0.100000E+01 -0.100000E+01 0.000000E+00 0.100000E+01
The dimension of each irreducable representation is
A1G ( 1) A2G ( 1) EG ( 2) T1G ( 3) T2G ( 3)
A1U ( 1) A2U ( 1) EU ( 2) T1U ( 3) T2U ( 3)
Number of symmetry operations in the abelian subgroup (excluding E) = 7
The operations are -
24 23 22 25 42 41 40
Rep Component Sym Num Num Found Eigenvalues of abelian sub-group
A1G 1 1 8 1 1 1 1 1 1 1
A2G 1 2 4 1 1 1 1 1 1 1
EG 1 3 12 1 1 1 1 1 1 1
EG 2 4 12 1 1 1 1 1 1 1
T1G 1 5 12 -1 -1 1 1 -1 -1 1
T1G 2 6 12 -1 1 -1 1 -1 1 -1
T1G 3 7 12 1 -1 -1 1 1 -1 -1
T2G 1 8 16 -1 -1 1 1 -1 -1 1
T2G 2 9 16 -1 1 -1 1 -1 1 -1
T2G 3 10 16 1 -1 -1 1 1 -1 -1
A1U 1 11 3 1 1 1 -1 -1 -1 -1
A2U 1 12 7 1 1 1 -1 -1 -1 -1
EU 1 13 9 1 1 1 -1 -1 -1 -1
EU 2 14 9 1 1 1 -1 -1 -1 -1
T1U 1 15 20 -1 -1 1 -1 1 1 -1
T1U 2 16 20 -1 1 -1 -1 1 -1 1
T1U 3 17 20 1 -1 -1 -1 -1 1 1
T2U 1 18 16 -1 -1 1 -1 1 1 -1
T2U 2 19 16 -1 1 -1 -1 1 -1 1
T2U 3 20 16 1 -1 -1 -1 -1 1 1
Generate blms Thu Jan 25 15:44:05 2001
delt cpu = 18.3 tot cpu = 18.3 tot wall = 19.0
Thu Jan 25 15:44:05 CST 2001
18.416u 0.320s 0:19.41 96.4% 0+0k 15+5io 0pf+0w
**********************************************************************
ExpOrb - create grid and expand orbitals
**********************************************************************
Thu Jan 25 15:44:05 CST 2001
0.082u 0.076s 0:00.17 88.2% 0+0k 0+0io 0pf+0w
----------------------------------------------------------------------
GenGrid - Generate Radial Grid
----------------------------------------------------------------------
Unit for geometry information (iUGeom) = 51
Unit fo basis function and orbital coefficients (iUOrb) = 82
Unit for the generated grid (iUGrd) = 54
Maximum R in the grid (RMax) = 14.00000
Factors to determine step sizes in the various regions:
In regions controlled by Gaussians (HFacGauss) = 30.0
In regions controlled by the wave length (HFacWave) = 120.0
Maximum asymptotic kinetic energy (EMAx) = 50.00000 eV
1 Center at = 0.00000 Alpha Max = 0.93413E+05
2 Center at = 2.94840 Alpha Max = 0.11427E+05
Generated Grid
irg nin ntot step R end
1 32 32 0.34488E-04 0.00110
2 8 40 0.36788E-04 0.00140
3 8 48 0.46598E-04 0.00177
4 8 56 0.59024E-04 0.00224
5 8 64 0.74764E-04 0.00284
6 8 72 0.94700E-04 0.00360
7 8 80 0.11995E-03 0.00456
8 8 88 0.15194E-03 0.00577
9 8 96 0.19246E-03 0.00731
10 8 104 0.24378E-03 0.00926
11 8 112 0.30879E-03 0.01173
12 8 120 0.39113E-03 0.01486
13 8 128 0.49544E-03 0.01883
14 8 136 0.62755E-03 0.02385
15 8 144 0.79490E-03 0.03021
16 8 152 0.10069E-02 0.03826
17 8 160 0.12754E-02 0.04846
18 8 168 0.16155E-02 0.06139
19 8 176 0.20463E-02 0.07776
20 8 184 0.25919E-02 0.09849
21 8 192 0.32831E-02 0.12476
22 8 200 0.41586E-02 0.15803
23 8 208 0.52676E-02 0.20017
24 8 216 0.66723E-02 0.25355
25 8 224 0.84516E-02 0.32116
26 8 232 0.10705E-01 0.40680
27 64 296 0.10990E-01 1.11015
28 64 360 0.10990E-01 1.81349
29 64 424 0.10990E-01 2.51684
30 8 432 0.10990E-01 2.60475
31 8 440 0.89913E-02 2.67668
32 8 448 0.71093E-02 2.73356
33 8 456 0.56212E-02 2.77853
34 8 464 0.44446E-02 2.81409
35 8 472 0.35143E-02 2.84220
36 8 480 0.27787E-02 2.86443
37 8 488 0.21971E-02 2.88201
38 8 496 0.17372E-02 2.89590
39 8 504 0.13736E-02 2.90689
40 8 512 0.10861E-02 2.91558
41 8 520 0.85872E-03 2.92245
42 8 528 0.67898E-03 2.92788
43 8 536 0.53686E-03 2.93218
44 8 544 0.42449E-03 2.93557
45 8 552 0.33563E-03 2.93826
46 8 560 0.26538E-03 2.94038
47 8 568 0.20983E-03 2.94206
48 8 576 0.16591E-03 2.94339
49 8 584 0.13118E-03 2.94444
50 8 592 0.10372E-03 2.94527
51 24 616 0.98608E-04 2.94763
52 8 624 0.95992E-04 2.94840
53 32 656 0.98608E-04 2.95156
54 8 664 0.10518E-03 2.95240
55 8 672 0.13323E-03 2.95346
56 8 680 0.16876E-03 2.95481
57 8 688 0.21376E-03 2.95652
58 8 696 0.27076E-03 2.95869
59 8 704 0.34297E-03 2.96143
60 8 712 0.43442E-03 2.96491
61 8 720 0.55027E-03 2.96931
62 8 728 0.69701E-03 2.97489
63 8 736 0.88288E-03 2.98195
64 8 744 0.11183E-02 2.99090
65 8 752 0.14165E-02 3.00223
66 8 760 0.17943E-02 3.01658
67 8 768 0.22727E-02 3.03476
68 8 776 0.28788E-02 3.05779
69 8 784 0.36465E-02 3.08697
70 8 792 0.46189E-02 3.12392
71 8 800 0.58506E-02 3.17072
72 8 808 0.74107E-02 3.23001
73 8 816 0.93869E-02 3.30510
74 8 824 0.11890E-01 3.40022
75 64 888 0.13657E-01 4.27425
76 64 952 0.13657E-01 5.14828
77 64 1016 0.13657E-01 6.02230
78 64 1080 0.13657E-01 6.89633
79 64 1144 0.13657E-01 7.77035
80 64 1208 0.13657E-01 8.64438
81 64 1272 0.13657E-01 9.51840
82 64 1336 0.13657E-01 10.39243
83 64 1400 0.13657E-01 11.26645
84 64 1464 0.13657E-01 12.14048
85 64 1528 0.13657E-01 13.01450
86 64 1592 0.13657E-01 13.88853
87 8 1600 0.13657E-01 13.99778
88 8 1608 0.27730E-03 14.00000
----------------------------------------------------------------------
anggct - Program to generate angular functions
----------------------------------------------------------------------
Begining timer Thu Jan 25 15:44:06 2001
Maximum scattering l (lmaxs) = 15
Maximum scattering m (mmaxs) = 15
Maximum numerical integration l (lmaxi) = 40
Maximum numerical integration m (mmaxi) = 40
Minimum l to include in the asymptotic region (lmasym) = 12
Parameter used to determine the cutoff points (pcutar) = 0.10000000E-07
Input unit for full symmetry blms (iuins) = 40
Input unit for abelian sub-group blms (iuini) = 42
Unit for geometry information (iugeom) = 51
Unit for radial grid information (iugrd) = 54
Output unit for angular grid and functions (iuang) = 41
Output unit for angular grid cutoffs (iuanrd) = 62
Print flag (iprnfg) = 0
Actual value of lmasym found = 15
Number of regions of the same l expansion (NAngReg) = 12
Point group from iuins is Oh
From iuins nthd = 2 nphid = 4 nabop = 7
Number of radial functions in full symmetry
1 Symmetry type A1G 1 Number of radial functions = 8
2 Symmetry type A2G 1 Number of radial functions = 4
3 Symmetry type EG 1 Number of radial functions = 12
4 Symmetry type EG 2 Number of radial functions = 12
5 Symmetry type T1G 1 Number of radial functions = 12
6 Symmetry type T1G 2 Number of radial functions = 12
7 Symmetry type T1G 3 Number of radial functions = 12
8 Symmetry type T2G 1 Number of radial functions = 16
9 Symmetry type T2G 2 Number of radial functions = 16
10 Symmetry type T2G 3 Number of radial functions = 16
11 Symmetry type A1U 1 Number of radial functions = 3
12 Symmetry type A2U 1 Number of radial functions = 7
13 Symmetry type EU 1 Number of radial functions = 9
14 Symmetry type EU 2 Number of radial functions = 9
15 Symmetry type T1U 1 Number of radial functions = 20
16 Symmetry type T1U 2 Number of radial functions = 20
17 Symmetry type T1U 3 Number of radial functions = 20
18 Symmetry type T2U 1 Number of radial functions = 16
19 Symmetry type T2U 2 Number of radial functions = 16
20 Symmetry type T2U 3 Number of radial functions = 16
Number of radial functions in abelian subgroup
1 Symmetry type AG 1 Number of radial functions = 136
2 Symmetry type B1G 1 Number of radial functions = 120
3 Symmetry type B2G 1 Number of radial functions = 120
4 Symmetry type B3G 1 Number of radial functions = 120
5 Symmetry type AU 1 Number of radial functions = 105
6 Symmetry type B1U 1 Number of radial functions = 120
7 Symmetry type B2U 1 Number of radial functions = 120
8 Symmetry type B3U 1 Number of radial functions = 120
For analytic integrations ntheta = 16 nphi = 16
For numerical integrations ntheti = 32 nphii = 31
Maximum parameters needed
Parameter Value Value Needed
maxlm 120 20
maxlma 680 136
maxlmh 400 36
maxthe 58 16
maxphi 110 16
maxthi 112 32
maxpii 220 31
maxfun 2601 256
maxfub 10201 961
Define angular grid Thu Jan 25 15:44:09 2001
delt cpu = 3.6 tot cpu = 3.6 tot wall = 3.0
3.501u 0.440s 0:04.17 94.4% 0+0k 0+10io 0pf+0w
----------------------------------------------------------------------
RotOrb - Determine rotation of degenerate orbitals
----------------------------------------------------------------------
Unit for geometry information (iugeom) = 51
Unit for angular grid information (iuang) = 41
Unit for radial grid information (iugrd) = 54
Unit for information about l cutoff regions (iuanrd) = 62
Unit for basis function and orbital coefficients (iuorb) = -82
First orbital to expand (mofr) = 0
Last orbital to expand (moto) = 0
Output file for rotated and typed orbitals (iUOrbSym) = 52
Begining timer Thu Jan 25 15:44:10 2001
R of maximum density
1 A1G 1 at max irg = 21 r = 0.06139
2 EG 1 at max irg = 80 r = 2.94998
3 EG 2 at max irg = 80 r = 2.94998
4 T1U 1 at max irg = 80 r = 2.94998
5 T1U 2 at max irg = 80 r = 2.94998
6 T1U 3 at max irg = 80 r = 2.94998
7 A1G 1 at max irg = 80 r = 2.94998
8 A1G 1 at max irg = 29 r = 0.40680
9 T1U 1 at max irg = 28 r = 0.32116
10 T1U 2 at max irg = 28 r = 0.32116
11 T1U 3 at max irg = 28 r = 0.32116
12 A1G 1 at max irg = 54 r = 2.60475
13 T1U 1 at max irg = 73 r = 2.94444
14 T1U 2 at max irg = 73 r = 2.94444
15 T1U 3 at max irg = 73 r = 2.94444
16 EG 1 at max irg = 80 r = 2.94998
17 EG 2 at max irg = 80 r = 2.94998
18 A1G 1 at max irg = 103 r = 3.40022
19 T1U 1 at max irg = 53 r = 2.51684
20 T1U 2 at max irg = 53 r = 2.51684
21 T1U 3 at max irg = 53 r = 2.51684
22 T2G 1 at max irg = 93 r = 2.99090
23 T2G 2 at max irg = 93 r = 2.99090
24 T2G 3 at max irg = 93 r = 2.99090
25 EG 1 at max irg = 104 r = 3.50948
26 EG 2 at max irg = 104 r = 3.50948
27 T2U 1 at max irg = 94 r = 3.00223
28 T2U 2 at max irg = 94 r = 3.00223
29 T2U 3 at max irg = 94 r = 3.00223
30 T1U 1 at max irg = 100 r = 3.17072
31 T1U 2 at max irg = 100 r = 3.17072
32 T1U 3 at max irg = 100 r = 3.17072
33 T1G 1 at max irg = 94 r = 3.00223
34 T1G 2 at max irg = 94 r = 3.00223
35 T1G 3 at max irg = 94 r = 3.00223
Rotation coefficients for orbital 1 grp = 1 A1G 1
1 1.0000000000
Rotation coefficients for orbital 2 grp = 2 EG 1
2 -0.3723399903 3 0.9280964021
Rotation coefficients for orbital 3 grp = 2 EG 2
2 -0.9280964021 3 -0.3723399903
Rotation coefficients for orbital 4 grp = 3 T1U 1
4 -0.0070392552 5 -0.9997781087 6 0.0198540259
Rotation coefficients for orbital 5 grp = 3 T1U 2
4 -0.1798993512 5 0.0207967148 6 0.9834651596
Rotation coefficients for orbital 6 grp = 3 T1U 3
4 0.9836598357 5 -0.0033511359 6 0.1800058264
Rotation coefficients for orbital 7 grp = 4 A1G 1
7 1.0000000000
Rotation coefficients for orbital 8 grp = 5 A1G 1
8 1.0000000000
Rotation coefficients for orbital 9 grp = 6 T1U 1
9 0.9504767906 10 0.1064064951 11 0.2920128909
Rotation coefficients for orbital 10 grp = 6 T1U 2
9 -0.2115718483 10 -0.4667305527 11 0.8587199452
Rotation coefficients for orbital 11 grp = 6 T1U 3
9 -0.2276647175 10 0.8779750845 11 0.4211039389
Rotation coefficients for orbital 12 grp = 7 A1G 1
12 1.0000000000
Rotation coefficients for orbital 13 grp = 8 T1U 1
13 0.3486028342 14 -0.9309147183 15 -0.1089672023
Rotation coefficients for orbital 14 grp = 8 T1U 2
13 0.9065174672 14 0.3053413894 15 0.2915351052
Rotation coefficients for orbital 15 grp = 8 T1U 3
13 -0.2381221234 14 -0.2004106362 15 0.9503333264
Rotation coefficients for orbital 16 grp = 9 EG 1
16 -0.7632185900 17 -0.6461403747
Rotation coefficients for orbital 17 grp = 9 EG 2
16 -0.6461403747 17 0.7632185900
Rotation coefficients for orbital 18 grp = 10 A1G 1
18 1.0000000000
Rotation coefficients for orbital 19 grp = 11 T1U 1
19 0.8236074469 20 -0.5671119506 21 -0.0074033018
Rotation coefficients for orbital 20 grp = 11 T1U 2
19 0.5352942578 20 0.7729528898 21 0.3405934346
Rotation coefficients for orbital 21 grp = 11 T1U 3
19 -0.1874322035 20 -0.2844782340 21 0.9401815269
Rotation coefficients for orbital 22 grp = 12 T2G 1
22 0.0394530435 23 0.9953938314 24 0.0873760704
Rotation coefficients for orbital 23 grp = 12 T2G 2
22 0.1604818066 23 -0.0926211493 24 0.9826835261
Rotation coefficients for orbital 24 grp = 12 T2G 3
22 0.9862499922 23 -0.0247475862 24 -0.1633967865
Rotation coefficients for orbital 25 grp = 13 EG 1
25 -0.0565714487 26 0.9983985533
Rotation coefficients for orbital 26 grp = 13 EG 2
25 -0.9983985533 26 -0.0565714487
Rotation coefficients for orbital 27 grp = 14 T2U 1
27 -0.0491925631 28 -0.4845682916 29 0.8733691445
Rotation coefficients for orbital 28 grp = 14 T2U 2
27 -0.0633720067 28 0.8741801854 29 0.4814488469
Rotation coefficients for orbital 29 grp = 14 T2U 3
27 -0.9967768459 28 -0.0316634525 29 -0.0737112290
Rotation coefficients for orbital 30 grp = 15 T1U 1
30 0.3082948038 31 0.9241037646 32 0.2258020066
Rotation coefficients for orbital 31 grp = 15 T1U 2
30 0.7300867767 31 -0.3820153074 32 0.5666018033
Rotation coefficients for orbital 32 grp = 15 T1U 3
30 -0.6098586824 31 0.0098253327 32 0.7924492731
Rotation coefficients for orbital 33 grp = 16 T1G 1
33 0.7655560716 34 -0.6403054429 35 -0.0627123684
Rotation coefficients for orbital 34 grp = 16 T1G 2
33 0.0339167884 34 -0.0571734077 35 0.9977879799
Rotation coefficients for orbital 35 grp = 16 T1G 3
33 -0.6424745542 34 -0.7659896483 35 -0.0220523452
Number of orbital groups and degeneracis are 16
1 2 3 1 1 3 1 3 2 1 3 3 2 3 3 3
Number of orbital groups and number of electrons when fully occupied
16
2 4 6 2 2 6 2 6 4 2 6 6 4 6 6 6
Compute final expansions Thu Jan 25 15:45:04 2001
delt cpu = 52.7 tot cpu = 52.7 tot wall = 54.0
Thu Jan 25 15:45:04 CST 2001
56.050u 0.692s 0:58.57 96.8% 0+0k 0+14io 0pf+0w
----------------------------------------------------------------------
ExpOrb - Single Center Expansion Program
----------------------------------------------------------------------
Unit for geometry information (iugeom) = 51
Unit for angular grid information (iuang) = 41
Unit for radial grid information (iugrd) = 54
Unit for information about l cutoff regions (iuanrd) = 62
Unit for basis function and orbital coefficients (iuorb) = 52
Unit for output of single center expanded orbitals (iuout) = 55
First orbital to expand (mofr) = 0
Last orbital to expand (moto) = 0
Begining timer Thu Jan 25 15:45:04 2001
Number of r points in each I/O block (nrpibk) = 204
Number of blocks in each function (nblks) = 8
Number of r points in each in memory block (nrpibko) = 204
Direct access record sizxe (real words) (nsize) = 4080
Total scratch file size in bytes = 4177920
Normalization integral
Sum( 1) = 0.9999839775
Sum( 2) = 0.0000000003
Sum( 3) = 0.0000000002
Sum( 4) = 0.0000000001
Sum( 5) = 0.0000000000
Sum( 6) = 0.0000000000
Sum( 7) = 0.0000000000
Sum( 8) = 0.0000000000
Total = 0.9999839781
Orbital 1 of A1G 1 symmetry
Normalization coefficient = 1.00000801
Normalization integral
Sum( 1) = 0.0580891354
Sum( 2) = 0.0399714831
Sum( 3) = 0.1067960929
Sum( 4) = 0.0378605546
Sum( 5) = 0.0278049693
Sum( 6) = 0.1045238532
Sum( 7) = 0.0100266732
Sum( 8) = 0.0440526671
Sum( 9) = 0.0239886279
Sum( 10) = 0.0768592739
Sum( 11) = 0.0154673528
Sum( 12) = 0.0046619778
Total = 0.5501026611
Orbital 2 of EG 1 symmetry
Normalization coefficient = 1.34827390
Normalization integral
Sum( 1) = 0.0238768091
Sum( 2) = 0.0523250931
Sum( 3) = 0.0000000009
Sum( 4) = 0.0738685562
Sum( 5) = 0.0000000001
Sum( 6) = 0.0871007841
Sum( 7) = 0.0000000001
Sum( 8) = 0.0000000001
Sum( 9) = 0.0922251827
Sum( 10) = 0.0000000000
Sum( 11) = 0.0000000000
Sum( 12) = 0.0907508230
Sum( 13) = 0.0000000000
Sum( 14) = 0.0000000000
Sum( 15) = 0.0000000000
Sum( 16) = 0.0846585068
Sum( 17) = 0.0000000000
Sum( 18) = 0.0000000000
Sum( 19) = 0.0000000001
Sum( 20) = 0.0758705152
Total = 0.5806762714
Orbital 3 of T1U 1 symmetry
Normalization coefficient = 1.31229949
Normalization integral
Sum( 1) = 0.0241544758
Sum( 2) = 0.1120465392
Sum( 3) = 0.0305479337
Sum( 4) = 0.1399689958
Sum( 5) = 0.0467490533
Sum( 6) = 0.0112039243
Sum( 7) = 0.1165141640
Sum( 8) = 0.0466819185
Total = 0.5278670045
Orbital 4 of A1G 1 symmetry
Normalization coefficient = 1.37637806
Normalization integral
Sum( 1) = 1.0000045371
Sum( 2) = 0.0000010554
Sum( 3) = 0.0000001434
Sum( 4) = 0.0000001949
Sum( 5) = 0.0000000194
Sum( 6) = 0.0000000031
Sum( 7) = 0.0000000326
Sum( 8) = 0.0000000140
Total = 1.0000060000
Orbital 5 of A1G 1 symmetry
Normalization coefficient = 0.99999700
Normalization integral
Sum( 1) = 0.9999992744
Sum( 2) = 0.0000017458
Sum( 3) = 0.0000001209
Sum( 4) = 0.0000008193
Sum( 5) = 0.0000000263
Sum( 6) = 0.0000001890
Sum( 7) = 0.0000000043
Sum( 8) = 0.0000000072
Sum( 9) = 0.0000000888
Sum( 10) = 0.0000000020
Sum( 11) = 0.0000000027
Sum( 12) = 0.0000000660
Sum( 13) = 0.0000000006
Sum( 14) = 0.0000000010
Sum( 15) = 0.0000000013
Sum( 16) = 0.0000000445
Sum( 17) = 0.0000000004
Sum( 18) = 0.0000000005
Sum( 19) = 0.0000000006
Sum( 20) = 0.0000000516
Total = 1.0000024473
Orbital 6 of T1U 1 symmetry
Normalization coefficient = 0.99999878
Normalization integral
Sum( 1) = 0.7327345608
Sum( 2) = 0.2050699594
Sum( 3) = 0.0097890088
Sum( 4) = 0.0072446869
Sum( 5) = 0.0018480754
Sum( 6) = 0.0006901894
Sum( 7) = 0.0071775892
Sum( 8) = 0.0035084459
Total = 0.9680625159
Orbital 7 of A1G 1 symmetry
Normalization coefficient = 1.01636172
Normalization integral
Sum( 1) = 0.5655255112
Sum( 2) = 0.2672725733
Sum( 3) = 0.0001803023
Sum( 4) = 0.0888365536
Sum( 5) = 0.0001487314
Sum( 6) = 0.0148450386
Sum( 7) = 0.0000456475
Sum( 8) = 0.0000751985
Sum( 9) = 0.0047795914
Sum( 10) = 0.0000238745
Sum( 11) = 0.0000310451
Sum( 12) = 0.0064204988
Sum( 13) = 0.0000062073
Sum( 14) = 0.0000106830
Sum( 15) = 0.0000126524
Sum( 16) = 0.0072878254
Sum( 17) = 0.0000037019
Sum( 18) = 0.0000049866
Sum( 19) = 0.0000056143
Sum( 20) = 0.0080479932
Total = 0.9635642303
Orbital 8 of T1U 1 symmetry
Normalization coefficient = 1.01873134
Normalization integral
Sum( 1) = 0.7530111801
Sum( 2) = 0.1136878031
Sum( 3) = 0.0592462010
Sum( 4) = 0.0037295864
Sum( 5) = 0.0028610945
Sum( 6) = 0.0063169794
Sum( 7) = 0.0006111729
Sum( 8) = 0.0038959110
Sum( 9) = 0.0021497178
Sum( 10) = 0.0082956208
Sum( 11) = 0.0016782942
Sum( 12) = 0.0005112446
Total = 0.9559948059
Orbital 9 of EG 1 symmetry
Normalization coefficient = 1.02275647
Normalization integral
Sum( 1) = 0.5833344608
Sum( 2) = 0.3116284718
Sum( 3) = 0.0282767664
Sum( 4) = 0.0440144555
Sum( 5) = 0.0061258052
Sum( 6) = 0.0008162075
Sum( 7) = 0.0084882427
Sum( 8) = 0.0024405446
Total = 0.9851249545
Orbital 10 of A1G 1 symmetry
Normalization coefficient = 1.00752154
Normalization integral
Sum( 1) = 0.4262402415
Sum( 2) = 0.3298766136
Sum( 3) = 0.0279208032
Sum( 4) = 0.0675992619
Sum( 5) = 0.0149403282
Sum( 6) = 0.0690535530
Sum( 7) = 0.0042120567
Sum( 8) = 0.0069376940
Sum( 9) = 0.0157542076
Sum( 10) = 0.0023554611
Sum( 11) = 0.0030629504
Sum( 12) = 0.0111922753
Sum( 13) = 0.0006820133
Sum( 14) = 0.0011742852
Sum( 15) = 0.0013906700
Sum( 16) = 0.0050315705
Sum( 17) = 0.0004440226
Sum( 18) = 0.0005986406
Sum( 19) = 0.0006749327
Sum( 20) = 0.0022298476
Total = 0.9913714290
Orbital 11 of T1U 1 symmetry
Normalization coefficient = 1.00434241
Normalization integral
Sum( 1) = 0.5260108515
Sum( 2) = 0.0617949350
Sum( 3) = 0.2420073670
Sum( 4) = 0.0124367538
Sum( 5) = 0.0368821287
Sum( 6) = 0.0029171751
Sum( 7) = 0.0598954552
Sum( 8) = 0.0090125255
Sum( 9) = 0.0008738507
Sum( 10) = 0.0104722288
Sum( 11) = 0.0025984689
Sum( 12) = 0.0002438395
Sum( 13) = 0.0146394135
Sum( 14) = 0.0030209005
Sum( 15) = 0.0008668781
Sum( 16) = 0.0000942955
Total = 0.9837670675
Orbital 12 of T2G 1 symmetry
Normalization coefficient = 1.00821664
Normalization integral
Sum( 1) = 0.6430971780
Sum( 2) = 0.1362086846
Sum( 3) = 0.1387389330
Sum( 4) = 0.0197107003
Sum( 5) = 0.0140581619
Sum( 6) = 0.0253305605
Sum( 7) = 0.0023892055
Sum( 8) = 0.0053328200
Sum( 9) = 0.0028709110
Sum( 10) = 0.0050093231
Sum( 11) = 0.0010086619
Sum( 12) = 0.0003044682
Total = 0.9940596079
Orbital 13 of EG 1 symmetry
Normalization coefficient = 1.00298349
Normalization integral
Sum( 1) = 0.4498239292
Sum( 2) = 0.2270435433
Sum( 3) = 0.0606165348
Sum( 4) = 0.0974014391
Sum( 5) = 0.0325388516
Sum( 6) = 0.0400179787
Sum( 7) = 0.0090905409
Sum( 8) = 0.0153795591
Sum( 9) = 0.0180286317
Sum( 10) = 0.0054982632
Sum( 11) = 0.0073048188
Sum( 12) = 0.0079699534
Sum( 13) = 0.0017382281
Sum( 14) = 0.0030304208
Sum( 15) = 0.0036525340
Sum( 16) = 0.0039596373
Total = 0.9830948641
Orbital 14 of T2U 1 symmetry
Normalization coefficient = 1.00856127
Normalization integral
Sum( 1) = 0.2083290200
Sum( 2) = 0.2451869787
Sum( 3) = 0.1252280521
Sum( 4) = 0.1738434893
Sum( 5) = 0.0621400468
Sum( 6) = 0.0361010791
Sum( 7) = 0.0171987630
Sum( 8) = 0.0283274193
Sum( 9) = 0.0315455356
Sum( 10) = 0.0096807649
Sum( 11) = 0.0125880088
Sum( 12) = 0.0066105854
Sum( 13) = 0.0028349388
Sum( 14) = 0.0048810902
Sum( 15) = 0.0057802913
Sum( 16) = 0.0067282644
Sum( 17) = 0.0018633358
Sum( 18) = 0.0025121093
Sum( 19) = 0.0028320077
Sum( 20) = 0.0015858413
Total = 0.9857976218
Orbital 15 of T1U 1 symmetry
Normalization coefficient = 1.00717774
Normalization integral
Sum( 1) = 0.6247543736
Sum( 2) = 0.0800461699
Sum( 3) = 0.1630955110
Sum( 4) = 0.0175635176
Sum( 5) = 0.0266036247
Sum( 6) = 0.0046948291
Sum( 7) = 0.0382003667
Sum( 8) = 0.0069596521
Sum( 9) = 0.0014139353
Sum( 10) = 0.0073994379
Sum( 11) = 0.0022305457
Sum( 12) = 0.0004842842
Total = 0.9734462479
Orbital 16 of T1G 1 symmetry
Normalization coefficient = 1.01354728
Compute final expansions Thu Jan 25 15:46:47 2001
delt cpu = 99.7 tot cpu = 99.7 tot wall = 103.0
Thu Jan 25 15:46:47 CST 2001
154.541u 2.008s 2:41.96 96.6% 0+0k 0+20io 0pf+0w
**********************************************************************
GetPot - compute local potential
**********************************************************************
----------------------------------------------------------------------
den - Electron density construction program
----------------------------------------------------------------------
Begining timer Thu Jan 25 15:46:47 2001
Unit for angular grid information (iuang) = 41
Unit for radial grid information (iugrd) = 54
Unit for angular grid cutoff information (iuanrd) = 62
Unit for input of expanded orbitals (iuxorb) = 55
Unit for output of density (iuden) = 56
Print flag = 0
Compute density Thu Jan 25 15:46:59 2001
delt cpu = 11.4 tot cpu = 11.4 tot wall = 12.0
Thu Jan 25 15:46:59 CST 2001
11.011u 0.573s 0:12.22 94.7% 0+0k 1+5io 0pf+0w
----------------------------------------------------------------------
stpot - Compute the static potential from the density
----------------------------------------------------------------------
Unit for geometry information (iugeom) = 51
Unit for angular grid information (iuang) = 41
Unit for radial grid information (iugrd) = 54
Unit for radial cutoffs (iuanrd) = 62
Unit for input of density (iuden) = 56
Unit for output of static potential (iustpt) = 57
Begining timer Thu Jan 25 15:47:00 2001
vasymp = 0.70000000E+02 facnorm = 0.10000000E+01
Electronic part Thu Jan 25 15:47:02 2001
delt cpu = 2.1 tot cpu = 2.1 tot wall = 2.0
Nuclear part Thu Jan 25 15:47:03 2001
delt cpu = 1.6 tot cpu = 3.7 tot wall = 3.0
Thu Jan 25 15:47:03 CST 2001
14.343u 1.008s 0:16.20 94.6% 0+0k 1+7io 0pf+0w
----------------------------------------------------------------------
vcppol - VCP polarization potential program
----------------------------------------------------------------------
Begining timer Thu Jan 25 15:47:04 2001
Unit for angular grid information (iuang) = 41
Unit for radial grid information (iugrd) = 54
Unit for input of grid cutoffs (iuanrd) = 62
Unit for input of density (iuden) = 56
Unit for output of vcppol potential (iuvcpl) = 63
Compute vcppol potential Thu Jan 25 15:47:10 2001
delt cpu = 5.7 tot cpu = 5.7 tot wall = 6.0
Thu Jan 25 15:47:10 CST 2001
19.549u 1.661s 0:22.38 94.7% 0+0k 1+11io 0pf+0w
----------------------------------------------------------------------
asypol - Program to match polarization potential to asymptotic form
----------------------------------------------------------------------
Begining timer Thu Jan 25 15:47:10 2001
Unit for geometry information (iugeom) = 51
Unit for angular grid information (iuang) = 41
Unit for radial grid information (iugrd) = 54
Unit for input of grid cutoffs (iuanrd) = 62
Unit for input of local polarization potential (iupoll) = 63
Unit for output of total polarization potential (iupolt) = 64
Print flag (iprnfg) = 0
Switching distance (SwitchD) = 0.25000
Number of terms in the asymptotic polarization potential (nterm) = 7
Term = 1 At center = 1
Explicit coordinates = 0.00000000E+00 0.00000000E+00 0.00000000E+00
Type = 1
Term = 2 At center = 2
Explicit coordinates = 0.00000000E+00 0.00000000E+00 0.29484000E+01
Type = 1
Term = 3 At center = 3
Explicit coordinates = 0.00000000E+00 0.29484000E+01 0.00000000E+00
Type = 1
Term = 4 At center = 4
Explicit coordinates = -0.29484000E+01 0.00000000E+00 0.00000000E+00
Type = 1
Term = 5 At center = 5
Explicit coordinates = 0.29484000E+01 0.00000000E+00 0.00000000E+00
Type = 1
Term = 6 At center = 6
Explicit coordinates = 0.00000000E+00 -0.29484000E+01 0.00000000E+00
Type = 1
Term = 7 At center = 7
Explicit coordinates = 0.00000000E+00 0.00000000E+00 -0.29484000E+01
Type = 1
Last center is at (RCenterX) = 2.94840
Radial matching parameter (icrtyp) = 3
Matching line type (ilntyp) = 0
Using closest approach for matching r
Matching point is at r = 6.1688235313
i = 1 l = 0 vdif = 0.02315642 pola = -0.07726213 lfix = 6
i = 2 l = 2 vdif = 0.00000000 pola = 0.00000000 lfix = 6
i = 3 l = 2 vdif = 0.00000000 pola = 0.00000000 lfix = 6
i = 4 l = 4 vdif = -0.00361238 pola = -0.00972874 lfix = 6
i = 5 l = 4 vdif = 0.00000000 pola = 0.00000000 lfix = 6
i = 6 l = 4 vdif = -0.00305302 pola = -0.00822229 lfix = 6
i = 7 l = 6 vdif = 0.00004073 pola = -0.00066576 lfix = 8
i = 8 l = 6 vdif = 0.00000000 pola = 0.00000000 lfix = 8
i = 9 l = 6 vdif = -0.00010777 pola = 0.00176143 lfix = 8
i = 10 l = 6 vdif = 0.00000000 pola = 0.00000000 lfix = 8
i = 11 l = 8 vdif = 0.00188775 pola = -0.00080550 lfix = 10
i = 12 l = 8 vdif = 0.00000000 pola = 0.00000000 lfix = 10
i = 13 l = 8 vdif = 0.00100394 pola = -0.00042838 lfix = 10
i = 14 l = 8 vdif = 0.00000000 pola = 0.00000000 lfix = 10
i = 15 l = 8 vdif = 0.00152962 pola = -0.00065269 lfix = 10
i = 16 l = 10 vdif = 0.00025328 pola = -0.00007375 lfix = 12
i = 17 l = 10 vdif = 0.00000000 pola = 0.00000000 lfix = 12
i = 18 l = 10 vdif = -0.00036094 pola = 0.00010510 lfix = 12
i = 19 l = 10 vdif = 0.00000000 pola = 0.00000000 lfix = 12
i = 20 l = 10 vdif = -0.00042960 pola = 0.00012509 lfix = 12
i = 21 l = 10 vdif = 0.00000000 pola = 0.00000000 lfix = 12
i = 22 l = 12 vdif = -0.00010619 pola = -0.00005685 lfix = 14
i = 23 l = 12 vdif = 0.00000000 pola = 0.00000000 lfix = 14
i = 24 l = 12 vdif = -0.00007198 pola = -0.00002568 lfix = 14
i = 25 l = 12 vdif = 0.00000000 pola = 0.00000000 lfix = 14
i = 26 l = 12 vdif = -0.00001856 pola = -0.00002848 lfix = 14
i = 27 l = 12 vdif = 0.00000000 pola = 0.00000000 lfix = 14
i = 28 l = 12 vdif = -0.00009141 pola = -0.00004449 lfix = 14
i = 29 l = 14 vdif = -0.00003645 pola = -0.00000600 lfix = 16
i = 30 l = 14 vdif = 0.00000000 pola = 0.00000000 lfix = 16
i = 31 l = 14 vdif = 0.00003790 pola = 0.00000624 lfix = 16
i = 32 l = 14 vdif = 0.00000000 pola = 0.00000000 lfix = 16
i = 33 l = 14 vdif = 0.00004067 pola = 0.00000669 lfix = 16
i = 34 l = 14 vdif = 0.00000000 pola = 0.00000000 lfix = 16
i = 35 l = 14 vdif = 0.00004939 pola = 0.00000812 lfix = 16
i = 36 l = 14 vdif = 0.00000000 pola = 0.00000000 lfix = 16
First nonzero weight at R = 5.47603
Last point of the switching region R= 6.89633
Matching factors (BFac):
0.228155E+00 0.257305E+01 0.000000E+00 -0.196345E+00 0.000000E+00
-0.196345E+00 -0.121132E+00 0.000000E+00 -0.121132E+00 0.000000E+00
0.690328E-02 0.000000E+00 0.690327E-02 0.000000E+00 0.690328E-02
-0.181646E+00 0.000000E+00 -0.181646E+00 0.000000E+00 -0.181646E+00
0.000000E+00 0.444049E-01 0.000000E+00 0.333617E-01 0.000000E+00
0.632472E-01 0.000000E+00 0.419983E-01 -0.253336E+00 0.000000E+00
-0.253336E+00 0.000000E+00 -0.253336E+00 0.000000E+00 -0.253336E+00
0.000000E+00
Total asymptotic potential is 0.44134000E+02
Compute total polarizaiton potential Thu Jan 25 15:47:16 2001
delt cpu = 5.9 tot cpu = 5.9 tot wall = 6.0
Thu Jan 25 15:47:16 CST 2001
Thu Jan 25 15:47:16 CST 2001
25.076u 2.193s 0:28.72 94.9% 0+0k 1+16io 0pf+0w
**********************************************************************
AddData - add data to data file
**********************************************************************
----------------------------------------------------------------------
adt - Add data to data file
----------------------------------------------------------------------
ScatContSym 'A1G' # Scattering symmetry
**********************************************************************
Scat - Run the electron scattering code
**********************************************************************
**********************************************************************
DoLocExchg - compute requested local exchange potential
at energy = ScatEng eV
**********************************************************************
----------------------------------------------------------------------
fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Begining timer Thu Jan 25 15:47:17 2001
Unit for angular grid information (iuang) = 41
Unit for radial grid information (iugrd) = 54
Unit for radial cutoffs (iuanrd) = 62
Unit for input of density (iuden) = 56
Unit for output of fege potential (iufege) = 59
Off set energy for computing fege eta (ecor) = 0.48839800E+00 AU
Do E = 0.10000000E+01 eV ( 0.36749309E-01 AU)
Compute fege potential Thu Jan 25 15:47:23 2001
delt cpu = 6.1 tot cpu = 6.1 tot wall = 6.0
Thu Jan 25 15:47:23 CST 2001
5.649u 0.700s 0:06.83 92.8% 0+0k 0+5io 0pf+0w
Thu Jan 25 15:47:23 CST 2001
5.653u 0.711s 0:06.85 92.8% 0+0k 0+5io 0pf+0w
----------------------------------------------------------------------
scatstab - Iterative exchange scattering program
----------------------------------------------------------------------
Begining timer Thu Jan 25 15:47:23 2001
Unit for atomic geometry (iugeom) = 51
Unit for angular grid information (iuang) = 41
Unit for radial grid information (iugrd) = 54
Unit for input of radial cutoffs (iuanrd) = 62
Unit for input of static potential (iustpt) = 57
Unit for input of polarization potential (iupolt) = 64
Unit for input of model exchange potential (iufege) = 59
Unit for input of expanded orbitals (iuxorb) = 55
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) =A1G
Form of the Green's function to use (iGrnType) = 0
Unit for dipole operator (iUDipole) = 0
Maximum l for computed scattering solutions (lna) = 10
Maximum number of iterations (itmax) = 15
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Model exchange scale factor (excscl) = 0.10000000E+01
Maximum l to include in potential (lpotct) = -1
Maximum l to include in 1/r12 expansion of exchange (LMaxEx) = -1
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 10
Factor for number of points in asymptotic region (PntFac) = 30.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-05
Asymptotic cutoff type (iAsymCond) = 1
Use fixed asymptotic polarization = 0.44134000E+02 au
Number of integration regions used = 10
Number of points per region = 163
Number of partial waves (np) = 8
Number of asymptotic solutions on the right (NAsymR) = 5
Number of asymptotic solutions on the left (NAsymL) = 5
Number of orthogonality constraints (NOrthUse) = 0
Maximum l used in usual function (lmaxa) = 15
Maximum m used in usual function (mmaxa) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Maximum m used potentials (mmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 14
Higest l included in the K matrix (lna) = 10
Highest l used at large r (lpasym) = 15
Higest l used in the asymptotic potential (lpzb) = 30
Radial grid information (standard grid)
region no pts cum pts h r end
1 32 32 0.000034 0.001104
2 8 40 0.000037 0.001398
3 8 48 0.000047 0.001771
4 8 56 0.000059 0.002243
5 8 64 0.000075 0.002841
6 8 72 0.000095 0.003599
7 8 80 0.000120 0.004558
8 8 88 0.000152 0.005774
9 8 96 0.000192 0.007313
10 8 104 0.000244 0.009264
11 8 112 0.000309 0.011734
12 8 120 0.000391 0.014863
13 8 128 0.000495 0.018827
14 8 136 0.000628 0.023847
15 8 144 0.000795 0.030206
16 8 152 0.001007 0.038261
17 8 160 0.001275 0.048464
18 8 168 0.001615 0.061388
19 8 176 0.002046 0.077758
20 8 184 0.002592 0.098494
21 8 192 0.003283 0.124759
22 8 200 0.004159 0.158028
23 8 208 0.005268 0.200168
24 8 216 0.006672 0.253547
25 8 224 0.008452 0.321159
26 8 232 0.010705 0.406802
27 64 296 0.010990 1.110146
28 64 360 0.010990 1.813491
29 64 424 0.010990 2.516836
30 8 432 0.010990 2.604754
31 8 440 0.008991 2.676685
32 8 448 0.007109 2.733559
33 8 456 0.005621 2.778529
34 8 464 0.004445 2.814085
35 8 472 0.003514 2.842200
36 8 480 0.002779 2.864429
37 8 488 0.002197 2.882006
38 8 496 0.001737 2.895903
39 8 504 0.001374 2.906891
40 8 512 0.001086 2.915580
41 8 520 0.000859 2.922450
42 8 528 0.000679 2.927881
43 8 536 0.000537 2.932176
44 8 544 0.000424 2.935572
45 8 552 0.000336 2.938257
46 8 560 0.000265 2.940380
47 8 568 0.000210 2.942059
48 8 576 0.000166 2.943386
49 8 584 0.000131 2.944436
50 8 592 0.000104 2.945265
51 24 616 0.000099 2.947632
52 8 624 0.000096 2.948400
53 32 656 0.000099 2.951555
54 8 664 0.000105 2.952397
55 8 672 0.000133 2.953463
56 8 680 0.000169 2.954813
57 8 688 0.000214 2.956523
58 8 696 0.000271 2.958689
59 8 704 0.000343 2.961433
60 8 712 0.000434 2.964908
61 8 720 0.000550 2.969310
62 8 728 0.000697 2.974886
63 8 736 0.000883 2.981949
64 8 744 0.001118 2.990896
65 8 752 0.001417 3.002228
66 8 760 0.001794 3.016582
67 8 768 0.002273 3.034764
68 8 776 0.002879 3.057795
69 8 784 0.003646 3.086966
70 8 792 0.004619 3.123918
71 8 800 0.005851 3.170722
72 8 808 0.007411 3.230008
73 8 816 0.009387 3.305104
74 8 824 0.011890 3.400225
75 64 888 0.013657 4.274250
76 64 952 0.013657 5.148275
77 64 1016 0.013657 6.022301
78 64 1080 0.013657 6.896326
79 64 1144 0.013657 7.770351
80 64 1208 0.013657 8.644377
81 64 1272 0.013657 9.518402
82 64 1336 0.013657 10.392427
83 64 1400 0.013657 11.266452
84 64 1464 0.013657 12.140478
85 64 1528 0.013657 13.014503
86 64 1592 0.013657 13.888528
87 8 1600 0.013657 13.997782
88 8 1608 0.000277 14.000000
Energy independent setup Thu Jan 25 15:47:33 2001
delt cpu = 9.3 tot cpu = 9.3 tot wall = 10.0
Compute solution for E = 1.0000000000 eV
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.44134000E+02 au
stpote at the end of the grid
i = 1 lval = 6 stpote = 0.35436558E+03
i = 2 lval = 3 stpote = 0.30325393E-08
i = 3 lval = 3 stpote = 0.19825154E-12
i = 4 lval = 5 stpote = -0.98015657E+02
Asymptotic region to R = 201.1247 in 3 regions
Iter = 1 c.s. = 30.69882564 (a.u) rmsk= 0.22740852
Iter = 2 c.s. = 29.64257152 (a.u) rmsk= 0.00876009
Iter = 3 c.s. = 29.68032503 (a.u) rmsk= 0.00030618
Iter = 4 c.s. = 29.64733081 (a.u) rmsk= 0.00026745
Iter = 5 c.s. = 29.64694659 (a.u) rmsk= 0.00000311
Iter = 6 c.s. = 29.64694478 (a.u) rmsk= 0.00000001
Iter = 7 c.s. = 29.64694478 (a.u) rmsk= 0.00000000
REAL PART - Final k matrix
ROW 1
-0.10933031E+01-0.21221544E-02 0.10161086E-04-0.13402034E-06 0.18735170E-09
ROW 2
-0.21221546E-02 0.15484837E-01-0.24389336E-03 0.16984238E-04-0.19530135E-07
ROW 3
0.10161087E-04-0.24389336E-03 0.45770540E-02-0.32910386E-04 0.40076517E-05
ROW 4
-0.13402032E-06 0.16984239E-04-0.32910386E-04 0.21432911E-02-0.18332061E-04
ROW 5
0.18735165E-09-0.19530140E-07 0.40076517E-05-0.18332061E-04 0.10975133E-02
eigenphases
-0.8299427E+00 0.1097188E-02 0.2143148E-02 0.4572014E-02 0.1549313E-01
eigenphase sum-0.806637E+00 scattering length= 3.84870
eps+pi 0.233496E+01 eps+2*pi 0.547655E+01
Iter = 7 c.s. = 29.64694478 (a.u) rmsk= 0.00000000
End of this energy Thu Jan 25 15:56:08 2001
delt cpu = 489.4 tot cpu = 498.7 tot wall = 525.0
Thu Jan 25 15:56:08 CST 2001
479.465u 25.956s 8:52.05 94.9% 0+0k 0+79io 0pf+0w
**********************************************************************
AddData - add data to data file
**********************************************************************
----------------------------------------------------------------------
adt - Add data to data file
----------------------------------------------------------------------
ScatContSym 'T1G' # Scattering symmetry
**********************************************************************
Scat - Run the electron scattering code
**********************************************************************
**********************************************************************
DoLocExchg - compute requested local exchange potential
at energy = ScatEng eV
**********************************************************************
----------------------------------------------------------------------
fege - FEGE exchange potential construction program
----------------------------------------------------------------------
Begining timer Thu Jan 25 15:56:09 2001
Unit for angular grid information (iuang) = 41
Unit for radial grid information (iugrd) = 54
Unit for radial cutoffs (iuanrd) = 62
Unit for input of density (iuden) = 56
Unit for output of fege potential (iufege) = 59
Off set energy for computing fege eta (ecor) = 0.48839800E+00 AU
Do E = 0.10000000E+01 eV ( 0.36749309E-01 AU)
Compute fege potential Thu Jan 25 15:56:15 2001
delt cpu = 6.1 tot cpu = 6.1 tot wall = 6.0
Thu Jan 25 15:56:15 CST 2001
5.639u 0.695s 0:06.67 94.7% 0+0k 0+5io 0pf+0w
Thu Jan 25 15:56:15 CST 2001
5.642u 0.706s 0:06.68 94.9% 0+0k 0+5io 0pf+0w
----------------------------------------------------------------------
scatstab - Iterative exchange scattering program
----------------------------------------------------------------------
Begining timer Thu Jan 25 15:56:15 2001
Unit for atomic geometry (iugeom) = 51
Unit for angular grid information (iuang) = 41
Unit for radial grid information (iugrd) = 54
Unit for input of radial cutoffs (iuanrd) = 62
Unit for input of static potential (iustpt) = 57
Unit for input of polarization potential (iupolt) = 64
Unit for input of model exchange potential (iufege) = 59
Unit for input of expanded orbitals (iuxorb) = 55
Unit for output of final k matrices (iukmat) = 60
Symmetry type of scattering solution (symtps) =T1G
Form of the Green's function to use (iGrnType) = 0
Unit for dipole operator (iUDipole) = 0
Maximum l for computed scattering solutions (lna) = 10
Maximum number of iterations (itmax) = 15
Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05
Model exchange scale factor (excscl) = 0.10000000E+01
Maximum l to include in potential (lpotct) = -1
Maximum l to include in 1/r12 expansion of exchange (LMaxEx) = -1
General print flag (iprnfg) = 0
Number of integration regions (NIntRegionR) = 10
Factor for number of points in asymptotic region (PntFac) = 30.0
Asymptotic cutoff (EpsAsym) = 0.10000000E-05
Asymptotic cutoff type (iAsymCond) = 1
Use fixed asymptotic polarization = 0.44134000E+02 au
Number of integration regions used = 10
Number of points per region = 163
Number of partial waves (np) = 12
Number of asymptotic solutions on the right (NAsymR) = 6
Number of asymptotic solutions on the left (NAsymL) = 6
Number of orthogonality constraints (NOrthUse) = 0
Maximum l used in usual function (lmaxa) = 15
Maximum m used in usual function (mmaxa) = 15
Maxamum l used in expanding static potential (lpotct) = 30
Maximum l used in exapnding the exchange potential (lmaxab) = 30
Maximum m used potentials (mmaxab) = 30
Higest l included in the expansion of the wave function (lnp) = 14
Higest l included in the K matrix (lna) = 10
Highest l used at large r (lpasym) = 15
Higest l used in the asymptotic potential (lpzb) = 30
Radial grid information (standard grid)
region no pts cum pts h r end
1 32 32 0.000034 0.001104
2 8 40 0.000037 0.001398
3 8 48 0.000047 0.001771
4 8 56 0.000059 0.002243
5 8 64 0.000075 0.002841
6 8 72 0.000095 0.003599
7 8 80 0.000120 0.004558
8 8 88 0.000152 0.005774
9 8 96 0.000192 0.007313
10 8 104 0.000244 0.009264
11 8 112 0.000309 0.011734
12 8 120 0.000391 0.014863
13 8 128 0.000495 0.018827
14 8 136 0.000628 0.023847
15 8 144 0.000795 0.030206
16 8 152 0.001007 0.038261
17 8 160 0.001275 0.048464
18 8 168 0.001615 0.061388
19 8 176 0.002046 0.077758
20 8 184 0.002592 0.098494
21 8 192 0.003283 0.124759
22 8 200 0.004159 0.158028
23 8 208 0.005268 0.200168
24 8 216 0.006672 0.253547
25 8 224 0.008452 0.321159
26 8 232 0.010705 0.406802
27 64 296 0.010990 1.110146
28 64 360 0.010990 1.813491
29 64 424 0.010990 2.516836
30 8 432 0.010990 2.604754
31 8 440 0.008991 2.676685
32 8 448 0.007109 2.733559
33 8 456 0.005621 2.778529
34 8 464 0.004445 2.814085
35 8 472 0.003514 2.842200
36 8 480 0.002779 2.864429
37 8 488 0.002197 2.882006
38 8 496 0.001737 2.895903
39 8 504 0.001374 2.906891
40 8 512 0.001086 2.915580
41 8 520 0.000859 2.922450
42 8 528 0.000679 2.927881
43 8 536 0.000537 2.932176
44 8 544 0.000424 2.935572
45 8 552 0.000336 2.938257
46 8 560 0.000265 2.940380
47 8 568 0.000210 2.942059
48 8 576 0.000166 2.943386
49 8 584 0.000131 2.944436
50 8 592 0.000104 2.945265
51 24 616 0.000099 2.947632
52 8 624 0.000096 2.948400
53 32 656 0.000099 2.951555
54 8 664 0.000105 2.952397
55 8 672 0.000133 2.953463
56 8 680 0.000169 2.954813
57 8 688 0.000214 2.956523
58 8 696 0.000271 2.958689
59 8 704 0.000343 2.961433
60 8 712 0.000434 2.964908
61 8 720 0.000550 2.969310
62 8 728 0.000697 2.974886
63 8 736 0.000883 2.981949
64 8 744 0.001118 2.990896
65 8 752 0.001417 3.002228
66 8 760 0.001794 3.016582
67 8 768 0.002273 3.034764
68 8 776 0.002879 3.057795
69 8 784 0.003646 3.086966
70 8 792 0.004619 3.123918
71 8 800 0.005851 3.170722
72 8 808 0.007411 3.230008
73 8 816 0.009387 3.305104
74 8 824 0.011890 3.400225
75 64 888 0.013657 4.274250
76 64 952 0.013657 5.148275
77 64 1016 0.013657 6.022301
78 64 1080 0.013657 6.896326
79 64 1144 0.013657 7.770351
80 64 1208 0.013657 8.644377
81 64 1272 0.013657 9.518402
82 64 1336 0.013657 10.392427
83 64 1400 0.013657 11.266452
84 64 1464 0.013657 12.140478
85 64 1528 0.013657 13.014503
86 64 1592 0.013657 13.888528
87 8 1600 0.013657 13.997782
88 8 1608 0.000277 14.000000
Energy independent setup Thu Jan 25 15:56:26 2001
delt cpu = 9.7 tot cpu = 9.7 tot wall = 11.0
Compute solution for E = 1.0000000000 eV
Charge on the molecule (zz) = 0.0
Assumed asymptotic polarization is 0.44134000E+02 au
stpote at the end of the grid
i = 1 lval = 6 stpote = 0.35436558E+03
i = 2 lval = 3 stpote = 0.30325393E-08
i = 3 lval = 3 stpote = 0.19825154E-12
i = 4 lval = 5 stpote = -0.98015657E+02
Asymptotic region to R = 201.1247 in 3 regions
Iter = 1 c.s. = 0.01377531 (a.u) rmsk= 0.00265186
Iter = 2 c.s. = 0.01402707 (a.u) rmsk= 0.00002583
Iter = 3 c.s. = 0.01402748 (a.u) rmsk= 0.00000004
Iter = 4 c.s. = 0.01402747 (a.u) rmsk= 0.00000000
REAL PART - Final k matrix
ROW 1
0.15005950E-01-0.17819171E-03 0.15287678E-04 0.47254067E-05-0.20070343E-07
0.16488114E-08
ROW 2
-0.17819171E-03 0.46123480E-02-0.20473042E-04-0.27288958E-04 0.29904249E-05
0.29679128E-05
ROW 3
0.15287678E-04-0.20473042E-04 0.21396008E-02 0.56207062E-05-0.14965068E-04
-0.38072463E-06
ROW 4
0.47254068E-05-0.27288958E-04 0.56207062E-05 0.20722103E-02-0.10696218E-04
-0.30286129E-05
ROW 5
-0.20070348E-07 0.29904249E-05-0.14965068E-04-0.10696218E-04 0.10934106E-02
0.48833491E-05
ROW 6
0.16488110E-08 0.29679128E-05-0.38072463E-06-0.30286129E-05 0.48833491E-05
0.11018975E-02
eigenphases
0.1090938E-02 0.1104027E-02 0.2071585E-02 0.2140078E-02 0.4609725E-02
0.1500790E-01
eigenphase sum 0.260243E-01 scattering length= -0.09601
eps+pi 0.316762E+01 eps+2*pi 0.630921E+01
Iter = 4 c.s. = 0.01402747 (a.u) rmsk= 0.00000000
End of this energy Thu Jan 25 16:01:34 2001
delt cpu = 291.5 tot cpu = 301.2 tot wall = 319.0
Thu Jan 25 16:01:34 CST 2001
290.176u 17.670s 5:25.98 94.4% 0+0k 2+106io 0pf+0w
Thu Jan 25 16:01:34 CST 2001
968.214u 49.069s 17:50.34 95.0% 0+0k 47+284io 0pf+0w