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/dports/science/openmx/openmx3.8/work/large_example/
H A DGGFF.out30436 dyz 0 0.000007054 124.1132 -20.5459
30451 dyz 0 0.000001545 34.7096 21.7978
30466 dyz 0 0.003186700 6.1096 -27.3097
30472 dyz 1 0.000045268 10.8620 177.2460
30495 dyz 0 0.003735110 162.6502 -17.0517
30501 dyz 1 0.000010464 70.2380 66.3760
30524 dyz 0 0.000002606 90.0409 77.4097
30539 dyz 0 0.000011361 95.8153 197.4383
30554 dyz 0 0.000010312 75.0964 -21.9029
30569 dyz 0 0.000001987 49.6077 41.0018
[all …]
H A DNi63-O64.out4016 dyz 0 0.7071 0.7046 0.0543 -0.0030 -0.0018
4054 dyz 0 -0.0487 -0.0007 0.0682 0.7047 -0.6807
4094 dyz 0 0.0009 0.0006 0.7069 0.6722 0.2192
4132 dyz 0 0.7071 -0.6468 -0.0002 0.0001 0.0003
4172 dyz 0 0.7071 -0.7046 -0.0545 0.0006 0.0013
4210 dyz 0 -0.0485 0.0009 -0.0674 0.7047 0.6809
4250 dyz 0 0.7071 -0.7046 -0.0543 0.0030 -0.0018
4288 dyz 0 0.0487 0.0007 -0.0682 -0.7047 0.6807
4328 dyz 0 -0.0000 0.0031 -0.9592 -0.0000 0.2823
4366 dyz 0 -0.0000 -0.2495 0.0052 -0.0000 -0.0074
[all …]
H A DZrB2_2x2.out3355 dyz 0 0.249301991 0.249301991 0.498603981 0.000000000
3361 dyz 1 0.000299625 0.000299625 0.000599250 0.000000000
3385 dyz 0 0.010758857 0.010758857 0.021517714 0.000000000
3409 dyz 0 0.010757879 0.010757879 0.021515757 0.000000000
3435 dyz 0 0.249270791 0.249270791 0.498541582 0.000000000
3441 dyz 1 0.000299100 0.000299100 0.000598200 0.000000000
3465 dyz 0 0.010759372 0.010759372 0.021518745 0.000000000
3489 dyz 0 0.010759025 0.010759025 0.021518049 0.000000000
3515 dyz 0 0.249243788 0.249243788 0.498487575 0.000000000
3521 dyz 1 0.000298210 0.000298210 0.000596419 0.000000000
[all …]
H A DGFRAG.out886 dyz 0 0.004298076 0.004298076 0.008596153 0.000000000
910 dyz 0 0.004890221 0.004890221 0.009780443 0.000000000
934 dyz 0 0.004609437 0.004609437 0.009218873 0.000000000
958 dyz 0 0.004609720 0.004609720 0.009219440 0.000000000
982 dyz 0 0.004889831 0.004889831 0.009779662 0.000000000
1006 dyz 0 0.004298554 0.004298554 0.008597108 0.000000000
1030 dyz 0 0.009331458 0.009331458 0.018662917 0.000000000
1054 dyz 0 0.008118742 0.008118742 0.016237484 0.000000000
1078 dyz 0 0.008975430 0.008975430 0.017950859 0.000000000
1102 dyz 0 0.008975135 0.008975135 0.017950269 0.000000000
[all …]
H A DPt63.out1236 dyz 0 0.878093252 0.878093252 1.756186504 0.000000000
1260 dyz 0 0.878120009 0.878120009 1.756240017 0.000000000
1284 dyz 0 0.764714446 0.764714446 1.529428893 0.000000000
1308 dyz 0 0.878120012 0.878120012 1.756240024 0.000000000
1332 dyz 0 0.836372552 0.836372552 1.672745103 0.000000000
1356 dyz 0 0.828111781 0.828111781 1.656223562 0.000000000
1380 dyz 0 0.764714446 0.764714446 1.529428892 0.000000000
1404 dyz 0 0.878120011 0.878120011 1.756240023 0.000000000
1428 dyz 0 0.878093251 0.878093251 1.756186503 0.000000000
1452 dyz 0 0.878120008 0.878120008 1.756240016 0.000000000
[all …]
/dports/science/openmx/openmx3.8/work/large2_example/
H A DPt500.out6644 dyz 0 0.820626426 0.820626426 1.641252852 0.000000000
6650 dyz 1 0.003237582 0.003237582 0.006475164 0.000000000
6683 dyz 0 0.820626438 0.820626438 1.641252877 0.000000000
6689 dyz 1 0.003237582 0.003237582 0.006475165 0.000000000
6722 dyz 0 0.820626432 0.820626432 1.641252863 0.000000000
6728 dyz 1 0.003237582 0.003237582 0.006475164 0.000000000
6761 dyz 0 0.820626426 0.820626426 1.641252851 0.000000000
6767 dyz 1 0.003237582 0.003237582 0.006475164 0.000000000
6800 dyz 0 0.820626446 0.820626446 1.641252892 0.000000000
6806 dyz 1 0.003237583 0.003237583 0.006475165 0.000000000
[all …]
H A DR-TiO2-1050.out8147 dyz 0 0.268484750 0.268484750 0.536969500 0.000000000
8153 dyz 1 0.003492393 0.003492393 0.006984785 0.000000000
8179 dyz 0 0.268492804 0.268492804 0.536985609 0.000000000
8185 dyz 1 0.003486282 0.003486282 0.006972565 0.000000000
8209 dyz 0 -0.006925821 -0.006925821 -0.013851641 0.000000000
8233 dyz 0 -0.006929225 -0.006929225 -0.013858451 0.000000000
8257 dyz 0 -0.006931920 -0.006931920 -0.013863839 0.000000000
8281 dyz 0 -0.006930121 -0.006930121 -0.013860241 0.000000000
8307 dyz 0 0.268484750 0.268484750 0.536969500 0.000000000
8313 dyz 1 0.003492393 0.003492393 0.006984785 0.000000000
[all …]
H A DGRA1024.out5698 dyz 0 0.009604507 0.009604507 0.019209013 0.000000000
5722 dyz 0 0.009604506 0.009604506 0.019209013 0.000000000
5746 dyz 0 0.009604438 0.009604438 0.019208876 0.000000000
5770 dyz 0 0.009604438 0.009604438 0.019208876 0.000000000
5794 dyz 0 0.009604506 0.009604506 0.019209013 0.000000000
5818 dyz 0 0.009604506 0.009604506 0.019209013 0.000000000
5842 dyz 0 0.009604438 0.009604438 0.019208876 0.000000000
5866 dyz 0 0.009604438 0.009604438 0.019208876 0.000000000
5890 dyz 0 0.009604507 0.009604507 0.019209013 0.000000000
5914 dyz 0 0.009604506 0.009604506 0.019209013 0.000000000
[all …]
H A DSi1000.out5550 dyz 0 0.031078986 0.031078986 0.062157972 0.000000000
5574 dyz 0 0.031075076 0.031075076 0.062150152 0.000000000
5598 dyz 0 0.031080316 0.031080316 0.062160631 0.000000000
5622 dyz 0 0.031080316 0.031080316 0.062160631 0.000000000
5646 dyz 0 0.031078614 0.031078614 0.062157228 0.000000000
5670 dyz 0 0.031078614 0.031078614 0.062157228 0.000000000
5694 dyz 0 0.031078614 0.031078614 0.062157228 0.000000000
5718 dyz 0 0.031078614 0.031078614 0.062157228 0.000000000
5742 dyz 0 0.031078970 0.031078970 0.062157941 0.000000000
5766 dyz 0 0.031077711 0.031077711 0.062155421 0.000000000
[all …]
H A DFe1000.out10849 dyz 0 0.882521465 0.496298852 1.378820317 0.386222614
10873 dyz 0 0.882735546 0.496240484 1.378976030 0.386495061
10897 dyz 0 0.882579868 0.496328563 1.378908431 0.386251304
10921 dyz 0 0.882662225 0.496199181 1.378861406 0.386463044
10945 dyz 0 0.882521466 0.496298852 1.378820317 0.386222614
10969 dyz 0 0.882735546 0.496240484 1.378976030 0.386495062
10993 dyz 0 0.882579868 0.496328564 1.378908432 0.386251304
11017 dyz 0 0.882662225 0.496199182 1.378861407 0.386463044
11041 dyz 0 0.882521466 0.496298852 1.378820318 0.386222615
11065 dyz 0 0.882735547 0.496240484 1.378976031 0.386495062
[all …]
H A DC1000.out5551 dyz 0 0.017543024 0.017543024 0.035086048 0.000000000
5575 dyz 0 0.017552311 0.017552311 0.035104623 0.000000000
5599 dyz 0 0.017553860 0.017553860 0.035107719 0.000000000
5623 dyz 0 0.017553860 0.017553860 0.035107719 0.000000000
5647 dyz 0 0.017551386 0.017551386 0.035102773 0.000000000
5671 dyz 0 0.017551386 0.017551386 0.035102773 0.000000000
5695 dyz 0 0.017551386 0.017551386 0.035102773 0.000000000
5719 dyz 0 0.017551386 0.017551386 0.035102773 0.000000000
5743 dyz 0 0.017542740 0.017542740 0.035085481 0.000000000
5767 dyz 0 0.017553403 0.017553403 0.035106805 0.000000000
[all …]
/dports/science/openmx/openmx3.8/work/negf_example/
H A Dnegf-au-chain-nc.out1389 dyz 0 0.000067390 180.0000 75.1937
1395 dyz 1 0.000005699 180.0000 216.9355
1416 dyz 0 0.000006443 0.0000 94.4027
1422 dyz 1 0.000000873 180.0000 205.7166
1443 dyz 0 0.000022051 0.0000 129.7910
1449 dyz 1 0.000000384 180.0000 -11.7351
1470 dyz 0 0.000001972 180.0000 269.1453
1476 dyz 1 0.000000009 0.0024 103.5573
1497 dyz 0 0.000002953 0.0000 77.6635
1503 dyz 1 0.000000008 179.9988 209.5540
[all …]
/dports/science/openmx/openmx3.8/work/wf_example/
H A DsymGra.out1839 … 0 dyz 0.00000 0.00000 0.00005 0.00000 -0.00000 0.00000 -0.00000 0.00000
1852 … 0 dyz -0.00000 0.00000 -0.00005 0.00000 -0.00000 0.00000 0.00000 0.00000
1871 … 0 dyz -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00008 0.00000
2031 0 dyz -0.00000 0.00000 -0.00000 0.00000
2044 0 dyz -0.00000 0.00000 -0.00000 0.00000
2265 0 dyz -0.00000 -0.00000 -0.00000 -0.00000
2278 0 dyz -0.00000 -0.00000 -0.00000 -0.00000
2499 0 dyz -0.00000 0.00000 -0.00000 0.00000
2512 0 dyz 0.00000 0.00000 0.00000 -0.00000
2552 dyz 0 0.009927358 0.009927358 0.019854716 0.000000000
[all …]
/dports/science/openmx/openmx3.8/work/input_example/
H A DCr2.out277 dyz 0 0.986823558 0.013165270 0.999988828 0.973658288 138.0004 259.0041
297 dyz 0 0.986823558 0.013165270 0.999988828 0.973658288 41.9996 79.0041
330 dyz 0 0.000055692 54.8288 38.4736
347 dyz 0 0.000055691 125.1712 218.4731
380 … 0 dyz -0.58027 -0.52771 -0.23767 0.18367 0.32907 -0.38469 -0.11534 -0.15796
396 … 0 dyz 0.00292 -0.00011 0.00044 -0.00079 -0.00021 0.00119 -0.00450 -0.00299
412 … 0 dyz -0.00600 0.00027 -0.00110 0.00158 0.00005 -0.00000 0.00001 -0.00001
428 … 0 dyz 0.00002 -0.00001 -0.00001 0.00006 0.00198 -0.00052 -0.00138 0.00595
444 … 0 dyz 0.00390 -0.00149 0.00007 -0.00059 -0.00145 0.00031 0.00096 -0.00437
460 … 0 dyz 0.01022 0.19331 -0.50458 -0.04944 0.05988 0.29566 -0.78380 -0.00726
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/u_sodft/
H A Du_sodft.out910 31 -0.561044 0.161707 1 U dyz 25 -0.375997 0.108372 1 U dyz
941 105 0.006733 0.478494 1 U dyz 31 0.114393 0.287353 1 U dyz
952 25 0.230114 0.216119 1 U dyz 105 -0.014663 -0.263000 1 U dyz
1084 25 0.125613 0.255221 1 U dyz 43 -0.122747 -0.249397 1 U dyz
1094 99 -0.001400 -0.292986 1 U dyz 117 0.001368 0.286300 1 U dyz
1381 111 0.001597 1.367966 1 U dyz 117 -0.001404 -1.202795 1 U dyz
1411 37 1.088073 -0.056795 1 U dyz 111 -0.146906 -1.058229 1 U dyz
1453 37 0.362714 -0.798437 1 U dyz 43 -0.299040 0.658274 1 U dyz
1460 111 0.003264 -1.691194 1 U dyz 117 -0.002691 1.394310 1 U dyz
1472 37 -0.894061 -0.499375 1 U dyz 43 0.737111 0.411711 1 U dyz
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/u_sodft/
H A Du_sodft.out910 31 -0.561044 0.161707 1 U dyz 25 -0.375997 0.108372 1 U dyz
941 105 0.006733 0.478494 1 U dyz 31 0.114393 0.287353 1 U dyz
952 25 0.230114 0.216119 1 U dyz 105 -0.014663 -0.263000 1 U dyz
1084 25 0.125613 0.255221 1 U dyz 43 -0.122747 -0.249397 1 U dyz
1094 99 -0.001400 -0.292986 1 U dyz 117 0.001368 0.286300 1 U dyz
1381 111 0.001597 1.367966 1 U dyz 117 -0.001404 -1.202795 1 U dyz
1411 37 1.088073 -0.056795 1 U dyz 111 -0.146906 -1.058229 1 U dyz
1453 37 0.362714 -0.798437 1 U dyz 43 -0.299040 0.658274 1 U dyz
1460 111 0.003264 -1.691194 1 U dyz 117 -0.002691 1.394310 1 U dyz
1472 37 -0.894061 -0.499375 1 U dyz 43 0.737111 0.411711 1 U dyz
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/nwxc_ad_nwdft_4sb/
H A Dnwxc_ad_nwdft_4sb.out1746 38 1.725505 1 Sb dyz 32 -0.570985 1 Sb dyz
1820 32 0.529029 1 Sb dyz 26 -0.195735 1 Sb dyz
1844 32 1.686007 1 Sb dyz 26 -0.623806 1 Sb dyz
2215 32 0.593235 1 Sb dyz 26 -0.219130 1 Sb dyz
2221 32 1.516745 1 Sb dyz 26 -0.560257 1 Sb dyz
3397 32 1.826524 1 Sb dyz 26 -0.673363 1 Sb dyz
3630 32 1.646356 1 Sb dyz 26 -0.606666 1 Sb dyz
4308 38 1.769340 1 Sb dyz 32 -0.556908 1 Sb dyz
4576 32 1.827738 1 Sb dyz 26 -0.675170 1 Sb dyz
4711 38 1.725955 1 Sb dyz 32 -0.567661 1 Sb dyz
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/nwxc_ad_nwdft_4sb/
H A Dnwxc_ad_nwdft_4sb.out1746 38 1.725505 1 Sb dyz 32 -0.570985 1 Sb dyz
1820 32 0.529029 1 Sb dyz 26 -0.195735 1 Sb dyz
1844 32 1.686007 1 Sb dyz 26 -0.623806 1 Sb dyz
2215 32 0.593235 1 Sb dyz 26 -0.219130 1 Sb dyz
2221 32 1.516745 1 Sb dyz 26 -0.560257 1 Sb dyz
3397 32 1.826524 1 Sb dyz 26 -0.673363 1 Sb dyz
3630 32 1.646356 1 Sb dyz 26 -0.606666 1 Sb dyz
4308 38 1.769340 1 Sb dyz 32 -0.556908 1 Sb dyz
4576 32 1.827738 1 Sb dyz 26 -0.675170 1 Sb dyz
4711 38 1.725955 1 Sb dyz 32 -0.567661 1 Sb dyz
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/xc/
H A Dxc_eval_basis.F792 d2ang(n,dyz,k2(dyz)) = fac2(dyz) * ang(n,k)
1054 d2chi(n,dyz,1) = drad(dyz,n)
1067 d2chi(n,dyz,1) = drad(dyz,n)
1581 v(dyz,Ax) = ang(n,Ax)*drad(dyz,n)
1587 v(dyz,Ay) = ang(n,Ay)*drad(dyz,n)
1593 v(dyz,Az) = ang(n,Az)*drad(dyz,n)
2198 d2chi(n,dyz,iang ) = d2chi(n,dyz,iang )
2219 d2chi(n,dyz,iang+1) = d2chi(n,dyz,iang+1)
2240 d2chi(n,dyz,iang+2) = d2chi(n,dyz,iang+2)
2283 d2chi(n,dyz,iang ) = d2chi(n,dyz,iang )
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/xc/
H A Dxc_eval_basis.F792 d2ang(n,dyz,k2(dyz)) = fac2(dyz) * ang(n,k)
1054 d2chi(n,dyz,1) = drad(dyz,n)
1067 d2chi(n,dyz,1) = drad(dyz,n)
1581 v(dyz,Ax) = ang(n,Ax)*drad(dyz,n)
1587 v(dyz,Ay) = ang(n,Ay)*drad(dyz,n)
1593 v(dyz,Az) = ang(n,Az)*drad(dyz,n)
2198 d2chi(n,dyz,iang ) = d2chi(n,dyz,iang )
2219 d2chi(n,dyz,iang+1) = d2chi(n,dyz,iang+1)
2240 d2chi(n,dyz,iang+2) = d2chi(n,dyz,iang+2)
2283 d2chi(n,dyz,iang ) = d2chi(n,dyz,iang )
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/dft_mo3co/
H A Ddft_mo3co.out1723 26 -0.150134 1 Mo dyz 32 -0.078745 1 Mo dyz
1790 32 2.135691 1 Mo dyz 26 -1.133774 1 Mo dyz
1802 26 -0.578318 1 Mo dyz 38 -0.566119 1 Mo dyz
2121 26 -0.099562 1 Mo dyz 32 -0.052220 1 Mo dyz
2169 26 -1.018046 1 Mo dyz 38 -0.996572 1 Mo dyz
2180 26 0.795490 1 Mo dyz 38 0.778710 1 Mo dyz
2191 32 -0.201436 1 Mo dyz 26 0.106937 1 Mo dyz
2650 26 0.299864 1 Mo dyz 32 0.122666 1 Mo dyz
2658 26 1.307414 1 Mo dyz 32 0.534832 1 Mo dyz
2787 26 -0.446706 1 Mo dyz 32 -0.367534 1 Mo dyz
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/dft_mo3co/
H A Ddft_mo3co.out1723 26 -0.150134 1 Mo dyz 32 -0.078745 1 Mo dyz
1790 32 2.135691 1 Mo dyz 26 -1.133774 1 Mo dyz
1802 26 -0.578318 1 Mo dyz 38 -0.566119 1 Mo dyz
2121 26 -0.099562 1 Mo dyz 32 -0.052220 1 Mo dyz
2169 26 -1.018046 1 Mo dyz 38 -0.996572 1 Mo dyz
2180 26 0.795490 1 Mo dyz 38 0.778710 1 Mo dyz
2191 32 -0.201436 1 Mo dyz 26 0.106937 1 Mo dyz
2650 26 0.299864 1 Mo dyz 32 0.122666 1 Mo dyz
2658 26 1.307414 1 Mo dyz 32 0.534832 1 Mo dyz
2787 26 -0.446706 1 Mo dyz 32 -0.367534 1 Mo dyz
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/nwxc_mx_nwdft_4sb/
H A Dnwxc_mx_nwdft_4sb.out2459 32 1.819654 1 Sb dyz 26 -0.671882 1 Sb dyz
3089 32 1.824383 1 Sb dyz 26 -0.673658 1 Sb dyz
3695 32 1.775115 1 Sb dyz 26 -0.654113 1 Sb dyz
4731 32 1.783266 1 Sb dyz 26 -0.658742 1 Sb dyz
4850 38 1.662654 1 Sb dyz 32 -0.546842 1 Sb dyz
5048 38 1.762311 1 Sb dyz 32 -0.561374 1 Sb dyz
5592 32 -0.587507 1 Sb dyz 26 0.216138 1 Sb dyz
6005 32 1.774038 1 Sb dyz 26 -0.655354 1 Sb dyz
6294 38 1.744584 1 Sb dyz 32 -0.555740 1 Sb dyz
6599 32 1.790914 1 Sb dyz 26 -0.661362 1 Sb dyz
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/nwxc_mx_nwdft_4sb/
H A Dnwxc_mx_nwdft_4sb.out2459 32 1.819654 1 Sb dyz 26 -0.671882 1 Sb dyz
3089 32 1.824383 1 Sb dyz 26 -0.673658 1 Sb dyz
3695 32 1.775115 1 Sb dyz 26 -0.654113 1 Sb dyz
4731 32 1.783266 1 Sb dyz 26 -0.658742 1 Sb dyz
4850 38 1.662654 1 Sb dyz 32 -0.546842 1 Sb dyz
5048 38 1.762311 1 Sb dyz 32 -0.561374 1 Sb dyz
5592 32 -0.587507 1 Sb dyz 26 0.216138 1 Sb dyz
6005 32 1.774038 1 Sb dyz 26 -0.655354 1 Sb dyz
6294 38 1.744584 1 Sb dyz 32 -0.555740 1 Sb dyz
6599 32 1.790914 1 Sb dyz 26 -0.661362 1 Sb dyz
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/nwxc_ad_nwdft_1xe/
H A Dnwxc_ad_nwdft_1xe.out1347 32 1.822766 1 Xe dyz 26 -0.732412 1 Xe dyz
1664 32 1.843081 1 Xe dyz 26 -0.739262 1 Xe dyz
2003 32 1.805110 1 Xe dyz 26 -0.724064 1 Xe dyz
2348 32 1.759535 1 Xe dyz 26 -0.704536 1 Xe dyz
2459 38 1.731554 1 Xe dyz 32 0.591535 1 Xe dyz
2655 32 1.748218 1 Xe dyz 26 -0.700034 1 Xe dyz
3004 32 1.763358 1 Xe dyz 26 -0.707320 1 Xe dyz
3013 32 -0.550970 1 Xe dyz 26 0.221006 1 Xe dyz
4005 32 1.783727 1 Xe dyz 26 -0.715294 1 Xe dyz
4346 32 1.813971 1 Xe dyz 26 -0.727426 1 Xe dyz
[all …]

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