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dft_tools/test/plovasp/proj_shell/one_site/LOCPROJ

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Fixed 'proj_shell' test suite This test suite is based on V d-projectors in SrVO3. The data have been recalculated to obtain the correct format of LOCPROJ. Also, some small but important changes are introduced to the LOCPROJ parser and class ElectronicStructure. Specifically, eigenvalues, Fermi-weights, and Fermi level are now read from LOCPROJ instead of EIGENVAL and DOSCAR. Besides, LOCPROJ now provides the value of NCDIJ instead of NSPIN. Basically, with these changes EIGENVAL and DOSCAR are no longer needed. Although corresponding parseres will remain in 'vaspio.py' they will not be used for standard operations.
2016-03-24 19:25:34 +01:00
1 27 32 5 5.6022091 # of spin, # of k-points, # of bands, # of proj
Fixed tests to pass with new LOCPROJ
2015-11-30 20:18:17 +01:00
ISITE: 2 R= 0.0000000 0.0000000 0.0000000 Hydrogen-like : dxy
ISITE: 2 R= 0.0000000 0.0000000 0.0000000 Hydrogen-like : dyz
ISITE: 2 R= 0.0000000 0.0000000 0.0000000 Hydrogen-like : dz2
ISITE: 2 R= 0.0000000 0.0000000 0.0000000 Hydrogen-like : dxz
ISITE: 2 R= 0.0000000 0.0000000 0.0000000 Hydrogen-like : dx2-y2
Fixed 'proj_shell' test suite This test suite is based on V d-projectors in SrVO3. The data have been recalculated to obtain the correct format of LOCPROJ. Also, some small but important changes are introduced to the LOCPROJ parser and class ElectronicStructure. Specifically, eigenvalues, Fermi-weights, and Fermi level are now read from LOCPROJ instead of EIGENVAL and DOSCAR. Besides, LOCPROJ now provides the value of NCDIJ instead of NSPIN. Basically, with these changes EIGENVAL and DOSCAR are no longer needed. Although corresponding parseres will remain in 'vaspio.py' they will not be used for standard operations.
2016-03-24 19:25:34 +01:00
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orbital 1 26 15 -0.2378721761 1.0000000000
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2 -0.1239057818 0.3035287135
3 0.0395950305 -0.0969188160
4 0.0631665310 -0.1543778467
5 -0.0074223108 0.0182262116
orbital 1 26 16 -0.2378721692 1.0000000000
1 -0.0684204333 0.0629580698
2 0.2806943558 -0.2589361062
3 0.0144816228 -0.0133254759
4 0.3491148055 -0.3218942140
5 0.0769625593 -0.0709773689
orbital 1 26 17 2.7101360707 1.0000000000
1 0.0151126576 -0.0067445268
2 0.0193449923 -0.0086333002
3 -0.0739126799 0.0329859949
4 0.0042323343 -0.0018887733
5 0.0665751296 -0.0297111039
orbital 1 26 18 2.7101360737 1.0000000000
1 -0.0077344224 0.0127428460
2 0.0035692875 -0.0058804873
3 0.0378273571 -0.0623224544
4 0.0113037103 -0.0186233341
5 0.0419967778 -0.0691912656
orbital 1 26 19 3.0297424173 1.0000000000
1 0.0000000001 -0.0000000005
2 0.0000000001 -0.0000000006
3 -0.0000000000 0.0000000001
4 0.0000000001 -0.0000000003
5 -0.0000000002 0.0000000009
orbital 1 26 20 6.4002579183 0.0027008007
1 -0.1173207942 0.3464681169
2 0.1173223748 -0.3464727850
3 0.0000000807 -0.0000002383
4 -0.1173223500 0.3464727115
5 -0.0000000009 0.0000000028
orbital 1 26 21 6.4468297552 0.0000000000
1 0.0023698038 -0.0073899863
2 0.1408276477 -0.4391675751
3 0.0001840398 -0.0005739089
4 0.1384579029 -0.4317777728
5 -0.0125224867 0.0390510769
orbital 1 26 22 6.4468301610 0.0000000000
1 -0.4681659752 0.2442780329
2 -0.2281214665 0.1190283776
3 -0.0363580612 0.0189707841
4 0.2400384875 -0.1252465136
5 -0.0005343307 0.0002788063
orbital 1 26 23 9.8449521447 0.0000000000
1 -0.0009103975 -0.0002111165
2 0.0159060290 0.0036885256
3 0.0310320016 0.0071961630
4 0.0168164281 0.0038996425
5 0.6439676417 0.1493327572
orbital 1 26 24 9.8449526509 0.0000000000
1 -0.0092009385 -0.0170720856
2 -0.0049844480 -0.0092485046
3 0.3136250821 0.5819226195
4 0.0042164876 0.0078235757
5 -0.0151132060 -0.0280421280
orbital 1 26 25 11.3939399398 0.0000000000
1 -0.0051079710 -0.0724273803
2 0.0051079705 0.0724273737
3 -0.0000000001 -0.0000000019
4 -0.0051079703 -0.0724273744
5 0.0000000000 0.0000000006
orbital 1 26 26 11.5153814287 0.0000000000
1 0.0001699964 0.0001494106
2 0.0461477460 0.0405392465
3 -0.0000026659 -0.0000023430
4 0.0459777490 0.0403898355
5 0.0008345091 0.0007330876
orbital 1 26 27 11.5153814471 0.0000000000
1 -0.0527243459 -0.0472477846
2 -0.0262161657 -0.0234931163
3 0.0008272037 0.0007412808
4 0.0265081665 0.0237546561
5 0.0000026465 0.0000023704
orbital 1 26 28 12.8153679749 0.0000000000
1 0.0057590558 0.0005077251
2 0.0578681116 0.0050989331
3 -0.0025023788 -0.0002206127
4 0.0521090557 0.0045912080
5 0.0275894799 0.0024309225
orbital 1 26 29 12.8153679801 0.0000000000
1 0.0626295837 0.0118530307
2 0.0263952391 0.0049957163
3 -0.0272133000 -0.0051502828
4 -0.0362343438 -0.0068573141
5 -0.0024682915 -0.0004670105
orbital 1 26 30 15.0673112480 0.0000000000
1 -0.0776384318 0.0688253080
2 0.0776386381 -0.0688259459
3 -0.0000001045 0.0000001551
4 -0.0776389879 0.0688257688
5 -0.0000001236 0.0000001527
orbital 1 26 31 17.2578563143 0.0000000000
1 -0.0430846595 -0.0539773727
2 0.0430874313 0.0539715705
3 -0.0000015049 0.0000019369
4 -0.0430914563 -0.0539712592
5 -0.0000009745 0.0000002146
orbital 1 26 32 18.8701533187 0.0000000000
1 -0.0316125928 -0.0310278876
2 -0.0202759463 -0.1023989519
3 0.0139431941 0.0136829632
4 0.0113420545 -0.0713737159
5 -0.0022726302 -0.0442446333
orbital 1 27 1 -34.3556275198 1.0000000000
1 -0.0161001744 -0.0122742606
2 -0.0160998564 -0.0122740145
3 -0.0000010445 -0.0000007918
4 -0.0160996708 -0.0122738797
5 -0.0000003990 -0.0000003046
orbital 1 27 2 -34.3552543610 1.0000000000
1 -0.0019801839 -0.0002266141
2 -0.0081585656 -0.0009334137
3 -0.0075954210 -0.0008692357
4 0.0101398143 0.0011601475
5 -0.0405154352 -0.0046354678
orbital 1 27 3 -34.3552543434 1.0000000000
1 -0.0072316528 0.0077950003
2 0.0047905364 -0.0051637949
3 -0.0277351094 0.0298956838
4 0.0024423056 -0.0026324877
5 0.0051993506 -0.0056047066
orbital 1 27 4 -29.1153378868 1.0000000000
1 0.1239807368 0.1230719280
2 0.1239807564 0.1230719455
3 0.0000000006 -0.0000000738
4 0.1239807464 0.1230719510
5 0.0000000067 0.0000000107
orbital 1 27 5 -13.7053947946 1.0000000000
1 0.0831898187 0.0625248217
2 0.0831898127 0.0625248233
3 0.0000000091 0.0000000125
4 0.0831898140 0.0625248199
5 -0.0000000057 -0.0000000037
orbital 1 27 6 -13.1555603270 1.0000000000
1 0.0656031433 -0.0522588664
2 -0.0444617989 0.0354183713
3 0.2814027289 -0.2241628377
4 -0.0211413548 0.0168404944
5 -0.0577536980 0.0460086122
orbital 1 27 7 -13.1555603140 1.0000000000
1 0.0076182795 -0.0154366023
2 0.0283350962 -0.0574186308
3 0.0326783901 -0.0662148388
4 -0.0359533805 0.0728552306
5 0.1592121247 -0.3226266782
orbital 1 27 8 -11.2535327266 1.0000000000
1 -0.0716360874 0.1874421634
2 0.0404983038 -0.1060278316
3 0.0173669144 -0.0454420639
4 0.0311377871 -0.0814143303
5 -0.0013101770 0.0034451139
orbital 1 27 9 -11.2535327241 1.0000000000
1 -0.0146461232 0.0040791084
2 -0.1600093885 0.0448600478
3 0.0035506925 -0.0009889124
4 0.1746555025 -0.0489391590
5 0.0468425279 -0.0131289301
orbital 1 27 10 -10.9104119671 1.0000000000
1 -0.0765173876 -0.0020006537
2 -0.0765173852 -0.0020006542
3 -0.0000000013 -0.0000000037
4 -0.0765173844 -0.0020006516
5 -0.0000000002 -0.0000000004
orbital 1 27 11 -1.2692127171 1.0000000000
1 0.1914004247 0.0256905770
2 0.1914004156 0.0256905794
3 -0.0000000669 -0.0000000022
4 0.1914004138 0.0256905750
5 0.0000000238 0.0000000037
orbital 1 27 12 -0.7076273133 1.0000000000
1 -0.0133490008 -0.0142498975
2 0.0459110073 0.0490086579
3 0.1149325330 0.1226890683
4 -0.0325618821 -0.0347586366
5 -0.3900784086 -0.4163961969
orbital 1 27 13 -0.7076272744 1.0000000000
1 -0.0645663618 -0.0149273763
2 0.0158079776 0.0036548786
3 0.5559038297 0.1285218207
4 0.0487586095 0.0112725568
5 0.1637932483 0.0378664757
orbital 1 27 14 -0.5032019916 1.0000000000
1 -0.3320093347 -0.0923470470
2 -0.3320092775 -0.0923470423
3 0.0000000946 0.0000000119
4 -0.3320092774 -0.0923470329
5 -0.0000000377 -0.0000000125
orbital 1 27 15 -0.2378721747 1.0000000000
1 0.4265448419 -0.2671676528
2 -0.2137963578 0.1338484786
3 0.0902809160 -0.0565477261
4 -0.2127485422 0.1333192016
5 -0.0001280414 0.0000646771
orbital 1 27 16 -0.2378721697 1.0000000000
1 -0.0006776647 -0.0000108772
2 -0.4330048044 -0.0469264897
3 -0.0001434327 -0.0000022963
4 0.4336824753 0.0469373708
5 -0.1059090338 -0.0114701480
orbital 1 27 17 2.7101360707 1.0000000000
1 0.0003059702 0.0018593148
2 -0.0032725860 -0.0198945468
3 0.0014964334 0.0090934996
4 0.0029666156 0.0180352316
5 -0.0176175892 -0.1071020430
orbital 1 27 18 2.7101360724 1.0000000000
1 0.0220002945 0.0029187094
2 -0.0093824646 -0.0012446340
3 0.1075985942 0.0142747647
4 -0.0126178303 -0.0016740754
5 0.0091356793 0.0012126106
orbital 1 27 19 3.0297424190 1.0000000000
1 -0.0000000000 0.0000000000
2 -0.0000000000 0.0000000002
3 0.0000000001 -0.0000000000
4 -0.0000000001 -0.0000000003
5 0.0000000001 -0.0000000014
orbital 1 27 20 6.4002579160 0.0027007589
1 -0.3642055242 0.0340391901
2 -0.3642104346 0.0340396490
3 -0.0000002503 0.0000000234
4 -0.3642103279 0.0340396391
5 0.0000000047 -0.0000000004
orbital 1 27 21 6.4468297556 0.0000000000
1 0.0045264029 0.0024143440
2 -0.4057949420 -0.2164373567
3 -0.0003515202 -0.0001874978
4 0.4012687109 0.2140231043
5 0.0361867762 0.0193008027
orbital 1 27 22 6.4468301630 0.0000000000
1 0.4209459742 -0.3188879574
2 -0.2069290593 0.1567591643
3 -0.0326909270 0.0247650378
4 -0.2140115135 0.1621247012
5 -0.0003175601 0.0002405777
orbital 1 27 23 9.8449521442 0.0000000000
1 0.0002233251 0.0009035371
2 0.0039184219 0.0158530963
3 0.0076123056 0.0307981625
4 -0.0041417469 -0.0167566336
5 0.1586215926 0.6417492361
orbital 1 27 24 9.8449526512 0.0000000000
1 -0.0186038001 0.0054789725
2 0.0100750961 -0.0029672015
3 -0.6341329533 0.1867573845
4 0.0085286994 -0.0025117697
5 0.0304326004 -0.0089627500
orbital 1 27 25 11.3939399398 0.0000000000
1 -0.0465423076 -0.0557281819
2 -0.0465423024 -0.0557281779
3 0.0000000018 0.0000000020
4 -0.0465423045 -0.0557281807
5 -0.0000000000 -0.0000000000
orbital 1 27 26 11.5153814288 0.0000000000
1 -0.0002622112 -0.0002811338
2 -0.0417062269 -0.0446781909
3 -0.0000041150 -0.0000044121
4 0.0419684373 0.0449593240
5 -0.0007579579 -0.0008119719
orbital 1 27 27 11.5153814471 0.0000000000
1 0.0388264074 -0.0591998592
2 -0.0195956695 0.0298783951
3 0.0006091560 -0.0009287997
4 -0.0192307280 0.0293214488
5 -0.0000033051 0.0000050434
orbital 1 27 28 12.8153679747 0.0000000000
1 0.0011721515 -0.0009603283
2 -0.0434616773 0.0355835580
3 0.0005093140 -0.0004172739
4 0.0422895253 -0.0346232292
5 -0.0215120206 0.0176124626
orbital 1 27 29 12.8153679798 0.0000000000
1 -0.0569779984 -0.0291134818
2 0.0273206120 0.0139592505
3 -0.0247576185 -0.0126501545
4 0.0296573861 0.0151542298
5 -0.0005862154 -0.0002997788
orbital 1 27 30 15.0673112509 0.0000000000
1 -0.0299291782 -0.0993418430
2 -0.0299287879 -0.0993425492
3 0.0000002127 0.0000002739
4 -0.0299293779 -0.0993440464
5 0.0000003248 0.0000004021
orbital 1 27 31 17.2578563248 0.0000000000
1 -0.0604379084 -0.0334135838
2 -0.0604411984 -0.0334141008
3 0.0000022027 -0.0000012903
4 -0.0604509617 -0.0334048306
5 0.0000024922 -0.0000024784
orbital 1 27 32 18.8701491743 0.0000000000
1 -0.0692152264 0.0542388945
2 0.0693401187 -0.0722238361
3 -0.0305249666 0.0239205522
4 -0.0001285298 0.0179839163
5 0.0176882885 -0.0229694903
Fixed tests to pass with new LOCPROJ
2015-11-30 20:18:17 +01:00
Reference in New Issue Copy Permalink