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This commit is contained in:
Emmanuel Giner 2018-12-05 18:14:12 +01:00
parent a77310d625
commit 633d185990
32 changed files with 584 additions and 0 deletions
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3
Data/data_formaldehyde/data_AVDZ_Fl Normal file
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# state LDA_HF LDA_PSI PBE_HF PBE_PSI
1 -0.1653931736 -0.1635186501 -0.1596029474 -0.1578735470
2 -0.1646550689 -0.1635600639 -0.1579530112 -0.1569116160

3
Data/data_formaldehyde/data_AVDZ_Fl_0.000001 Normal file
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# state LDA_HF LDA_PSI PBE_HF PBE_PSI
1 -0.1653982891 -0.1635195467 -0.1599416714 -0.1582104494
2 -0.1646542710 -0.1635449185 -0.1582939554 -0.1572392377

3
Data/data_formaldehyde/data_AVDZ_ST Normal file
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# state LDA_HF LDA_PSI PBE_HF PBE_PSI :: WARNING these calculations where performed with 0.00000001 theshold
1 -0.1666500827 -0.1646645245 -0.1617831399 -0.1599890063
2 -0.1654560656 -0.1642536211 -0.1590546394 -0.1578542327

3
Data/data_formaldehyde/data_AVDZ_ST_0.000001 Normal file
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# state LDA_HF LDA_PSI PBE_HF PBE_PSI
1 -0.1666529417 -0.1647191821 -0.1622631540 -0.1605206789
2 -0.1654554529 -0.1643112936 -0.1595681204 -0.1584213348

9
Data/data_formaldehyde/data_AVDZ_Si Normal file
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# state LDA_HF LDA_PSI PBE_HF PBE_PSI
1 -0.1668849997 -0.1649302673 -0.1630844957 -0.1612760685
2 -0.1657815746 -0.1649642038 -0.1613255174 -0.1604752345
3 -0.1664009214 -0.1606385366 -0.1577345413 -0.1548621377
4 -0.1647712274 -0.1601156683 -0.1570076462 -0.1546711779
5 -0.1679309928 -0.1612479881 -0.1583527655 -0.1548085431
6 -0.1669150110 -0.1610923611 -0.1577673401 -0.1547626136
7 -0.1652158395 -0.1647179783 -0.1607978397 -0.1602715230
8 -0.1656152394 -0.1642909093 -0.1632280803 -0.1620115907

9
Data/data_formaldehyde/data_AVDZ_Si_0.000001 Normal file
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# state LDA_HF LDA_PSI PBE_HF PBE_PSI
1 -0.1669033743 -0.1649264791 -0.1632325418 -0.1613998861
2 -0.1657822419 -0.1649223630 -0.1614147671 -0.1605198023
3 -0.1663894757 -0.1604648968 -0.1578332221 -0.1549086262
4 -0.1647592738 -0.1600285751 -0.1571076213 -0.1547259914
5 -0.1679155625 -0.1611513607 -0.1584630599 -0.1548742803
6 -0.1668981186 -0.1608133989 -0.1579880754 -0.1549615787
7 -0.1652147775 -0.1646671575 -0.1608365401 -0.1602567520
8 -0.1656258694 -0.1642746737 -0.1633582454 -0.1621024032

3
Data/data_formaldehyde/data_AVTZ_Fl Normal file
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# state LDA_HF LDA_PSI PBE_HF PBE_PSI
1 -0.0960228615 -0.0942520478 -0.0992274737 -0.0977258903
2 -0.0956347973 -0.0941996941 -0.0985689397 -0.0973773697

3
Data/data_formaldehyde/data_AVTZ_Fl_0.000001 Normal file
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# state LDA_HF LDA_PSI PBE_HF PBE_PSI
1 -0.0960372011 -0.0941790680 -0.0991866612 -0.0976089587
2 -0.0956415951 -0.0941236836 -0.0985421217 -0.0972780373

3
Data/data_formaldehyde/data_AVTZ_ST Normal file
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# state LDA_HF LDA_PSI PBE_HF PBE_PSI :: WARNING these calculations where performed with 0.00000001 theshold
1 -0.0963513168 -0.0942944761 -0.0990040859 -0.0972881887
2 -0.0958118263 -0.0940501596 -0.0978198803 -0.0963503418

3
Data/data_formaldehyde/data_AVTZ_ST_0.000001 Normal file
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# state LDA_HF LDA_PSI PBE_HF PBE_PSI
1 -0.0963556472 -0.0945150994 -0.0996787710 -0.0981158591
2 -0.0958152853 -0.0943401947 -0.0986273534 -0.0973608675

9
Data/data_formaldehyde/data_AVTZ_Si Normal file
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# state LDA_HF LDA_PSI PBE_HF PBE_PSI
1 -0.0966135810 -0.0946762910 -0.1000431611 -0.0983540978
2 -0.0961377975 -0.0946497913 -0.0994436430 -0.0981339150
3 -0.0984480461 -0.0937322874 -0.0979548206 -0.0957404918
4 -0.0982504998 -0.0934820081 -0.0978245943 -0.0955591832
5 -0.1012965586 -0.0949225602 -0.0992479295 -0.0957435300
6 -0.1018824952 -0.0941319260 -0.0993953710 -0.0953790066
7 -0.0958233835 -0.0944827237 -0.0991990327 -0.0980022589
8 -0.0961338354 -0.0945274215 -0.1004600810 -0.0990331389

9
Data/data_formaldehyde/data_AVTZ_Si_0.000001 Normal file
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# state LDA_HF LDA_PSI PBE_HF PBE_PSI
1 -0.0966347419 -0.0948155534 -0.1004623040 -0.0988581848
2 -0.0961533255 -0.0948179036 -0.0999307805 -0.0987415947
3 -0.0984488822 -0.0938487546 -0.0984882075 -0.0963987322
4 -0.0982421027 -0.0935013789 -0.0983487921 -0.0962136601
5 -0.1012906861 -0.0949180338 -0.0997310394 -0.0963195951
6 -0.1018798337 -0.0941018947 -0.0998941780 -0.0959878159
7 -0.0958340016 -0.0946426514 -0.0996491560 -0.0985651179
8 -0.0961493211 -0.0947007954 -0.1010497047 -0.0997617722

49
Data/data_water/data_AVDZ_Si_state_1 Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000000001 0.0000000001 -0.1008887636 -0.0999632135
0.0000000001 0.000000001 -0.1008889042 -0.0999648043
0.0000000001 0.00000001 -0.1008906267 -0.0999755737
0.0000000001 0.0000001 -0.1009037281 -0.1000328865
0.0000000001 0.000001 -0.1009378134 -0.1002259239
0.0000000001 0.00001 -0.1009679365 -0.1007681802
0.0000000001 0.0001 -0.1013976496 -0.1026199936
0.0000000001 0.001 -0.1017051815 -0.1062991876
0.0000000001 0.9 -0.1024816874 -0.1070902801
0.00000001 0.0000000001 -0.1008891299 -0.0999632721
0.00000001 0.000000001 -0.1008892705 -0.0999648628
0.00000001 0.00000001 -0.1008909932 -0.0999756323
0.00000001 0.0000001 -0.1009040951 -0.1000329451
0.00000001 0.000001 -0.1009381816 -0.1002259828
0.00000001 0.00001 -0.1009683195 -0.1007682402
0.00000001 0.0001 -0.1013980374 -0.1026200557
0.00000001 0.001 -0.1017055790 -0.1062992587
0.00000001 0.9 -0.1024820585 -0.1070903458
0.0000001 0.0000001 -0.1009049680 -0.1000329451
0.0000001 0.000001 -0.1009390604 -0.1002259842
0.0000001 0.00001 -0.1009692829 -0.1007682458
0.0000001 0.0001 -0.1013990419 -0.1026200799
0.0000001 0.001 -0.1017066705 -0.1062993423
0.0000001 0.9 -0.1024830978 -0.1070903732
0.000001 0.0000001 -0.1009120073 -0.1000338607
0.000001 0.000001 -0.1009461229 -0.1002269068
0.000001 0.00001 -0.1009765671 -0.1007691868
0.000001 0.0001 -0.1014063959 -0.1026210591
0.000001 0.001 -0.1017142081 -0.1063004865
0.000001 0.9 -0.1024906141 -0.1070914459
0.00001 0.0000001 -0.1009621435 -0.1000465962
0.00001 0.000001 -0.1009962880 -0.1002396646
0.00001 0.00001 -0.1010271596 -0.1007820356
0.00001 0.0001 -0.1014567633 -0.1026337023
0.00001 0.001 -0.1017644691 -0.1063130558
0.00001 0.9 -0.1025405807 -0.1071051209
0.0001 0.0000001 -0.1009715122 -0.1000375090
0.0001 0.000001 -0.1010057998 -0.1002306387
0.0001 0.00001 -0.1010397760 -0.1007731798
0.0001 0.0001 -0.1014718257 -0.1026264817
0.0001 0.001 -0.1017827667 -0.1063078597
0.0001 0.9 -0.1025482474 -0.1070950700
0.001 0.0000001 -0.1008653878 -0.0999209873
0.001 0.000001 -0.1009012746 -0.1001145315
0.001 0.00001 -0.1009513216 -0.1006580994
0.001 0.0001 -0.1013937607 -0.1025197866
0.001 0.001 -0.1017234608 -0.1062312822
0.001 0.9 -0.1024746350 -0.1069885843

49
Data/data_water/data_AVDZ_Si_state_2 Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000000001 0.0000000001 -0.0977401260 -0.0939108903
0.0000000001 0.000000001 -0.0977344415 -0.0939111477
0.0000000001 0.00000001 -0.0976939210 -0.0939107761
0.0000000001 0.0000001 -0.0975099027 -0.0939236795
0.0000000001 0.000001 -0.0968710066 -0.0939635726
0.0000000001 0.00001 -0.0963440609 -0.0944573106
0.0000000001 0.0001 -0.0965061613 -0.0967155942
0.0000000001 0.001 -0.0968691039 -0.1016778499
0.0000000001 0.9 -0.0999770265 -0.1027103192
0.00000001 0.0000000001 -0.0977402877 -0.0939109082
0.00000001 0.000000001 -0.0977346034 -0.0939111657
0.00000001 0.00000001 -0.0976940837 -0.0939107942
0.00000001 0.0000001 -0.0975100676 -0.0939236974
0.00000001 0.000001 -0.0968711798 -0.0939635873
0.00000001 0.00001 -0.0963442436 -0.0944573211
0.00000001 0.0001 -0.0965063211 -0.0967156014
0.00000001 0.001 -0.0968692301 -0.1016778526
0.00000001 0.9 -0.0999772299 -0.1027103379
0.0000001 0.0000001 -0.0975107452 -0.0939237426
0.0000001 0.000001 -0.0968718132 -0.0939636066
0.0000001 0.00001 -0.0963448343 -0.0944573233
0.0000001 0.0001 -0.0965068521 -0.0967155947
0.0000001 0.001 -0.0968696706 -0.1016778350
0.0000001 0.9 -0.0999778912 -0.1027103527
0.000001 0.0000001 -0.0975095807 -0.0939230114
0.000001 0.000001 -0.0968706128 -0.0939627615
0.000001 0.00001 -0.0963434977 -0.0944564208
0.000001 0.0001 -0.0965053314 -0.0967146739
0.000001 0.001 -0.0968678146 -0.1016767765
0.000001 0.9 -0.0999767299 -0.1027092904
0.00001 0.0000001 -0.0974997161 -0.0939166654
0.00001 0.000001 -0.0968618512 -0.0939561615
0.00001 0.00001 -0.0963358566 -0.0944496313
0.00001 0.0001 -0.0964955659 -0.0967077466
0.00001 0.001 -0.0968551382 -0.1016693266
0.00001 0.9 -0.0999732952 -0.1027031473
0.0001 0.0000001 -0.0975688951 -0.0939343223
0.0001 0.000001 -0.0969291384 -0.0939736313
0.0001 0.00001 -0.0964008460 -0.0944664829
0.0001 0.0001 -0.0965584497 -0.0967244493
0.0001 0.001 -0.0969135343 -0.1016857501
0.0001 0.9 -0.1000255525 -0.1027200953
0.001 0.0000001 -0.0976067727 -0.0939550331
0.001 0.000001 -0.0969694357 -0.0939928100
0.001 0.00001 -0.0964415326 -0.0944847458
0.001 0.0001 -0.0965926263 -0.0967423953
0.001 0.001 -0.0969423027 -0.1017060152
0.001 0.9 -0.1000896778 -0.1027473062

49
Data/data_water/data_AVDZ_Si_state_3 Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000000001 0.0000000001 -0.0994041707 -0.0938945027
0.0000000001 0.000000001 -0.0993954637 -0.0938954734
0.0000000001 0.00000001 -0.0993256076 -0.0938976695
0.0000000001 0.0000001 -0.0991014448 -0.0939087934
0.0000000001 0.000001 -0.0985286643 -0.0940397919
0.0000000001 0.00001 -0.0979122583 -0.0943853179
0.0000000001 0.0001 -0.0975359595 -0.0964467571
0.0000000001 0.001 -0.0980035858 -0.1012509393
0.0000000001 0.9 -0.1039389070 -0.1037715961
0.00000001 0.0000000001 -0.0994041092 -0.0938944536
0.00000001 0.000000001 -0.0993954018 -0.0938954243
0.00000001 0.00000001 -0.0993255420 -0.0938976203
0.00000001 0.0000001 -0.0991013704 -0.0939087452
0.00000001 0.000001 -0.0985285614 -0.0940397470
0.00000001 0.00001 -0.0979121623 -0.0943852981
0.00000001 0.0001 -0.0975359206 -0.0964467565
0.00000001 0.001 -0.0980035342 -0.1012509324
0.00000001 0.9 -0.1039387370 -0.1037714091
0.0000001 0.0000001 -0.0991009459 -0.0939085265
0.0000001 0.000001 -0.0985280385 -0.0940395436
0.0000001 0.00001 -0.0979116915 -0.0943852001
0.0000001 0.0001 -0.0975357173 -0.0964467340
0.0000001 0.001 -0.0980032968 -0.1012508917
0.0000001 0.9 -0.1039378602 -0.1037705053
0.000001 0.0000001 -0.0990963720 -0.0939068927
0.000001 0.000001 -0.0985233432 -0.0940379413
0.000001 0.00001 -0.0979071741 -0.0943838183
0.000001 0.0001 -0.0975317831 -0.0964455020
0.000001 0.001 -0.0979992516 -0.1012495276
0.000001 0.9 -0.1039315758 -0.1037670883
0.00001 0.0000001 -0.0990689994 -0.0938943121
0.00001 0.000001 -0.0984935652 -0.0940257129
0.00001 0.00001 -0.0978786407 -0.0943745402
0.00001 0.0001 -0.0975084993 -0.0964384877
0.00001 0.001 -0.0979748528 -0.1012421270
0.00001 0.9 -0.1039023464 -0.1037452848
0.0001 0.0000001 -0.0990743610 -0.0939064089
0.0001 0.000001 -0.0984971624 -0.0940390163
0.0001 0.00001 -0.0978904192 -0.0943948829
0.0001 0.0001 -0.0975408710 -0.0964648578
0.0001 0.001 -0.0980054711 -0.1012681069
0.0001 0.9 -0.1038462925 -0.1036993811
0.001 0.0000001 -0.0988717084 -0.0938753608
0.001 0.000001 -0.0982930465 -0.0940081235
0.001 0.00001 -0.0976874055 -0.0943652425
0.001 0.0001 -0.0973389566 -0.0964324150
0.001 0.001 -0.0978081228 -0.1012425052
0.001 0.9 -0.1036243595 -0.1036591452

49
Data/data_water/data_AVDZ_Si_state_4 Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000000001 0.0000000001 -0.0982485144 -0.0943826237
0.0000000001 0.000000001 -0.0982426263 -0.0943823185
0.0000000001 0.00000001 -0.0982011757 -0.0943785716
0.0000000001 0.0000001 -0.0980051250 -0.0943862457
0.0000000001 0.000001 -0.0971942182 -0.0944191657
0.0000000001 0.00001 -0.0969036787 -0.0949498002
0.0000000001 0.0001 -0.0971486286 -0.0971633643
0.0000000001 0.001 -0.0974297957 -0.1019386473
0.0000000001 0.9 -0.1002333406 -0.1027710294
0.00000001 0.0000000001 -0.0982486072 -0.0943826557
0.00000001 0.000000001 -0.0982427190 -0.0943823505
0.00000001 0.00000001 -0.0982012679 -0.0943786030
0.00000001 0.0000001 -0.0980052148 -0.0943862751
0.00000001 0.000001 -0.0971943067 -0.0944191904
0.00000001 0.00001 -0.0969037633 -0.0949498252
0.00000001 0.0001 -0.0971487197 -0.0971633909
0.00000001 0.001 -0.0974298931 -0.1019386778
0.00000001 0.9 -0.1002334196 -0.1027710502
0.0000001 0.0000001 -0.0980056120 -0.0943864160
0.0000001 0.000001 -0.0971946420 -0.0944193211
0.0000001 0.00001 -0.0969040582 -0.0949499608
0.0000001 0.0001 -0.0971490530 -0.0971635417
0.0000001 0.001 -0.0974302672 -0.1019388500
0.0000001 0.9 -0.1002336201 -0.1027711565
0.000001 0.0000001 -0.0980044051 -0.0943859302
0.000001 0.000001 -0.0971935194 -0.0944187780
0.000001 0.00001 -0.0969029829 -0.0949494240
0.000001 0.0001 -0.0971480116 -0.0971630314
0.000001 0.001 -0.0974292224 -0.1019383831
0.000001 0.9 -0.1002322600 -0.1027705507
0.00001 0.0000001 -0.0979931708 -0.0943813746
0.00001 0.000001 -0.0971819938 -0.0944142300
0.00001 0.00001 -0.0968916110 -0.0949449639
0.00001 0.0001 -0.0971372148 -0.0971587543
0.00001 0.001 -0.0974189562 -0.1019340002
0.00001 0.9 -0.1002190040 -0.1027646498
0.0001 0.0000001 -0.0980475528 -0.0944009502
0.0001 0.000001 -0.0972315246 -0.0944327089
0.0001 0.00001 -0.0969370809 -0.0949635336
0.0001 0.0001 -0.0971839269 -0.0971783419
0.0001 0.001 -0.0974667048 -0.1019552783
0.0001 0.9 -0.1002666487 -0.1027857790
0.001 0.0000001 -0.0983291103 -0.0944966375
0.001 0.000001 -0.0975145860 -0.0945312745
0.001 0.00001 -0.0972230220 -0.0950619370
0.001 0.0001 -0.0974707475 -0.0972766211
0.001 0.001 -0.0977600870 -0.1020633336
0.001 0.9 -0.1005343707 -0.1028926059

31
Data/data_water/data_AVDZ_Tr_state_1 Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.0946726143 -0.0929097586
0.0000001 0.000001 -0.0944834237 -0.0930388858
0.0000001 0.00001 -0.0944244636 -0.0933404613
0.0000001 0.0001 -0.0947751750 -0.0950992525
0.0000001 0.001 -0.0949500777 -0.0989945476
0.0000001 0.9 -0.0951690071 -0.0992553218
0.000001 0.0000001 -0.0946739497 -0.0929093441
0.000001 0.000001 -0.0944847178 -0.0930384590
0.000001 0.00001 -0.0944257184 -0.0933400297
0.000001 0.0001 -0.0947764619 -0.0950988457
0.000001 0.001 -0.0949512502 -0.0989941842
0.000001 0.9 -0.0951701066 -0.0992549242
0.00001 0.0000001 -0.0946720095 -0.0929076136
0.00001 0.000001 -0.0944826496 -0.0930366974
0.00001 0.00001 -0.0944235537 -0.0933382541
0.00001 0.0001 -0.0947742521 -0.0950970766
0.00001 0.001 -0.0949487092 -0.0989923985
0.00001 0.9 -0.0951674942 -0.0992531255
0.0001 0.0000001 -0.0947450529 -0.0929197234
0.0001 0.000001 -0.0945538543 -0.0930482270
0.0001 0.00001 -0.0944933817 -0.0933495717
0.0001 0.0001 -0.0948420953 -0.0951086455
0.0001 0.001 -0.0950112324 -0.0990050057
0.0001 0.9 -0.0952278384 -0.0992653620
0.001 0.0000001 -0.0947599329 -0.0929015930
0.001 0.000001 -0.0945680353 -0.0930300998
0.001 0.00001 -0.0945069922 -0.0933315076
0.001 0.0001 -0.0948572358 -0.0950916717
0.001 0.001 -0.0950251221 -0.0989911627
0.001 0.9 -0.0952400732 -0.0992502352

31
Data/data_water/data_AVDZ_Tr_state_2 Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.0953906464 -0.0930105844
0.0000001 0.000001 -0.0953597969 -0.0931475253
0.0000001 0.00001 -0.0953672530 -0.0934564360
0.0000001 0.0001 -0.0957386290 -0.0953593312
0.0000001 0.001 -0.0954430282 -0.0989690395
0.0000001 0.9 -0.0958052028 -0.0991928341
0.000001 0.0000001 -0.0953903645 -0.0930099893
0.000001 0.000001 -0.0953595219 -0.0931469306
0.000001 0.00001 -0.0953669855 -0.0934558411
0.000001 0.0001 -0.0957383837 -0.0953587442
0.000001 0.001 -0.0954427646 -0.0989685139
0.000001 0.9 -0.0958048569 -0.0991922642
0.00001 0.0000001 -0.0953951632 -0.0930093468
0.00001 0.000001 -0.0953643856 -0.0931462827
0.00001 0.00001 -0.0953718162 -0.0934551594
0.00001 0.0001 -0.0957431660 -0.0953580070
0.00001 0.001 -0.0954452876 -0.0989671354
0.00001 0.9 -0.0958082255 -0.0991910848
0.0001 0.0000001 -0.0954472499 -0.0930189317
0.0001 0.000001 -0.0954164255 -0.0931558189
0.0001 0.00001 -0.0954237296 -0.0934645559
0.0001 0.0001 -0.0957947685 -0.0953670188
0.0001 0.001 -0.0954939552 -0.0989756777
0.0001 0.9 -0.0958565405 -0.0991996645
0.001 0.0000001 -0.0954290319 -0.0930063639
0.001 0.000001 -0.0953972082 -0.0931432862
0.001 0.00001 -0.0954035454 -0.0934521402
0.001 0.0001 -0.0957729915 -0.0953546578
0.001 0.001 -0.0954721538 -0.0989696044
0.001 0.9 -0.0958316931 -0.0991926282

31
Data/data_water/data_AVDZ_Tr_state_3 Normal file
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@ -0,0 +1,31 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.0951961032 -0.0936662072
0.0000001 0.000001 -0.0950705111 -0.0938009218
0.0000001 0.00001 -0.0949451854 -0.0941059515
0.0000001 0.0001 -0.0952970687 -0.0958617065
0.0000001 0.001 -0.0956592091 -0.0994769807
0.0000001 0.9 -0.0949800715 -0.0988359083
0.000001 0.0000001 -0.0951977093 -0.0936661668
0.000001 0.000001 -0.0950721104 -0.0938008730
0.000001 0.00001 -0.0949467433 -0.0941058957
0.000001 0.0001 -0.0952985931 -0.0958616902
0.000001 0.001 -0.0956606891 -0.0994770010
0.000001 0.9 -0.0949812786 -0.0988357603
0.00001 0.0000001 -0.0951994763 -0.0936665619
0.00001 0.000001 -0.0950737031 -0.0938012431
0.00001 0.00001 -0.0949480554 -0.0941062570
0.00001 0.0001 -0.0952997796 -0.0958620625
0.00001 0.001 -0.0956618726 -0.0994773366
0.00001 0.9 -0.0949826549 -0.0988359803
0.0001 0.0000001 -0.0952463567 -0.0936818477
0.0001 0.000001 -0.0951221968 -0.0938164557
0.0001 0.00001 -0.0949975313 -0.0941214335
0.0001 0.0001 -0.0953485508 -0.0958782318
0.0001 0.001 -0.0957104065 -0.0994946066
0.0001 0.9 -0.0950264595 -0.0988511433
0.001 0.0000001 -0.0953907703 -0.0936952019
0.001 0.000001 -0.0952673366 -0.0938299268
0.001 0.00001 -0.0951437411 -0.0941351930
0.001 0.0001 -0.0954956565 -0.0958947370
0.001 0.001 -0.0958580444 -0.0995181861
0.001 0.9 -0.0951741694 -0.0988764544

3
Data/data_water/data_AVQZ_Si_state_1 Normal file
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@ -0,0 +1,3 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.0344134560 -0.0386432866
0.0000001 0.9 -0.0353358054 -0.0394578537

3
Data/data_water/data_AVQZ_Si_state_2 Normal file
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@ -0,0 +1,3 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.0340038684 -0.0372597945
0.0000001 0.9 -0.0366097860 -0.0381694664

3
Data/data_water/data_AVQZ_Si_state_3 Normal file
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@ -0,0 +1,3 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.0352267469 -0.0373312135
0.0000001 0.9 -0.0401178830 -0.0392058195

3
Data/data_water/data_AVQZ_Si_state_4 Normal file
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@ -0,0 +1,3 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.0342306237 -0.0375437532
0.0000001 0.9 -0.0369220211 -0.0384301065

3
Data/data_water/data_AVQZ_Tr_state_1 Normal file
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@ -0,0 +1,3 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.0331360871 -0.0367812930
0.0000001 0.9 -0.0334158118 -0.0374194014

3
Data/data_water/data_AVQZ_Tr_state_2 Normal file
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@ -0,0 +1,3 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.0342727296 -0.0368889671
0.0000001 0.9 -0.0341112685 -0.0374515920

31
Data/data_water/data_AVTZ_Si_state_1 Normal file
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@ -0,0 +1,31 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.0569891010 -0.0595519500
0.0000001 0.000001 -0.0570582402 -0.0598754389
0.0000001 0.00001 -0.0573360398 -0.0607962926
0.0000001 0.0001 -0.0580019176 -0.0634015317
0.0000001 0.001 -0.0581747402 -0.0660557060
0.0000001 0.9 -0.0585379435 -0.0663708000
0.000001 0.0000001 -0.0569950614 -0.0595518385
0.000001 0.000001 -0.0570643862 -0.0598753352
0.000001 0.00001 -0.0573422455 -0.0607962035
0.000001 0.0001 -0.0580083455 -0.0634015329
0.000001 0.001 -0.0581812323 -0.0660558231
0.000001 0.9 -0.0585443334 -0.0663709029
0.00001 0.0000001 -0.0570285908 -0.0595612483
0.00001 0.000001 -0.0570977646 -0.0598847523
0.00001 0.00001 -0.0573754303 -0.0608056570
0.00001 0.0001 -0.0580415586 -0.0634110082
0.00001 0.001 -0.0582147263 -0.0660650473
0.00001 0.9 -0.0585774820 -0.0663806279
0.0001 0.0000001 -0.0570188548 -0.0595636310
0.0001 0.000001 -0.0570887652 -0.0598871793
0.0001 0.00001 -0.0573666664 -0.0608081830
0.0001 0.0001 -0.0580341723 -0.0634145666
0.0001 0.001 -0.0582076237 -0.0660689680
0.0001 0.9 -0.0585663352 -0.0663841788
0.001 0.0000001 -0.0568795842 -0.0593723357
0.001 0.000001 -0.0569531920 -0.0596962766
0.001 0.00001 -0.0572362951 -0.0606179739
0.001 0.0001 -0.0579132328 -0.0632302945
0.001 0.001 -0.0580921082 -0.0659007873
0.001 0.9 -0.0584385866 -0.0662053504

31
Data/data_water/data_AVTZ_Si_state_2 Normal file
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@ -0,0 +1,31 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.0563023313 -0.0569715037
0.0000001 0.000001 -0.0560214333 -0.0572777315
0.0000001 0.00001 -0.0561465520 -0.0581525176
0.0000001 0.0001 -0.0561310784 -0.0609260519
0.0000001 0.001 -0.0561977588 -0.0638501154
0.0000001 0.9 -0.0587504511 -0.0642733630
0.000001 0.0000001 -0.0562957707 -0.0569709783
0.000001 0.000001 -0.0560153781 -0.0572773957
0.000001 0.00001 -0.0561406261 -0.0581522450
0.000001 0.0001 -0.0561268632 -0.0609259389
0.000001 0.001 -0.0561941568 -0.0638499863
0.000001 0.9 -0.0587422848 -0.0642719968
0.00001 0.0000001 -0.0562830443 -0.0569660822
0.00001 0.000001 -0.0560042628 -0.0572727340
0.00001 0.00001 -0.0561300559 -0.0581476367
0.00001 0.0001 -0.0561181733 -0.0609214150
0.00001 0.001 -0.0561856536 -0.0638453361
0.00001 0.9 -0.0587240942 -0.0642653957
0.0001 0.0000001 -0.0563354275 -0.0569791299
0.0001 0.000001 -0.0560580040 -0.0572858230
0.0001 0.00001 -0.0561833700 -0.0581607809
0.0001 0.0001 -0.0561716603 -0.0609352149
0.0001 0.001 -0.0562375672 -0.0638590969
0.0001 0.9 -0.0587634796 -0.0642778113
0.001 0.0000001 -0.0563372835 -0.0569994799
0.001 0.000001 -0.0560551404 -0.0573055225
0.001 0.00001 -0.0561775420 -0.0581803282
0.001 0.0001 -0.0561564395 -0.0609538494
0.001 0.001 -0.0562196816 -0.0638779109
0.001 0.9 -0.0587657271 -0.0643004210

31
Data/data_water/data_AVTZ_Si_state_3 Normal file
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@ -0,0 +1,31 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.0587458416 -0.0573362626
0.0000001 0.000001 -0.0580379134 -0.0574868372
0.0000001 0.00001 -0.0572609563 -0.0581893324
0.0000001 0.0001 -0.0569685791 -0.0608167880
0.0000001 0.001 -0.0572445972 -0.0637153755
0.0000001 0.9 -0.0623982598 -0.0652551457
0.000001 0.0000001 -0.0587373403 -0.0573340818
0.000001 0.000001 -0.0580294397 -0.0574853911
0.000001 0.00001 -0.0572532160 -0.0581890162
0.000001 0.0001 -0.0569626196 -0.0608172184
0.000001 0.001 -0.0572383598 -0.0637156798
0.000001 0.9 -0.0623904338 -0.0652517932
0.00001 0.0000001 -0.0587062215 -0.0573124879
0.00001 0.000001 -0.0579941082 -0.0574662619
0.00001 0.00001 -0.0572184821 -0.0581753878
0.00001 0.0001 -0.0569345859 -0.0608078970
0.00001 0.001 -0.0572086935 -0.0637059510
0.00001 0.9 -0.0623687046 -0.0652284985
0.0001 0.0000001 -0.0586616663 -0.0573078871
0.0001 0.000001 -0.0579597589 -0.0574723130
0.0001 0.00001 -0.0572073541 -0.0581943626
0.0001 0.0001 -0.0569540856 -0.0608355952
0.0001 0.001 -0.0572233790 -0.0637327173
0.0001 0.9 -0.0623044314 -0.0651856310
0.001 0.0000001 -0.0583641071 -0.0572637835
0.001 0.000001 -0.0576823596 -0.0574374454
0.001 0.00001 -0.0569602617 -0.0581700802
0.001 0.0001 -0.0567357989 -0.0608165969
0.001 0.001 -0.0570025047 -0.0637148763
0.001 0.9 -0.0619609853 -0.0651033286

31
Data/data_water/data_AVTZ_Si_state_4 Normal file
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@ -0,0 +1,31 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.0566096477 -0.0573187630
0.0000001 0.000001 -0.0563689024 -0.0576538205
0.0000001 0.00001 -0.0564663161 -0.0586265446
0.0000001 0.0001 -0.0568604908 -0.0611549200
0.0000001 0.001 -0.0564308611 -0.0641326265
0.0000001 0.9 -0.0590316019 -0.0645013307
0.000001 0.0000001 -0.0566074379 -0.0573183542
0.000001 0.000001 -0.0563673517 -0.0576535233
0.000001 0.00001 -0.0564652907 -0.0586262733
0.000001 0.0001 -0.0568596517 -0.0611546482
0.000001 0.001 -0.0564307948 -0.0641323860
0.000001 0.9 -0.0590293014 -0.0645007230
0.00001 0.0000001 -0.0565827598 -0.0573129961
0.00001 0.000001 -0.0563433757 -0.0576487693
0.00001 0.00001 -0.0564426357 -0.0586218894
0.00001 0.0001 -0.0568402874 -0.0611505960
0.00001 0.001 -0.0564179536 -0.0641287846
0.00001 0.9 -0.0590033189 -0.0644938354
0.0001 0.0000001 -0.0565861815 -0.0573097218
0.0001 0.000001 -0.0563473106 -0.0576460169
0.0001 0.00001 -0.0564482699 -0.0586196456
0.0001 0.0001 -0.0568518427 -0.0611499065
0.0001 0.001 -0.0564379065 -0.0641294838
0.0001 0.9 -0.0590071727 -0.0644923505
0.001 0.0000001 -0.0566924543 -0.0573632631
0.001 0.000001 -0.0564582053 -0.0577005971
0.001 0.00001 -0.0565645146 -0.0586750291
0.001 0.0001 -0.0569780685 -0.0612066172
0.001 0.001 -0.0565790779 -0.0641902977
0.001 0.9 -0.0591095061 -0.0645497626

31
Data/data_water/data_AVTZ_Tr_state_1 Normal file
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@ -0,0 +1,31 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.0543767946 -0.0565556351
0.0000001 0.000001 -0.0543769585 -0.0567614187
0.0000001 0.00001 -0.0545548201 -0.0575512869
0.0000001 0.0001 -0.0550222285 -0.0600200008
0.0000001 0.001 -0.0549571799 -0.0625334174
0.0000001 0.9 -0.0550122358 -0.0626035425
0.000001 0.0000001 -0.0543775494 -0.0565549923
0.000001 0.000001 -0.0543777174 -0.0567607792
0.000001 0.00001 -0.0545555001 -0.0575506477
0.000001 0.0001 -0.0550227193 -0.0600193681
0.000001 0.001 -0.0549573414 -0.0625327978
0.000001 0.9 -0.0550123546 -0.0626029156
0.00001 0.0000001 -0.0543948117 -0.0565565482
0.00001 0.000001 -0.0543943352 -0.0567622180
0.00001 0.00001 -0.0545713568 -0.0575519603
0.00001 0.0001 -0.0550358972 -0.0600203801
0.00001 0.001 -0.0549647743 -0.0625335726
0.00001 0.9 -0.0550196234 -0.0626037022
0.0001 0.0000001 -0.0544680887 -0.0565685332
0.0001 0.000001 -0.0544665763 -0.0567740585
0.0001 0.00001 -0.0546420199 -0.0575637151
0.0001 0.0001 -0.0551030934 -0.0600324661
0.0001 0.001 -0.0550250026 -0.0625459947
0.0001 0.9 -0.0550786551 -0.0626160421
0.001 0.0000001 -0.0544682275 -0.0565376117
0.001 0.000001 -0.0544660459 -0.0567431702
0.001 0.00001 -0.0546409200 -0.0575330159
0.001 0.0001 -0.0551016595 -0.0600032660
0.001 0.001 -0.0550196267 -0.0625185727
0.001 0.9 -0.0550715828 -0.0625880909

31
Data/data_water/data_AVTZ_Tr_state_2 Normal file
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@ -0,0 +1,31 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.0556120668 -0.0566883891
0.0000001 0.000001 -0.0554952583 -0.0568703773
0.0000001 0.00001 -0.0554914385 -0.0576271753
0.0000001 0.0001 -0.0556968996 -0.0600933541
0.0000001 0.001 -0.0555987398 -0.0625508201
0.0000001 0.9 -0.0557109267 -0.0626333998
0.000001 0.0000001 -0.0556143526 -0.0566895777
0.000001 0.000001 -0.0554978590 -0.0568714974
0.000001 0.00001 -0.0554944459 -0.0576281468
0.000001 0.0001 -0.0556999248 -0.0600939118
0.000001 0.001 -0.0556011504 -0.0625511449
0.000001 0.9 -0.0557140182 -0.0626339054
0.00001 0.0000001 -0.0556230518 -0.0566909782
0.00001 0.000001 -0.0555060195 -0.0568726301
0.00001 0.00001 -0.0555015812 -0.0576288593
0.00001 0.0001 -0.0557047373 -0.0600938765
0.00001 0.001 -0.0556041227 -0.0625507911
0.00001 0.9 -0.0557175346 -0.0626337337
0.0001 0.0000001 -0.0556872363 -0.0566955500
0.0001 0.000001 -0.0555685116 -0.0568768049
0.0001 0.00001 -0.0555616047 -0.0576323771
0.0001 0.0001 -0.0557609692 -0.0600967083
0.0001 0.001 -0.0556569601 -0.0625535214
0.0001 0.9 -0.0557699235 -0.0626366825
0.001 0.0000001 -0.0557544046 -0.0567001077
0.001 0.000001 -0.0556336621 -0.0568810831
0.001 0.00001 -0.0556243353 -0.0576363745
0.001 0.0001 -0.0558200491 -0.0601009012
0.001 0.001 -0.0557134663 -0.0625589935
0.001 0.9 -0.0558247350 -0.0626420581

31
Data/data_water/data_AVTZ_Tr_state_3 Normal file
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@ -0,0 +1,31 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.0546748755 -0.0570164425
0.0000001 0.000001 -0.0546933369 -0.0572352892
0.0000001 0.00001 -0.0549140888 -0.0580081014
0.0000001 0.0001 -0.0553736085 -0.0603693450
0.0000001 0.001 -0.0554667274 -0.0627384001
0.0000001 0.9 -0.0550896941 -0.0624955605
0.000001 0.0000001 -0.0546767391 -0.0570156525
0.000001 0.000001 -0.0546952104 -0.0572345001
0.000001 0.00001 -0.0549158531 -0.0580073179
0.000001 0.0001 -0.0553752842 -0.0603686097
0.000001 0.001 -0.0554680910 -0.0627377108
0.000001 0.9 -0.0550905968 -0.0624948275
0.00001 0.0000001 -0.0546896064 -0.0570165319
0.00001 0.000001 -0.0547071987 -0.0572352564
0.00001 0.00001 -0.0549273325 -0.0580080189
0.00001 0.0001 -0.0553843987 -0.0603689561
0.00001 0.001 -0.0554757201 -0.0627379321
0.00001 0.9 -0.0550952837 -0.0624949676
0.0001 0.0000001 -0.0547282241 -0.0570199497
0.0001 0.000001 -0.0547455097 -0.0572386837
0.0001 0.00001 -0.0549655580 -0.0580116298
0.0001 0.0001 -0.0554226642 -0.0603737026
0.0001 0.001 -0.0555129658 -0.0627433091
0.0001 0.9 -0.0551279370 -0.0624995734
0.001 0.0000001 -0.0547820088 -0.0569887303
0.001 0.000001 -0.0547990237 -0.0572076181
0.001 0.00001 -0.0550200402 -0.0579811731
0.001 0.0001 -0.0554789800 -0.0603461468
0.001 0.001 -0.0555695818 -0.0627193300
0.001 0.9 -0.0551818410 -0.0624774433