From 633d1859907509c623e0ff137c53852868e1643a Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Wed, 5 Dec 2018 18:14:12 +0100 Subject: [PATCH] added data --- Data/data_formaldehyde/data_AVDZ_Fl | 3 ++ Data/data_formaldehyde/data_AVDZ_Fl_0.000001 | 3 ++ Data/data_formaldehyde/data_AVDZ_ST | 3 ++ Data/data_formaldehyde/data_AVDZ_ST_0.000001 | 3 ++ Data/data_formaldehyde/data_AVDZ_Si | 9 ++++ Data/data_formaldehyde/data_AVDZ_Si_0.000001 | 9 ++++ Data/data_formaldehyde/data_AVTZ_Fl | 3 ++ Data/data_formaldehyde/data_AVTZ_Fl_0.000001 | 3 ++ Data/data_formaldehyde/data_AVTZ_ST | 3 ++ Data/data_formaldehyde/data_AVTZ_ST_0.000001 | 3 ++ Data/data_formaldehyde/data_AVTZ_Si | 9 ++++ Data/data_formaldehyde/data_AVTZ_Si_0.000001 | 9 ++++ Data/data_water/data_AVDZ_Si_state_1 | 49 ++++++++++++++++++++ Data/data_water/data_AVDZ_Si_state_2 | 49 ++++++++++++++++++++ Data/data_water/data_AVDZ_Si_state_3 | 49 ++++++++++++++++++++ Data/data_water/data_AVDZ_Si_state_4 | 49 ++++++++++++++++++++ Data/data_water/data_AVDZ_Tr_state_1 | 31 +++++++++++++ Data/data_water/data_AVDZ_Tr_state_2 | 31 +++++++++++++ Data/data_water/data_AVDZ_Tr_state_3 | 31 +++++++++++++ Data/data_water/data_AVQZ_Si_state_1 | 3 ++ Data/data_water/data_AVQZ_Si_state_2 | 3 ++ Data/data_water/data_AVQZ_Si_state_3 | 3 ++ Data/data_water/data_AVQZ_Si_state_4 | 3 ++ Data/data_water/data_AVQZ_Tr_state_1 | 3 ++ Data/data_water/data_AVQZ_Tr_state_2 | 3 ++ Data/data_water/data_AVTZ_Si_state_1 | 31 +++++++++++++ Data/data_water/data_AVTZ_Si_state_2 | 31 +++++++++++++ Data/data_water/data_AVTZ_Si_state_3 | 31 +++++++++++++ Data/data_water/data_AVTZ_Si_state_4 | 31 +++++++++++++ Data/data_water/data_AVTZ_Tr_state_1 | 31 +++++++++++++ Data/data_water/data_AVTZ_Tr_state_2 | 31 +++++++++++++ Data/data_water/data_AVTZ_Tr_state_3 | 31 +++++++++++++ 32 files changed, 584 insertions(+) create mode 100644 Data/data_formaldehyde/data_AVDZ_Fl create mode 100644 Data/data_formaldehyde/data_AVDZ_Fl_0.000001 create mode 100644 Data/data_formaldehyde/data_AVDZ_ST create mode 100644 Data/data_formaldehyde/data_AVDZ_ST_0.000001 create mode 100644 Data/data_formaldehyde/data_AVDZ_Si create mode 100644 Data/data_formaldehyde/data_AVDZ_Si_0.000001 create mode 100644 Data/data_formaldehyde/data_AVTZ_Fl create mode 100644 Data/data_formaldehyde/data_AVTZ_Fl_0.000001 create mode 100644 Data/data_formaldehyde/data_AVTZ_ST create mode 100644 Data/data_formaldehyde/data_AVTZ_ST_0.000001 create mode 100644 Data/data_formaldehyde/data_AVTZ_Si create mode 100644 Data/data_formaldehyde/data_AVTZ_Si_0.000001 create mode 100644 Data/data_water/data_AVDZ_Si_state_1 create mode 100644 Data/data_water/data_AVDZ_Si_state_2 create mode 100644 Data/data_water/data_AVDZ_Si_state_3 create mode 100644 Data/data_water/data_AVDZ_Si_state_4 create mode 100644 Data/data_water/data_AVDZ_Tr_state_1 create mode 100644 Data/data_water/data_AVDZ_Tr_state_2 create mode 100644 Data/data_water/data_AVDZ_Tr_state_3 create mode 100644 Data/data_water/data_AVQZ_Si_state_1 create mode 100644 Data/data_water/data_AVQZ_Si_state_2 create mode 100644 Data/data_water/data_AVQZ_Si_state_3 create mode 100644 Data/data_water/data_AVQZ_Si_state_4 create mode 100644 Data/data_water/data_AVQZ_Tr_state_1 create mode 100644 Data/data_water/data_AVQZ_Tr_state_2 create mode 100644 Data/data_water/data_AVTZ_Si_state_1 create mode 100644 Data/data_water/data_AVTZ_Si_state_2 create mode 100644 Data/data_water/data_AVTZ_Si_state_3 create mode 100644 Data/data_water/data_AVTZ_Si_state_4 create mode 100644 Data/data_water/data_AVTZ_Tr_state_1 create mode 100644 Data/data_water/data_AVTZ_Tr_state_2 create mode 100644 Data/data_water/data_AVTZ_Tr_state_3 diff --git a/Data/data_formaldehyde/data_AVDZ_Fl b/Data/data_formaldehyde/data_AVDZ_Fl new file mode 100644 index 0000000..29176f2 --- /dev/null +++ b/Data/data_formaldehyde/data_AVDZ_Fl @@ -0,0 +1,3 @@ +# 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 diff --git a/Data/data_formaldehyde/data_AVDZ_Fl_0.000001 b/Data/data_formaldehyde/data_AVDZ_Fl_0.000001 new file mode 100644 index 0000000..061eeaf --- /dev/null +++ b/Data/data_formaldehyde/data_AVDZ_Fl_0.000001 @@ -0,0 +1,3 @@ +# 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 diff --git a/Data/data_formaldehyde/data_AVDZ_ST b/Data/data_formaldehyde/data_AVDZ_ST new file mode 100644 index 0000000..a493f5d --- /dev/null +++ b/Data/data_formaldehyde/data_AVDZ_ST @@ -0,0 +1,3 @@ +# 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 diff --git a/Data/data_formaldehyde/data_AVDZ_ST_0.000001 b/Data/data_formaldehyde/data_AVDZ_ST_0.000001 new file mode 100644 index 0000000..b818052 --- /dev/null +++ b/Data/data_formaldehyde/data_AVDZ_ST_0.000001 @@ -0,0 +1,3 @@ +# 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 diff --git a/Data/data_formaldehyde/data_AVDZ_Si b/Data/data_formaldehyde/data_AVDZ_Si new file mode 100644 index 0000000..0b1105d --- /dev/null +++ b/Data/data_formaldehyde/data_AVDZ_Si @@ -0,0 +1,9 @@ +# 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 diff --git a/Data/data_formaldehyde/data_AVDZ_Si_0.000001 b/Data/data_formaldehyde/data_AVDZ_Si_0.000001 new file mode 100644 index 0000000..616cbc7 --- /dev/null +++ b/Data/data_formaldehyde/data_AVDZ_Si_0.000001 @@ -0,0 +1,9 @@ +# 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 diff --git a/Data/data_formaldehyde/data_AVTZ_Fl b/Data/data_formaldehyde/data_AVTZ_Fl new file mode 100644 index 0000000..85ed59d --- /dev/null +++ b/Data/data_formaldehyde/data_AVTZ_Fl @@ -0,0 +1,3 @@ +# 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 diff --git a/Data/data_formaldehyde/data_AVTZ_Fl_0.000001 b/Data/data_formaldehyde/data_AVTZ_Fl_0.000001 new file mode 100644 index 0000000..ace2f93 --- /dev/null +++ b/Data/data_formaldehyde/data_AVTZ_Fl_0.000001 @@ -0,0 +1,3 @@ +# 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 diff --git a/Data/data_formaldehyde/data_AVTZ_ST b/Data/data_formaldehyde/data_AVTZ_ST new file mode 100644 index 0000000..4016b0d --- /dev/null +++ b/Data/data_formaldehyde/data_AVTZ_ST @@ -0,0 +1,3 @@ +# 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 diff --git a/Data/data_formaldehyde/data_AVTZ_ST_0.000001 b/Data/data_formaldehyde/data_AVTZ_ST_0.000001 new file mode 100644 index 0000000..3abc413 --- /dev/null +++ b/Data/data_formaldehyde/data_AVTZ_ST_0.000001 @@ -0,0 +1,3 @@ +# 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 diff --git a/Data/data_formaldehyde/data_AVTZ_Si b/Data/data_formaldehyde/data_AVTZ_Si new file mode 100644 index 0000000..4059ed4 --- /dev/null +++ b/Data/data_formaldehyde/data_AVTZ_Si @@ -0,0 +1,9 @@ +# 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 diff --git a/Data/data_formaldehyde/data_AVTZ_Si_0.000001 b/Data/data_formaldehyde/data_AVTZ_Si_0.000001 new file mode 100644 index 0000000..3cf2dac --- /dev/null +++ b/Data/data_formaldehyde/data_AVTZ_Si_0.000001 @@ -0,0 +1,9 @@ +# 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 diff --git a/Data/data_water/data_AVDZ_Si_state_1 b/Data/data_water/data_AVDZ_Si_state_1 new file mode 100644 index 0000000..a01d759 --- /dev/null +++ b/Data/data_water/data_AVDZ_Si_state_1 @@ -0,0 +1,49 @@ +# 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 diff --git a/Data/data_water/data_AVDZ_Si_state_2 b/Data/data_water/data_AVDZ_Si_state_2 new file mode 100644 index 0000000..3d4b1e3 --- /dev/null +++ b/Data/data_water/data_AVDZ_Si_state_2 @@ -0,0 +1,49 @@ +# 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 diff --git a/Data/data_water/data_AVDZ_Si_state_3 b/Data/data_water/data_AVDZ_Si_state_3 new file mode 100644 index 0000000..6e5bee2 --- /dev/null +++ b/Data/data_water/data_AVDZ_Si_state_3 @@ -0,0 +1,49 @@ +# 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 diff --git a/Data/data_water/data_AVDZ_Si_state_4 b/Data/data_water/data_AVDZ_Si_state_4 new file mode 100644 index 0000000..b1b40e7 --- /dev/null +++ b/Data/data_water/data_AVDZ_Si_state_4 @@ -0,0 +1,49 @@ +# 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 diff --git a/Data/data_water/data_AVDZ_Tr_state_1 b/Data/data_water/data_AVDZ_Tr_state_1 new file mode 100644 index 0000000..c7902ea --- /dev/null +++ b/Data/data_water/data_AVDZ_Tr_state_1 @@ -0,0 +1,31 @@ +# 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 diff --git a/Data/data_water/data_AVDZ_Tr_state_2 b/Data/data_water/data_AVDZ_Tr_state_2 new file mode 100644 index 0000000..790a2c4 --- /dev/null +++ b/Data/data_water/data_AVDZ_Tr_state_2 @@ -0,0 +1,31 @@ +# 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 diff --git a/Data/data_water/data_AVDZ_Tr_state_3 b/Data/data_water/data_AVDZ_Tr_state_3 new file mode 100644 index 0000000..765eddc --- /dev/null +++ b/Data/data_water/data_AVDZ_Tr_state_3 @@ -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 diff --git a/Data/data_water/data_AVQZ_Si_state_1 b/Data/data_water/data_AVQZ_Si_state_1 new file mode 100644 index 0000000..daeef85 --- /dev/null +++ b/Data/data_water/data_AVQZ_Si_state_1 @@ -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 diff --git a/Data/data_water/data_AVQZ_Si_state_2 b/Data/data_water/data_AVQZ_Si_state_2 new file mode 100644 index 0000000..47ea97d --- /dev/null +++ b/Data/data_water/data_AVQZ_Si_state_2 @@ -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 diff --git a/Data/data_water/data_AVQZ_Si_state_3 b/Data/data_water/data_AVQZ_Si_state_3 new file mode 100644 index 0000000..43325f8 --- /dev/null +++ b/Data/data_water/data_AVQZ_Si_state_3 @@ -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 diff --git a/Data/data_water/data_AVQZ_Si_state_4 b/Data/data_water/data_AVQZ_Si_state_4 new file mode 100644 index 0000000..f725a56 --- /dev/null +++ b/Data/data_water/data_AVQZ_Si_state_4 @@ -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 diff --git a/Data/data_water/data_AVQZ_Tr_state_1 b/Data/data_water/data_AVQZ_Tr_state_1 new file mode 100644 index 0000000..677e42e --- /dev/null +++ b/Data/data_water/data_AVQZ_Tr_state_1 @@ -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 diff --git a/Data/data_water/data_AVQZ_Tr_state_2 b/Data/data_water/data_AVQZ_Tr_state_2 new file mode 100644 index 0000000..cf6f071 --- /dev/null +++ b/Data/data_water/data_AVQZ_Tr_state_2 @@ -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 diff --git a/Data/data_water/data_AVTZ_Si_state_1 b/Data/data_water/data_AVTZ_Si_state_1 new file mode 100644 index 0000000..6dd0abc --- /dev/null +++ b/Data/data_water/data_AVTZ_Si_state_1 @@ -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 diff --git a/Data/data_water/data_AVTZ_Si_state_2 b/Data/data_water/data_AVTZ_Si_state_2 new file mode 100644 index 0000000..309b1a4 --- /dev/null +++ b/Data/data_water/data_AVTZ_Si_state_2 @@ -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 diff --git a/Data/data_water/data_AVTZ_Si_state_3 b/Data/data_water/data_AVTZ_Si_state_3 new file mode 100644 index 0000000..c813806 --- /dev/null +++ b/Data/data_water/data_AVTZ_Si_state_3 @@ -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 diff --git a/Data/data_water/data_AVTZ_Si_state_4 b/Data/data_water/data_AVTZ_Si_state_4 new file mode 100644 index 0000000..92bd39a --- /dev/null +++ b/Data/data_water/data_AVTZ_Si_state_4 @@ -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 diff --git a/Data/data_water/data_AVTZ_Tr_state_1 b/Data/data_water/data_AVTZ_Tr_state_1 new file mode 100644 index 0000000..6f56bd1 --- /dev/null +++ b/Data/data_water/data_AVTZ_Tr_state_1 @@ -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 diff --git a/Data/data_water/data_AVTZ_Tr_state_2 b/Data/data_water/data_AVTZ_Tr_state_2 new file mode 100644 index 0000000..650628e --- /dev/null +++ b/Data/data_water/data_AVTZ_Tr_state_2 @@ -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 diff --git a/Data/data_water/data_AVTZ_Tr_state_3 b/Data/data_water/data_AVTZ_Tr_state_3 new file mode 100644 index 0000000..546b305 --- /dev/null +++ b/Data/data_water/data_AVTZ_Tr_state_3 @@ -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