diff --git a/Data/data_water_sorted/data_AVDZ_Si_state_1_sorted b/Data/data_water_sorted/data_AVDZ_Si_state_1_sorted new file mode 100644 index 0000000..bd0ea94 --- /dev/null +++ b/Data/data_water_sorted/data_AVDZ_Si_state_1_sorted @@ -0,0 +1,5 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000000001 0.0000000001 -0.1008887636 -0.0999632135 +0.0000000001 0.00000001 -0.1008906267 -0.0999755737 +0.0000000001 0.000001 -0.1009378134 -0.1002259239 +0.0000000001 0.00001 -0.1009679365 -0.1007681802 diff --git a/Data/data_water_sorted/data_AVDZ_Si_state_2_sorted b/Data/data_water_sorted/data_AVDZ_Si_state_2_sorted new file mode 100644 index 0000000..e86e92d --- /dev/null +++ b/Data/data_water_sorted/data_AVDZ_Si_state_2_sorted @@ -0,0 +1,5 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000000001 0.0000000001 -0.0977401260 -0.0939108903 +0.0000000001 0.00000001 -0.0976939210 -0.0939107761 +0.0000000001 0.000001 -0.0968710066 -0.0939635726 +0.0000000001 0.00001 -0.0963440609 -0.0944573106 diff --git a/Data/data_water_sorted/data_AVDZ_Si_state_3_sorted b/Data/data_water_sorted/data_AVDZ_Si_state_3_sorted new file mode 100644 index 0000000..f944d23 --- /dev/null +++ b/Data/data_water_sorted/data_AVDZ_Si_state_3_sorted @@ -0,0 +1,5 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000000001 0.0000000001 -0.0994041707 -0.0938945027 +0.0000000001 0.00000001 -0.0993256076 -0.0938976695 +0.0000000001 0.000001 -0.0985286643 -0.0940397919 +0.0000000001 0.00001 -0.0979122583 -0.0943853179 diff --git a/Data/data_water_sorted/data_AVDZ_Si_state_4_sorted b/Data/data_water_sorted/data_AVDZ_Si_state_4_sorted new file mode 100644 index 0000000..a5a9771 --- /dev/null +++ b/Data/data_water_sorted/data_AVDZ_Si_state_4_sorted @@ -0,0 +1,5 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000000001 0.0000000001 -0.0982485144 -0.0943826237 +0.0000000001 0.00000001 -0.0982011757 -0.0943785716 +0.0000000001 0.000001 -0.0971942182 -0.0944191657 +0.0000000001 0.00001 -0.0969036787 -0.0949498002 diff --git a/Data/data_water_sorted/data_AVDZ_Tr_state_1_sorted b/Data/data_water_sorted/data_AVDZ_Tr_state_1_sorted new file mode 100644 index 0000000..c97db4a --- /dev/null +++ b/Data/data_water_sorted/data_AVDZ_Tr_state_1_sorted @@ -0,0 +1,5 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000000001 0.0000000001 -0.0947305706 -0.0928577472 +0.0000000001 0.00000001 -0.0947188152 -0.0928681991 +0.0000000001 0.000001 -0.0944827626 -0.0930389253 +0.0000000001 0.00001 -0.0944238270 -0.0933405042 diff --git a/Data/data_water_sorted/data_AVDZ_Tr_state_2_sorted b/Data/data_water_sorted/data_AVDZ_Tr_state_2_sorted new file mode 100644 index 0000000..1e7ee58 --- /dev/null +++ b/Data/data_water_sorted/data_AVDZ_Tr_state_2_sorted @@ -0,0 +1,5 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000000001 0.0000000001 -0.0953894364 -0.0929558081 +0.0000000001 0.00000001 -0.0953895110 -0.0929661319 +0.0000000001 0.000001 -0.0953592067 -0.0931474998 +0.0000000001 0.00001 -0.0953666629 -0.0934564139 diff --git a/Data/data_water_sorted/data_AVDZ_Tr_state_3_sorted b/Data/data_water_sorted/data_AVDZ_Tr_state_3_sorted new file mode 100644 index 0000000..04ab126 --- /dev/null +++ b/Data/data_water_sorted/data_AVDZ_Tr_state_3_sorted @@ -0,0 +1,5 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000000001 0.0000000001 -0.0952363329 -0.0936108755 +0.0000000001 0.00000001 -0.0952262301 -0.0936212937 +0.0000000001 0.000001 -0.0950697106 -0.0938007805 +0.0000000001 0.00001 -0.0949443972 -0.0941058145 diff --git a/Data/data_water_sorted/data_AVQZ_Si_state_1_sorted b/Data/data_water_sorted/data_AVQZ_Si_state_1_sorted new file mode 100644 index 0000000..91d030e --- /dev/null +++ b/Data/data_water_sorted/data_AVQZ_Si_state_1_sorted @@ -0,0 +1,5 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000000001 0.0000000001 -0.0344095241 -0.0386318305 +0.0000000001 0.00000001 -0.0344104799 -0.0386331809 +0.0000000001 0.000001 -0.0345734193 -0.0390482330 +0.0000000001 0.00001 -0.0348520941 -0.0401474865 diff --git a/Data/data_water_sorted/data_AVQZ_Si_state_2_sorted b/Data/data_water_sorted/data_AVQZ_Si_state_2_sorted new file mode 100644 index 0000000..8b1ff00 --- /dev/null +++ b/Data/data_water_sorted/data_AVQZ_Si_state_2_sorted @@ -0,0 +1,5 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000000001 0.0000000001 -0.0339911412 -0.0372508259 +0.0000000001 0.00000001 -0.0339940563 -0.0372494010 +0.0000000001 0.000001 -0.0342989856 -0.0377435203 +0.0000000001 0.00001 -0.0342168814 -0.0385297630 diff --git a/Data/data_water_sorted/data_AVQZ_Si_state_3_sorted b/Data/data_water_sorted/data_AVQZ_Si_state_3_sorted new file mode 100644 index 0000000..ea1abd4 --- /dev/null +++ b/Data/data_water_sorted/data_AVQZ_Si_state_3_sorted @@ -0,0 +1,5 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000000001 0.0000000001 -0.0352173563 -0.0373186164 +0.0000000001 0.00000001 -0.0352205323 -0.0373181409 +0.0000000001 0.000001 -0.0356739686 -0.0378525455 +0.0000000001 0.00001 -0.0351609104 -0.0385706587 diff --git a/Data/data_water_sorted/data_AVQZ_Si_state_4_sorted b/Data/data_water_sorted/data_AVQZ_Si_state_4_sorted new file mode 100644 index 0000000..57dbcec --- /dev/null +++ b/Data/data_water_sorted/data_AVQZ_Si_state_4_sorted @@ -0,0 +1,5 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000000001 0.0000000001 -0.0342205596 -0.0375300672 +0.0000000001 0.00000001 -0.0342244936 -0.0375287215 +0.0000000001 0.000001 -0.0346298401 -0.0380353975 +0.0000000001 0.00001 -0.0345860566 -0.0388638840 diff --git a/Data/data_water_sorted/data_AVQZ_Tr_state_1_sorted b/Data/data_water_sorted/data_AVQZ_Tr_state_1_sorted new file mode 100644 index 0000000..0d7a682 --- /dev/null +++ b/Data/data_water_sorted/data_AVQZ_Tr_state_1_sorted @@ -0,0 +1,5 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000000001 0.0000000001 -0.0331196436 -0.0367316767 +0.0000000001 0.00000001 -0.0331203382 -0.0367352411 +0.0000000001 0.000001 -0.0332226850 -0.0370686187 +0.0000000001 0.00001 -0.0333727085 -0.0378808242 diff --git a/Data/data_water_sorted/data_AVQZ_Tr_state_2_sorted b/Data/data_water_sorted/data_AVQZ_Tr_state_2_sorted new file mode 100644 index 0000000..6cdd3e2 --- /dev/null +++ b/Data/data_water_sorted/data_AVQZ_Tr_state_2_sorted @@ -0,0 +1,5 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000000001 0.0000000001 -0.0342420145 -0.0368367866 +0.0000000001 0.00000001 -0.0342457301 -0.0368404612 +0.0000000001 0.000001 -0.0341841905 -0.0371567993 +0.0000000001 0.00001 -0.0341846892 -0.0379401881 diff --git a/Data/data_water_sorted/data_AVQZ_Tr_state_3_sorted b/Data/data_water_sorted/data_AVQZ_Tr_state_3_sorted new file mode 100644 index 0000000..07ef254 --- /dev/null +++ b/Data/data_water_sorted/data_AVQZ_Tr_state_3_sorted @@ -0,0 +1,5 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000000001 0.0000000001 -0.0334953708 -0.0370521191 +0.0000000001 0.00000001 -0.0334927085 -0.0370559040 +0.0000000001 0.000001 -0.0334822237 -0.0373911483 +0.0000000001 0.00001 -0.0336632406 -0.0381927344 diff --git a/Data/data_water_sorted/data_AVTZ_Si_state_1_sorted b/Data/data_water_sorted/data_AVTZ_Si_state_1_sorted new file mode 100644 index 0000000..35070ea --- /dev/null +++ b/Data/data_water_sorted/data_AVTZ_Si_state_1_sorted @@ -0,0 +1,5 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000000001 0.0000000001 -0.0569642541 -0.0594623201 +0.0000000001 0.00000001 -0.0569682027 -0.0594783195 +0.0000000001 0.000001 -0.0570568663 -0.0598757487 +0.0000000001 0.00001 -0.0573346538 -0.0607965990 diff --git a/Data/data_water_sorted/data_AVTZ_Si_state_2_sorted b/Data/data_water_sorted/data_AVTZ_Si_state_2_sorted new file mode 100644 index 0000000..1506f9e --- /dev/null +++ b/Data/data_water_sorted/data_AVTZ_Si_state_2_sorted @@ -0,0 +1,5 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000000001 0.0000000001 -0.0563643836 -0.0569056003 +0.0000000001 0.00000001 -0.0563556425 -0.0569185027 +0.0000000001 0.000001 -0.0560209982 -0.0572777852 +0.0000000001 0.00001 -0.0561461374 -0.0581525715 diff --git a/Data/data_water_sorted/data_AVTZ_Si_state_3_sorted b/Data/data_water_sorted/data_AVTZ_Si_state_3_sorted new file mode 100644 index 0000000..62f7a63 --- /dev/null +++ b/Data/data_water_sorted/data_AVTZ_Si_state_3_sorted @@ -0,0 +1,5 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000000001 0.0000000001 -0.0589406435 -0.0573302022 +0.0000000001 0.00000001 -0.0589262607 -0.0573399207 +0.0000000001 0.000001 -0.0580391228 -0.0574873472 +0.0000000001 0.00001 -0.0572619721 -0.0581896102 diff --git a/Data/data_water_sorted/data_AVTZ_Si_state_4_sorted b/Data/data_water_sorted/data_AVTZ_Si_state_4_sorted new file mode 100644 index 0000000..82be98c --- /dev/null +++ b/Data/data_water_sorted/data_AVTZ_Si_state_4_sorted @@ -0,0 +1,5 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000000001 0.0000000001 -0.0566480189 -0.0572397921 +0.0000000001 0.00000001 -0.0566407796 -0.0572542540 +0.0000000001 0.000001 -0.0563688419 -0.0576539395 +0.0000000001 0.00001 -0.0564662020 -0.0586266521 diff --git a/Data/data_water_sorted/data_AVTZ_Tr_state_1_sorted b/Data/data_water_sorted/data_AVTZ_Tr_state_1_sorted new file mode 100644 index 0000000..a091e9c --- /dev/null +++ b/Data/data_water_sorted/data_AVTZ_Tr_state_1_sorted @@ -0,0 +1,5 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000000001 0.0000000001 -0.0543825166 -0.0564855880 +0.0000000001 0.00000001 -0.0543847949 -0.0564993531 +0.0000000001 0.000001 -0.0543759928 -0.0567615895 +0.0000000001 0.00001 -0.0545538826 -0.0575514584 diff --git a/Data/data_water_sorted/data_AVTZ_Tr_state_2_sorted b/Data/data_water_sorted/data_AVTZ_Tr_state_2_sorted new file mode 100644 index 0000000..ad03e8b --- /dev/null +++ b/Data/data_water_sorted/data_AVTZ_Tr_state_2_sorted @@ -0,0 +1,5 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000000001 0.0000000001 -0.0556747168 -0.0566323897 +0.0000000001 0.00000001 -0.0556723206 -0.0566449558 +0.0000000001 0.000001 -0.0554942245 -0.0568704261 +0.0000000001 0.00001 -0.0554904610 -0.0576272496 diff --git a/Data/data_water_sorted/data_AVTZ_Tr_state_3_sorted b/Data/data_water_sorted/data_AVTZ_Tr_state_3_sorted new file mode 100644 index 0000000..b10604c --- /dev/null +++ b/Data/data_water_sorted/data_AVTZ_Tr_state_3_sorted @@ -0,0 +1,5 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000000001 0.0000000001 -0.0546895883 -0.0569399792 +0.0000000001 0.00000001 -0.0546923767 -0.0569546765 +0.0000000001 0.000001 -0.0546920383 -0.0572352808 +0.0000000001 0.00001 -0.0549128004 -0.0580080889