beginning to work on data for H10

This commit is contained in:
Emmanuel Giner 2019-06-03 12:44:05 +02:00
parent 496bc0b108
commit b40394e2a1
12 changed files with 273 additions and 16 deletions

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# ExFCI LDA PBE PBEot PBEot/n
1.0 -4.21872019 -0.0486361128 -0.0494943245 -0.0518463428 -0.0492406811
1.2 -5.02724990 -0.0425749008 -0.0417459664 -0.0443282508 -0.0422546989
1.4 -5.40883722 -0.0364803168 -0.0340365384 -0.0366975553 -0.0350810734
1.6 -5.57029860 -0.0322085435 -0.0287916742 -0.0312456840 -0.0298308816
1.8 -5.61418865 -0.0294066088 -0.0253412550 -0.0273870327 -0.0260309955
2.0 -5.59491224 -0.0274400874 -0.0228513142 -0.0243743084 -0.0230147830
2.4 -5.47631276 -0.0250382960 -0.0196068339 -0.0197987931 -0.0183514807
2.8 -5.33459653 -0.0238323677 -0.0177735576 -0.0162932037 -0.0147414796
3.2 -5.21279518 -0.0231795197 -0.0167086019 -0.0133321572 -0.0117262395
3.6 -5.12434404 -0.0227338875 -0.0160404805 -0.0106568054 -0.0090722544

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# CAS LDA PBE PBEot PBEot/n
1.0 -4.0940630555182125 -0.1165327398 -0.1260101251 -0.1171163612 -0.1015780781
1.2 -4.9023878900939728 -0.1118420122 -0.1183771678 -0.1090668088 -0.0937263434
1.4 -5.2892133974349225 -0.1080621203 -0.1126649205 -0.1022194066 -0.0871800616
1.6 -5.4584506249293074 -0.1047984235 -0.1074395785 -0.0956746265 -0.0809724627
1.8 -5.5115003480638336 -0.1019231311 -0.1024917893 -0.0892375496 -0.0749000546
2.0 -5.5022273469386445 -0.0993576077 -0.0978839454 -0.0828418562 -0.0689568934
2.4 -5.4045698939388913 -0.0948772734 -0.0895361018 -0.0697384486 -0.0571777717
2.8 -5.2838675299868632 -0.0909616258 -0.0819895427 -0.0558217369 -0.0452188023
3.2 -5.1805353173939901 -0.0874505726 -0.0751557501 -0.0417847122 -0.0335067018
3.6 -5.1055712686896850 -0.0840572354 -0.0689122355 -0.0291346585 -0.0230591121

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# CAS LDA PBE PBEot PBEot/n
1.0 -4.2425957670153380 -0.1137698788 -0.1202856883 -0.1118843538 -0.0965045752
1.2 -4.9746328909651361 -0.1113160969 -0.1163816716 -0.1072229137 -0.0916199913
1.4 -5.3298368240091651 -0.1082652432 -0.1123882038 -0.1018867173 -0.0863346699
1.6 -5.4827623899041473 -0.1050104754 -0.1074253021 -0.0956321641 -0.0804877599
1.8 -5.5271110505269334 -0.1020660678 -0.1025178443 -0.0892685613 -0.0746059578
2.0 -5.5134099285221101 -0.0994362928 -0.0979165095 -0.0828921994 -0.0687915085
2.4 -5.4125543958975424 -0.0949528957 -0.0896663462 -0.0698508812 -0.0572121124
2.8 -5.2914087272834474 -0.0912121333 -0.0824173326 -0.0561621611 -0.0454997207
3.2 -5.1881474059048651 -0.0878387099 -0.0758404469 -0.0423044076 -0.0339424629
3.6 -5.1130559517835028 -0.0844388362 -0.0696878538 -0.0296162681 -0.0234514311

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# ExFCI LDA PBE PBEot PBEot/n
1.0 -4.39540937 -0.0171793464 -0.0154697621 -0.0190033127 -0.0187006360
1.2 -5.13041555 -0.0145007772 -0.0127719801 -0.0161988159 -0.0159586157
1.4 -5.47669741 -0.0122858495 -0.0106257072 -0.0137711050 -0.0135632978
1.6 -5.61904085 -0.0107813783 -0.0091867326 -0.0120650257 -0.0118647928
1.8 -5.65246065 -0.0097392389 -0.0081892385 -0.0107989970 -0.0105934344
2.0 -5.62809801 -0.0089323574 -0.0074161619 -0.0097413071 -0.0095255836
2.4 -5.50628511 -0.0079140196 -0.0063990173 -0.0081304592 -0.0078785712
2.8 -5.36267549 -0.0074377193 -0.0058499889 -0.0068644975 -0.0065692668
3.2 -5.23810210 -0.0071417119 -0.0054782526 -0.0055919869 -0.0052682987
3.6 -5.14501489 -0.0069090490 -0.0051999845 -0.0043225085 -0.0039934122

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# CAS LDA PBE PBEot PBEot/n
1.0 -4.2304957703263106 -0.1143837164 -0.1213256525 -0.1127127519 -0.0973235935
1.2 -4.9700103024797322 -0.1114360430 -0.1167548578 -0.1074985128 -0.0918898566
1.4 -5.3269154273450479 -0.1083504374 -0.1126459596 -0.1020948251 -0.0865298410
1.6 -5.4803641672783616 -0.1051460180 -0.1077191484 -0.0958827825 -0.0806983504
1.8 -5.5249093363562238 -0.1022538199 -0.1028540320 -0.0895640367 -0.0748419151
2.0 -5.5114285806202243 -0.0996147815 -0.0982120974 -0.0831485127 -0.0689923278
2.4 -5.4109223159578885 -0.0950591630 -0.0898316137 -0.0699607208 -0.0572906241
2.8 -5.2898916601538053 -0.0912661491 -0.0824749492 -0.0561520704 -0.0454772563
3.2 -5.1866878308270232 -0.0878497050 -0.0758159995 -0.0422077568 -0.0338509255
3.6 -5.1116207957773838 -0.0844374501 -0.0696373332 -0.0294925656 -0.0233533409

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Data/H10/data_mrci+q Normal file
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#R DZ TZ QZ MRCI+Q+F12 : De=.6654 H
1.0 -4.21954 -- -- -4.4301
1.2 -5.02812 -5.13118 -- -5.1506
1.4 -5.40966 -5.47756 -5.48548 -5.4917
1.6 -5.57110 -5.61985 -5.62710 -5.6321
1.8 -5.61486 -5.65330 -5.66068 -5.6654
2.0 -5.59552 -5.62892 -5.63645 -5.6410
2.4 -5.47661 -5.50663 -5.51426 -5.5187
2.8 -5.33470 -5.36307 -5.37099 -5.3753
3.2 -5.21270 -5.23817 -5.24586 -5.2500
3.6 -5.12397 -5.14463 -5.15150 -5.1553

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Data/H10/exact-H10 Normal file
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#R MRCI+Q+F12 DZ TZ QZ : De=.6654 H
1.0 -4.4301 -4.21954 -- --
1.2 -5.1506 -5.02812 -5.13118 --
1.4 -5.4917 -5.40966 -5.47756 -5.48548
1.6 -5.6321 -5.57110 -5.61985 -5.62710
1.8 -5.6654 -5.61486 -5.65330 -5.66068
2.0 -5.6410 -5.59552 -5.62892 -5.63645
2.4 -5.5187 -5.47661 -5.50663 -5.51426
2.8 -5.3753 -5.33470 -5.36307 -5.37099
3.2 -5.2500 -5.21270 -5.23817 -5.24586
3.6 -5.1553 -5.12397 -5.14463 -5.15150

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Data/H10/plot_data.sh Executable file
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#!/bin/bash
basis=dz
atom=H
echo data_${atom}10_v${basis}_cas1010
# DZ
FCI=-4.992784034175441
FCI_LDA=-4.992784034175441
FCI_PBE=-4.992784034175441
FCI_PBEont=-4.992784034175441
FCI_PBEontden=-4.992784034175441
# TZ
FCI=-4.998098113018433
FCI_LDA=-4.998098113018433
FCI_PBE=-4.998098113018433
FCI_PBEont=-4.998098113018433
FCI_PBEontden=-4.998098113018433
exact=-5.00000
cat <<EOF > plot.plt
plot "data_${atom}10_v${basis}_cas1010" u 1:3 w l lw 3 title "FCI ${basis}", $FCI w l lw 3 title "2*${atom} FCI", "" u 1:(\$3+\$6) w l lw 3 title "FCI ${basis}+LDA", $FCI_LDA w l lw 3 title "2*(FCI ${atom} + LDA)", 'exact-${atom}10' u (\$1 * 0.529177):2 w l lw 3 smooth csplines title "Exact spline"
set term eps
set output "${atom}2_${basis}_LDA.eps"
replot
plot "data_${atom}10_v${basis}_cas1010" u 1:3 w l lw 3 title "FCI ${basis}", $FCI w l lw 3 title "2*${atom} FCI", "" u 1:(\$3+\$7) w l lw 3 title "FCI ${basis}+PBE", $FCI_PBE w l lw 3 title "2*(FCI ${atom} + PBE)", 'exact-${atom}10' u (\$1 * 0.529177):2 w l lw 3 smooth csplines title "Exact spline"
set term eps
set output "${atom}2_${basis}_PBE.eps"
replot
plot "data_${atom}10_v${basis}_cas1010" u 1:3 w l lw 3 title "FCI ${basis}", $FCI w l lw 3 title "2*${atom} FCI", "" u 1:(\$3+\$8) w l lw 3 title "FCI ${basis}+PBE on top", $FCI_PBEont w l lw 3 title "2*(FCI ${atom} + PBE on top)", 'exact-${atom}10' u (\$1 * 0.529177):2 w l lw 3 smooth csplines title "Exact spline"
set term eps
set output "${atom}2_${basis}_PBE_on_top.eps"
replot
plot "data_${atom}10_v${basis}_cas1010" u 1:3 w l lw 3 title "FCI ${basis}", $FCI w l lw 3 title "2*${atom} FCI", "" u 1:(\$3+\$9) w l lw 3 title "FCI ${basis}+PBE on top / density", $FCI_PBEontden w l lw 3 title "2*(FCI ${atom} + PBE on top / density)", 'exact-${atom}10' u (\$1 * 0.529177):2 w l lw 3 smooth csplines title "Exact spline"
set term eps
set output "${atom}2_${basis}_PBE_on_top_den.eps"
replot
set yrange [:0.05]
plot "data_${atom}10_v${basis}_cas1010" u 1:(\$3 - $FCI) w l lw 3 title "FCI ${basis}", "" u 1:(\$3+\$9 -$FCI_PBEontden ) w l lw 3 title "FCI ${basis}+PBE on top / density" , 'exact-${atom}10' u (\$1 * 0.529177):(\$2 - $exact) w l lw 3 smooth csplines title "Exact spline", 'exact-${atom}10' u (\$1 * 0.529177):(\$2 - $exact) w p ps 0.5 notitle
set term eps
set output "${atom}2_${basis}_PBE_on_top_den_vs_exact.eps"
replot
EOF
gnuplot plot.plt

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Data/H10/plot_data_mix.sh Executable file
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#!/bin/bash
basis=DZ
atom=N
cat <<EOF > plot_truncated.plt
#plot "data_${atom}2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", -108.7797414 w l lw 3 title "2*${atom} CAS", "" u 1:(\$2+\$3) w l lw 3 title "CAS+LDA", -108.91410101 w l lw 3 title "2*(CAS ${atom} + LDA)", "data_${atom}2_avdz_cas66" u 1:3 w l lw 3 title "FCI", -108.9739012 w l lw 3 title "2*${atom} FCI", "" u 1:(\$3+\$6) w l lw 3 title "FCI+LDA", -109.02698261 w l lw 3 title "2*(FCI ${atom} + LDA)"
plot "data_${atom}2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", "" u 1:(\$2+\$3) w l lw 3 title "CAS+LDA", "data_${atom}2_avdz_cas66" u 1:3 w l lw 3 title "FCI", "" u 1:(\$3+\$6) w l lw 3 title "FCI+LDA"
set term eps
set output "${atom}2_${basis}_LDA_tot.eps"
replot
#plot "data_${atom}2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", -108.7797414 w l lw 3 title "2*${atom} CAS", "" u 1:(\$2+\$4) w l lw 3 title "CAS+PBE", -108.92104742 w l lw 3 title "2*(CAS ${atom} + PBE)", "data_${atom}2_avdz_cas66" u 1:3 w l lw 3 title "FCI", -108.9739012 w l lw 3 title "2*${atom} FCI", "" u 1:(\$3+\$7) w l lw 3 title "FCI+PBE", -109.02004929 w l lw 3 title "2*(FCI ${atom} + PBE)"
plot "data_${atom}2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", "" u 1:(\$2+\$4) w l lw 3 title "CAS+PBE", "data_${atom}2_avdz_cas66" u 1:3 w l lw 3 title "FCI", "" u 1:(\$3+\$7) w l lw 3 title "FCI+PBE"
set term eps
set output "${atom}2_${basis}_PBE_tot.eps"
replot
#plot "data_${atom}2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", -108.7797414 w l lw 3 title "2*${atom} CAS", "" u 1:(\$2+\$5) w l lw 3 title "CAS+PBE on top", -108.90744369 w l lw 3 title "2*(CAS ${atom} + PBE on top)", "data_${atom}2_avdz_cas66" u 1:3 w l lw 3 title "FCI", -108.9739012 w l lw 3 title "2*${atom} FCI", "" u 1:(\$3+\$8) w l lw 3 title "FCI+PBE on top", -109.02337969 w l lw 3 title "2*(FCI ${atom} + PBE on top)"
plot "data_${atom}2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", "" u 1:(\$2+\$5) w l lw 3 title "CAS+PBE on top", "data_${atom}2_avdz_cas66" u 1:3 w l lw 3 title "FCI", "" u 1:(\$3+\$8) w l lw 3 title "FCI+PBE on top"
set term eps
set output "${atom}2_${basis}_PBE_on_top_tot.eps"
replot
#plot "data_${atom}2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", -108.7797414 w l lw 3 title "2*${atom} CAS", "" u 1:(\$2+\$6) w l lw 3 title "CAS+PBE on top", -108.89009886 w l lw 3 title "2*(CAS ${atom} + PBE on top)", "data_${atom}2_avdz_cas66" u 1:3 w l lw 3 title "FCI", -108.9739012 w l lw 3 title "2*${atom} FCI", "" u 1:(\$3+\$9) w l lw 3 title "FCI+PBE on top", -109.02120186 w l lw 3 title "2*(FCI ${atom} + PBE on top)"
plot "data_${atom}2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", "" u 1:(\$2+\$6) w l lw 3 title "CAS+PBE on top", "data_${atom}2_avdz_cas66" u 1:3 w l lw 3 title "FCI", "" u 1:(\$3+\$9) w l lw 3 title "FCI+PBE on top"
set term eps
set output "${atom}2_${basis}_PBE_on_top_den_tot.eps"
replot
EOF
gnuplot plot_truncated.plt

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Data/H10/plot_data_recap.sh Executable file
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basis=dz
atom=N
FCI=-108.9739012
FCI_LDA=-109.02698261
FCI_PBE=-109.02004929
FCI_PBEont=-109.02337969
FCI_PBEontden=-109.02120186
tFCI=-109.03390852
tFCI_LDA=-109.05776664519999
tFCI_PBE=-109.0534328248
tFCI_PBEont=-109.05786915259999
tFCI_PBEontden=-109.057425162
exact=-109.1698
cat <<EOF > plot.plt
set yrange [:0.1]
plot "data_${atom}2_av${basis}_cas66" u 1:(\$3 - $FCI) w l lw 3 title "FCI dz", "" u 1:(\$3+\$9 -$FCI_PBEontden ) w l lw 3 title "FCI dz +PBE on top / density"
replot "data_${atom}2_avtz_cas66" u 1:(\$3 - $tFCI) w l lw 3 title "FCI tz", "" u 1:(\$3+\$9 -$tFCI_PBEontden ) w l lw 3 title "FCI+PBE tz on top / density" , 'exact-${atom}2' u (\$1 * 0.529177):(\$2 - $exact) w l lw 3 smooth csplines title "Exact spline", 'exact-${atom}2' u (\$1 * 0.529177):(\$2 - $exact) w p ps 0.5 notitle
set term eps
set output "${atom}2_tz_PBE_on_top_den_recap.eps"
replot
EOF
gnuplot plot.plt

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Data/H10/plot_data_truncated.sh Executable file
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#!/bin/bash
basis=dz
atom=N
echo data_${atom}2_av${basis}_cas66_truncated
ls data_${atom}2_av${basis}_cas66_truncated
CAS=-108.77974145822795
CAS_LDA=-108.91410109542795
CAS_PBE=-108.92104742302794
CAS_PBEot=-108.90744344182795
CAS_PBEotden=-108.88995440442794
#CAS=-108.79521904536888
#CAS_LDA=-108.92959598016888
#CAS_PBE=-108.93664255376888
#CAS_PBEot=-108.92304394976888
#CAS_PBEotden=-108.90563120596889
exact=-109.1698
cat <<EOF > plot_truncated.plt
plot "data_${atom}2_av${basis}_cas66_truncated" u 1:2 w l lw 3 title "CAS", $CAS w l lw 3 title "2*${atom} CAS", "" u 1:(\$2+\$3) w l lw 3 title "CAS+LDA", $CAS_LDA w l lw 3 title "2*(CAS ${atom} + LDA)", 'exact-${atom}2' u (\$1 * 0.529177):2 w l lw 3 smooth csplines title "Exact spline"
set term eps
set output "${atom}2_${basis}_LDA_truncated.eps"
replot
plot "data_${atom}2_av${basis}_cas66_truncated" u 1:2 w l lw 3 title "CAS", $CAS w l lw 3 title "2*${atom} CAS", "" u 1:(\$2+\$4) w l lw 3 title "CAS+PBE", $CAS_PBE w l lw 3 title "2*(CAS ${atom} + PBE)", 'exact-${atom}2' u (\$1 * 0.529177):2 w l lw 3 smooth csplines title "Exact spline"
set term eps
set output "${atom}2_${basis}_PBE_truncated.eps"
replot
plot "data_${atom}2_av${basis}_cas66_truncated" u 1:2 w l lw 3 title "CAS", $CAS w l lw 3 title "2*${atom} CAS", "" u 1:(\$2+\$5) w l lw 3 title "CAS+PBE on top", $CAS_PBEot w l lw 3 title "2*(CAS ${atom} + PBE on top)", 'exact-${atom}2' u (\$1 * 0.529177):2 w l lw 3 smooth csplines title "Exact spline"
set term eps
set output "${atom}2_${basis}_PBE_on_top_truncated.eps"
replot
plot "data_${atom}2_av${basis}_cas66_truncated" u 1:2 w l lw 3 title "CAS", $CAS w l lw 3 title "2*${atom} CAS", "" u 1:(\$2+\$6) w l lw 3 title "CAS+PBE on top", $CAS_PBEotden w l lw 3 title "2*(CAS ${atom} + PBE on top)", 'exact-${atom}2' u (\$1 * 0.529177):2 w l lw 3 smooth csplines title "Exact spline"
set term eps
set output "${atom}2_${basis}_PBE_on_top_den_truncated.eps"
replot
set yrange [:0.1]
plot "data_${atom}2_av${basis}_cas66_truncated" u 1:(\$2 - $CAS) w l lw 3 title "CAS $basis", "" u 1:(\$2+\$6 -$CAS_PBEotden ) w l lw 3 title "CAS $basis +PBE on top / density" , 'exact-${atom}2' u (\$1 * 0.529177):(\$2 - $exact) w l lw 3 smooth csplines title "Exact spline", 'exact-${atom}2' u (\$1 * 0.529177):(\$2 - $exact) w p ps 0.5 notitle
set term eps
set output "${atom}2_${basis}_PBE_on_top_den_vs_exact_truncated.eps"
replot
EOF
gnuplot plot_truncated.plt

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(epstopdf) date: 2019-05-27 22:36:22
(epstopdf) size: 11714 bytes
(epstopdf) Command: <repstopdf --outfile=N2_dz_PBE_on_top_den_vs_ex
act_truncated-eps-converted-to.pdf N2_dz_PBE_on_top_den_vs_exact_truncated.eps>
@ -2001,11 +2001,11 @@ to.pdf used on input line 243.
(pdftex.def) Requested size: 510.0pt x 306.00317pt.
Package epstopdf Info: Source file: <N2_tz_PBE_on_top_den_vs_exact_truncated.ep
s>
(epstopdf) date: 2019-05-27 17:20:13
(epstopdf) date: 2019-05-27 22:36:22
(epstopdf) size: 27225 bytes
(epstopdf) Output file: <N2_tz_PBE_on_top_den_vs_exact_truncated-ep
s-converted-to.pdf>
(epstopdf) date: 2019-05-27 17:21:09
(epstopdf) date: 2019-05-27 22:36:22
(epstopdf) size: 11686 bytes
(epstopdf) Command: <repstopdf --outfile=N2_tz_PBE_on_top_den_vs_ex
act_truncated-eps-converted-to.pdf N2_tz_PBE_on_top_den_vs_exact_truncated.eps>
@ -2027,11 +2027,11 @@ Package pdftex.def Info: N2_tz_PBE_on_top_den_vs_exact_truncated-eps-converted-
to.pdf used on input line 244.
(pdftex.def) Requested size: 510.0pt x 306.00317pt.
Package epstopdf Info: Source file: <F2_dz_PBE_on_top_den_vs_exact.eps>
(epstopdf) date: 2019-05-27 18:08:43
(epstopdf) date: 2019-06-02 23:14:07
(epstopdf) size: 26944 bytes
(epstopdf) Output file: <F2_dz_PBE_on_top_den_vs_exact-eps-converte
d-to.pdf>
(epstopdf) date: 2019-05-27 18:10:16
(epstopdf) date: 2019-06-02 23:14:14
(epstopdf) size: 11745 bytes
(epstopdf) Command: <repstopdf --outfile=F2_dz_PBE_on_top_den_vs_ex
act-eps-converted-to.pdf F2_dz_PBE_on_top_den_vs_exact.eps>
@ -2052,11 +2052,11 @@ Package pdftex.def Info: F2_dz_PBE_on_top_den_vs_exact-eps-converted-to.pdf use
d on input line 253.
(pdftex.def) Requested size: 510.0pt x 306.00317pt.
Package epstopdf Info: Source file: <F2_tz_PBE_on_top_den_vs_exact.eps>
(epstopdf) date: 2019-05-27 18:08:43
(epstopdf) date: 2019-06-02 23:14:07
(epstopdf) size: 26960 bytes
(epstopdf) Output file: <F2_tz_PBE_on_top_den_vs_exact-eps-converte
d-to.pdf>
(epstopdf) date: 2019-05-27 18:10:16
(epstopdf) date: 2019-06-02 23:14:14
(epstopdf) size: 11736 bytes
(epstopdf) Command: <repstopdf --outfile=F2_tz_PBE_on_top_den_vs_ex
act-eps-converted-to.pdf F2_tz_PBE_on_top_den_vs_exact.eps>
@ -2112,8 +2112,8 @@ LaTeX Warning: There were multiply-defined labels.
)
Here is how much of TeX's memory you used:
21180 strings out of 493029
370324 string characters out of 6136233
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370324 string characters out of 6136235
480280 words of memory out of 5000000
24411 multiletter control sequences out of 15000+600000
37404 words of font info for 97 fonts, out of 8000000 for 9000
1141 hyphenation exceptions out of 8191
@ -2124,7 +2124,7 @@ f-dist/fonts/enc/dvips/libertine/lbtn_c6xmqr.enc}</usr/share/texlive/texmf-dist
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Output written on srDFT_SC.pdf (4 pages, 195470 bytes).
Output written on srDFT_SC.pdf (4 pages, 195474 bytes).
PDF statistics:
108 PDF objects out of 1000 (max. 8388607)
79 compressed objects within 1 object stream