#chkexit 1 #wfoptalg 1 ecut 50.0 ecutsm 0.5 accuracy 3 # ngfft 96 96 96 dilatmx 1.05 #iprcel 45 #diemix 0.5 # model DIElectric MIXing factor #usepawu 1 #pawecutdg 50.0 #pawovlp 100 #lpawu 2 2 -1 -1 -1 #upawu 7 7 0 0 0 #jpawu 1 1 0 0 0 vdw_xc 2 #nband=120 occopt1 1 tsmear1 0.01 kptopt 1 ngkpt 4 4 4 # computational optimization autoparal 0 paral_kgb 1 #max_ncpus=128 npband 4 bandpp 1 npkpt 32 npfft 1 #use_slk 1 #np_slk 4 # system chkprim 0 # spgroup 161 # SPGAXOR 2 symmorphi 0 znucl 26 6 1 9 natom 42 ntypat 4 nsppol 1 nspden 1 typat 20*2 10*3 10*4 2*1 rprim 12.6118353 0.0000000 -0.8672512 0.0000000 19.1928052 0.0000000 -5.6657685 0.0000000 12.7253927 xred 0.341088945 0.750000000 0.430594829 0.662214176 0.250000000 0.582707689 0.150233870 0.679361463 0.091525313 0.843878789 0.320175210 0.920464605 0.843878789 0.179824778 0.920464605 0.150233870 0.820638583 0.091525313 0.267882359 0.635692322 0.300997135 0.731716496 0.364243300 0.712210793 0.731716496 0.135756711 0.712210793 0.267882359 0.864307678 0.300997135 0.829905527 0.750000000 0.404572407 0.163378763 0.250000000 0.582084495 0.756206936 0.635782757 0.275472878 0.230240953 0.364286988 0.711586618 0.230240953 0.135713012 0.711586618 0.756206936 0.864217289 0.275472878 0.635866217 0.679661270 0.067138455 0.338037593 0.320759247 0.921273469 0.338037593 0.179240730 0.921273469 0.635866217 0.820338777 0.067138455 0.080587511 0.250000000 0.415613191 0.206439486 0.465702557 0.659962976 0.206439486 0.034297420 0.659962976 0.411449151 0.383212440 0.056093412 0.411449151 0.116787549 0.056093412 0.438429123 0.750000000 0.596337881 0.300291420 0.534215381 0.352115798 0.300291420 0.965784665 0.352115798 0.076821639 0.617205597 0.956243228 0.076821639 0.882794449 0.956243228 0.966837658 0.750000000 0.613548886 0.807568887 0.507678429 0.337497408 0.807568887 0.992321617 0.337497408 0.550049918 0.601339040 0.895466285 0.550049918 0.898660914 0.895466285 0.562272428 0.250000000 0.372165638 0.712464199 0.492894346 0.650411279 0.712464199 0.007105647 0.650411279 0.956546002 0.397644392 0.090989314 0.956546002 0.102355631 0.090989314 0.485564940 0.750000000 0.231490307 0.518332146 0.250000000 0.771985968 ndtset 3 jdtset 1 3 4 # # restartxf1=-1 nband1 96 nline1 4 nstep1 200 #scf steps kptopt1 1 getwfk1 0 prtden1 1 #tolwfr1 1.0d-15 iscf1 5 ionmov1 0 optcell1 0 !strfact=1d0 ntime1 200 nband3 96 getcell3 1 getxred3 1 # nband3 34 nstep3 500 #scf steps kptopt3 1 #getwfk3 1 getden3 1 tolwfr3 1.0d-22 iscf3 -2 berryopt3 -1 rfdir3 1 1 1 # polcen3 -0.5 -0.5 -0.5 # #getcell4 1 #getxred4 1 nband4 96 #nline4 4 nstep4 500 #scf steps kptopt4 1 getwfk4 1 berryopt4 16 # reduced D red_efield4 1e-6 0.0 0.0 red_dfield4 0.01 0.0 0.0 #berryopt4 6 # reduced D #efield4 -1e-8 0 0 #dfield4 0.001 0.0 0.0 rfdir4 1 0 0 #polcen4 -0.5 -0.5 -0.5 iscf4 7 ionmov4 2 optcell4 2 ntime4 200 berrysav4 0 ddamp4 1.00 maxestep4 0.02