! 8-atom Si cube, plus one interstitial Mg atom, ! low ecut, k=(111)/4 (no symm) for relaxation tests. ! forces are completely nutty with k=0 ndtset 4 istatr 8 istatshft 3 !Dataset 1 : self-consistent calculation prtden1 1 kptopt1 1 ngkpt1 2 2 2 tolwfr1 1.0d-13 !Dataset 2 : non-self-consistent calculation, for different k points getden2 1 iscf2 -2 kptopt2 0 nkpt2 4 kpt2 0 0 0 0.5 0 0 0.5 0.5 0 0.5 0.5 0.5 tolwfr2 1.0d-11 !Dataset 3 : non-self-consistent calculation, for different k points getden3 1 iscf3 -2 kptopt3 0 nkpt3 5 kpt3 0 0 0 0 0 0 ! Try twice, with a different number of bands 0.5 0 0 0.5 0.5 0 0.5 0.5 0.5 tolwfr3 1.0d-11 occopt3 2 nband3 6 5 2 4 4 wfoptalg3 3 eshift3 0.27 prtvol3 10 nline3 8 nstep3 10 !Dataset 4 : non-self-consistent calculation, with another shift getden4 1 iscf4 -2 kptopt4 0 nkpt4 1 kpt4 0 0 0 tolwfr4 1.0d-11 occopt4 2 nband4 3 wfoptalg4 3 eshift4 0.26 prtvol4 10 nline4 20 nstep4 10 !Common data acell 3*10.26311d0 diemac 12.d0 ecut 2.99 natom 9 nband 24 nstep 15 ntypat 2 occopt 1 typat 8*1 1*2 xred 0.000000000000 0.000000000000 0.000000000000 0.243302629360 0.243302629360 0.243302629360 0.000000000000 0.500000000000 0.500000000000 0.243302629360 0.756697370640 0.756697370640 0.500000000000 0.000000000000 0.500000000000 0.756697370640 0.243302629360 0.756697370640 0.500000000000 0.500000000000 0.000000000000 0.756697370640 0.756697370640 0.243302629360 0.500000000000 0.500000000000 0.500000000000 znucl 14 12 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/14si.pspnc, PseudosTM_pwteter/12mg.pspnc" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t45.abo, tolnlines = 5, tolabs = 5.0e-09, tolrel = 1.800e-03 #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = Unknown #%% keywords = #%% description = #%% 8 Silicon atoms + 1 interstitial Mg atom. #%% Try to get the inner bands (close to the Fermi energy), #%% not the lower ones, thanks to wfoptalg=2. #%% It works, but it does not seem very efficient. #%% Still subject of study. #%%