# 8-atom Si cube, low ecut, k=(111)/4 (no symm) for relaxation tests. # forces are completely nutty with k=0 natfix 7 iatfix 8 7 6 5 4 3 2 acell 3*10.26311 diemac 12.0d0 ecut 2.99 enunit 2 intxc 1 ionmov 4 densfor_pred 1 iprcfc 1 iscf 2 kptopt 0 kpt 1 1 1 -1 1 1 1 -1 1 1 1 -1 kptnrm 4 natom 8 nband 16 nkpt 4 nline 3 nstep 80 nsym 1 ntime 10 ntypat 1 occ 16*2.0d0 occopt 0 rprim 1 0 0 0 1 0 0 0 1 xred .001000000000 .000000000000 .000000000000 .250000000000 .250000000000 .250000000000 .000000000000 .500000000000 .500000000000 .250000000000 .750000000000 .750000000000 .500000000000 .000000000000 .500000000000 .750000000000 .250000000000 .750000000000 .500000000000 .500000000000 .000000000000 .750000000000 .750000000000 .250000000000 tolmxf 1.0d-5 toldff 1.0d-6 typat 8*1 wtk 4*1 znucl 14 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/14si.pspnc" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = t44.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00 #%% [paral_info] #%% max_nprocs = 4 #%% [extra_info] #%% keywords = NC #%% authors = Unknown #%% description = #%% Test the option ionmov=4. 8-atom Si cube, non spin-polarized. #%% Same test as number 22a of fast, except for the change #%% of ionmov, no reading of wavefunctions, iscf to 2, and different #%% tolerance criteria. #%% topics = GeoOpt #%%