# 8-atom Si cube, low ecut, k=(111)/4 (no symm) for relaxation tests. # forces are completely nutty with k=0 acell 3*10.26311d0 diemac 12.d0 ecut 2.99 enunit 2 intxc 1 kptopt 0 kpt 1 1 1 -1 1 1 1 -1 1 1 1 -1 kptnrm 4 natom 8 nband 16 nkpt 4 nline 2 nstep 15 nsym 1 ntypat 1 occ 16*2.0d0 occopt 0 ortalg 4 prtden 1 prtpot 1 prtgeo 4 prtvol 10 rprim 1 0 0 0 1 0 0 0 1 timopt -1 tolwfr 1.0d-13 typat 8*1 wtk 4*1 xred .000000000000 .000000000000 .000000000000 .250000000000 .250000000000 .250000000000 .000000000000 .500000000000 .500000000000 .250000000000 .750000000000 .750000000000 .500000000000 .000000000000 .500000000000 .750000000000 .250000000000 .750000000000 .500000000000 .500000000000 .000000000000 .750000000000 .750000000000 .250000000000 znucl 14 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/14si.pspnc" #%% #%% [setup] #%% executable = abinit #%% test_chain = t27.in, t28.in, t29.in #%% [files] #%% files_to_test = #%% t27.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00 #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = Unknown #%% keywords = #%% description = #%% 8-atom Si cube to set up brdmin and MD runs with natfix. #%% Output also DEN, POT and GEO files #%%