# Si in diamond structure; 2 special points; low ecut. acell 3*10.26311 diemac 12.0d0 ecut 5.8 enunit 2 intxc 1 irdwfk 1 kptopt 0 kpt 1 1 1 1 2 2 kptnrm 4 natom 2 nband 4 nkpt 2 nline 3 nstep 0 nsym 24 ntypat 1 occ 4*2.0d0 occopt 0 prtden 1 rprim 0 .5 .5 .5 0 .5 .5 .5 0 symrel 1 0 0 0 1 0 0 0 1 0 1 -1 1 0 -1 0 0 -1 0 -1 1 0 -1 0 1 -1 0 -1 0 0 -1 0 1 -1 1 0 0 1 0 0 0 1 1 0 0 1 0 -1 0 0 -1 0 1 -1 0 -1 0 1 -1 0 0 -1 1 -1 0 1 -1 1 0 -1 0 0 0 0 1 1 0 0 0 1 0 0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0 -1 1 0 -1 0 0 -1 0 1 1 0 -1 0 1 -1 0 0 -1 0 1 0 1 0 0 0 0 1 -1 0 1 -1 0 0 -1 1 0 0 -1 0 0 -1 1 1 -1 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 0 -1 0 0 -1 1 0 0 -1 1 0 -1 0 1 -1 0 0 1 0 1 0 1 0 0 0 -1 1 1 -1 0 0 -1 0 -1 0 0 -1 1 0 -1 0 1 1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1 tnons 72*0.0 tolwfr 1.0d-12 typat 1 1 wtk 1 3 xred 3*0.00d0 3*0.25d0 znucl 14 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/14si.pspnc" #%% #%% [setup] #%% executable = abinit #%% input_prefix = t05o #%% test_chain = t03.abi, t05.abi, t06.abi, t07.abi, t08.abi, t09.abi, t11.abi, t12.abi, t14.abi, t16.abi #%% [files] #%% files_to_test = #%% t08.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00 #%% [shell] #%% post_commands = #%% ww_cp t08o_DEN t09i_DEN; #%% ww_cp t08o_DEN t11i_DEN; #%% ww_cp t08o_DEN t12i_DEN #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = Unknown #%% keywords = #%% description = #%% Run with frozen wf (wf.05 again)--irdwfk=1, nstep=0. Use same job #%% to produce density file t08o_DEN using prtden=1. Note that energy #%% and stresses should agree among 05, 06, and 08. Slightly different #%% result for stress in case 06 shows evidence of the sensitivity of #%% stress to convergence. #%%