# Si in diamond structure; 2 special points; low ecut. # The use of the dilatmx variable ndtset 3 getwfk -1 dilatmx: 1.0 dilatmx+ 0.2 chkdilatmx 0 acell 3*10.00d0 diemac 12.0d0 ecut 3.0 enunit 2 intxc 1 kptopt 0 kpt 1 1 1 1 2 2 kptnrm 4 natom 2 nband 4 nkpt 2 nline 3 nstep 10 nsym 24 ntypat 1 occopt 1 prtvol 10 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 toldfe 1.0d-10 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 #%% [files] #%% files_to_test = #%% t77.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00 #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% keywords = NC #%% authors = Unknown #%% description = #%% 2 special k point Si in 2-atom diamond unit cell. #%% Test dilatmx. Increase it, the number of planewaves increases, but #%% the total energy stays practically the same. The small fluctuations #%% (-8.7967199088907, #%% -8.7967198524822, #%% -8.7967198520954 ) come from varying the FFT grid size, with #%% effect on the xc functional. It has been checked that using exactly the #%% same FFT grid for the three cases gives the same energy. #%% It has been checked also that larger fluctuations arise with intxc=0. #%%