# Si in diamond structure; 2 special points; low ecut. # Compute a etot vs acel curve, using a series defined for acell ndtset 21 getwfk -1 acell: 3*10.10d0 acell+ 3*0.01d0 diemac 12.0d0 ecut 3.0 ecutsm 0.50 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 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-7 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 = #%% t76.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 ecutsm. Determine a smooth etot vs acel curve #%% (one can try with ecutsm=0.0d0 to see the difference !) #%% Stress is correct. For example, #%% at acell=10.10 (volume=2.5757525E+02), one obtains etotal=-8.7850566628 #%% at acell=10.12 (volume=2.5910843E+02), one obtains etotal=-8.7851433215, #%% giving a finite-difference estimate of the stress ( d(etotal)/d(volume) ) #%% at 10.11 to be -5.6522d-5, while the code gives -5.6582015717E-05 #%%