# Si in diamond structure; 2 special points; low ecut. # Cell optimisation, very low cut-off, still meaningfull. # DATASET configuration #---------------------- ndtset 2 # Atomic Structure #----------------- acell 3*10.40d0 natom 2 ntypat 1 rprim 0 .5 .5 .5 0 .5 .5 .5 0 typat 1 1 xred 3*0.00d0 3*0.25d0 znucl 14 # Structure Optimization #----------------------- ionmov 2 ntime 4 optcell 1 dilatmx 1.01 strfact 100. tolmxf 1.0d-4 # Other Variables #---------------- getcell -1 ecut: 2.0 ecut+ 0.2 ecutsm 0.5 intxc 1 diemac 12.0d0 enunit 2 kptopt 0 kpt 1 1 1 1 2 2 kptnrm 4 nband 4 nkpt 2 nline 3 nstep 10 nsym 24 occopt 1 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 wtk 1 3 ## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t78.out, tolnlines = 2, tolabs = 6.0e-8, tolrel = 2.0e-10 #%% psp_files = 14si.pspnc #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% keywords = NC #%% authors = Unknown #%% description = #%% 2 special k point Si in 2-atom diamond unit cell. #%% Optimization of unit cell volume (optcell=1). #%% Use 2 datasets, and the variable getcell. #%% topics = GeoOpt #%%