# Crazy Si cell with 4 atoms. # Used to test the generation of symmetry matrices from # input spatial group # checks several orientation into an orthorhombic space group ndtset 4 spgaxor1 1 spgaxor2 3 spgaxor3 5 spgaxor4 7 spgroup 62 #common declarations natom 8 acell 3*10.26311 rprim 1 0 0 0 1 0 0 0 1 diemac 12.d0 ecut 1.00 enunit 2 intxc 1 kpt 0 0 0 kptnrm 1 natrd 1 nband 16 kptopt 0 nkpt 1 nline 1 nstep 1 ntypat 1 occopt 1 prtvol 10 tolwfr 1.0d-13 wtk 1 xred .1 .2 .3 znucl 14 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosGTH_pwteter/14si.pspgth" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t92.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00 #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% keywords = NC #%% authors = Unknown #%% description = #%% Crazy 8-atom Si cell. Test the symmetrizer: #%% Fast test for the same orthorhombic group, uses different orientations. #%% Note : since the sets of atoms generated for different orientations #%% are not equivalent, the final energies also differ. #%%