# Crazy orthorhombic Si cell with 16 atoms. # Used to test the generation of symmetry matrices from # input spatial group and different orientations and origins ndtset 12 prtvol -1 spgorig1 1 spgaxor1 1 spgorig2 1 spgaxor2 2 spgorig3 1 spgaxor3 3 spgorig4 1 spgaxor4 4 spgorig5 1 spgaxor5 5 spgorig6 1 spgaxor6 6 spgorig7 2 spgaxor7 1 spgorig8 2 spgaxor8 2 spgorig9 2 spgaxor9 3 spgorig10 2 spgaxor10 4 spgorig11 2 spgaxor11 5 spgorig12 2 spgaxor12 6 spgroup 68 chkprim 0 #common declarations natom 16 acell 3*10.26311 rprim 1 0 0 0 1 0 0 0 1 diemac 12.d0 ecut 2.00 enunit 2 intxc 1 kptopt 0 kpt 0 0 0 kptnrm 1 natrd 1 nband 32 nkpt 1 nline 1 nstep 1 ntypat 1 occopt 1 tolwfr 1.0d-13 wtk 1 xred .1 .1 .1 znucl 14 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosGTH_pwteter/14si.pspgth" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t93.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00 #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% keywords = NC #%% authors = Unknown #%% description = #%% Crazy orthorhombic 16-atoms Si cell. Test the symmetrizer. #%% Long test for all possible orientations and origin choices. #%% Dataset 1-6 : space group origin choice 1 #%% Dataset 7-12 : space group origin choice 2 #%% Dataset 1,7; 2,8; 3,9; 4,10; 5,11; and 6,12 all the possible orientations. #%% Note : since the sets of atoms generated for different orientations #%% are not equivalent, the final energies also differ. #%%