# Test different features of the symmetry finder ndtset 4 #Handling of non-primitive cells acell1 1.0 1.0 1.0 chkprim1 0 rprim1 4.0 0.0 0.0 0.0 5.0 0.0 0.0 0.0 6.0 xred1 0.0 0.0 0.0 0.0 0.0 0.5 acell2 1.0 1.0 1.0 chkprim2 0 rprim2 4.0 0.0 0.0 0.0 5.0 0.0 0.2 0.0 6.0 xred2 0.0 0.0 0.0 0.5 0.5 0.0 #Handling a glide plane acell3 4.0 5.0 6.0 xred3 0.0 0.0 -0.2 0.0 0.5 0.2 #Handling screw axis acell4 5.0 5.0 6.0 angdeg4 90 90 120 natom4 3 xred4 0.5 0.0 0.0 0.0 0.5 0.333333333333 -0.5 -0.5 0.666666666666 #Common data (completely silly) ecut 3.0 intxc 1 kptopt 0 kpt 3*0.0 natom 2 nkpt 1 nsym 0 nstep 1 ntypat 1 toldff 1.d-8 typat 1 1 1 wtk 1.0d0 znucl 12.0 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/12mg.pspnc" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t55.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00 #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% keywords = #%% authors = Unknown #%% description = #%% Test different additional features of the symmetry finder : #%% - handling non-primitive cells #%% - handling glide planes #%% - handling screw axes #%%