# Chain of Mg2 molecules, not aligned, in slab supercell fftalg 412 exchn2n3d 1 densfor_pred 0 prtwf 0 #Common input variables acell 22 26 13 diemac 2.0d0 ecut 8 kptopt 0 nkpt 1 kpt 1/4 1/4 1/4 natom 2 nband 2 nstep 11 nsym 1 ntypat 1 occopt 1 tolwfr 1.0d-14 typat 1 1 znucl 12 xcart -0.2 -0.3 -2.8 0.2 0.3 2.8 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosHGH_pwteter/12mg.2.hgh" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t92.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00 #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = Unknown #%% keywords = #%% description = #%% Test of Mg2 molecule chains, in a slab supercell geometry. #%% Symmetries are broken. k point (1/4 1/4 1/4) #%% Use fftalg 412 and exchn2n3 1. #%% Suitable for tests of space parallelisation. #%%