# Minimal file to test structure (inaccurate POSCAR) and symmetry recognition structure "poscar:t199_POSCAR_mp-1246974" # Minimal parameters ecut 2 tolwfr 1.0d-12 nstep 1 nline 1 # k-point grid kptopt 1 shiftk 0.0 0.0 0.0 ngkpt 1 1 1 #Pseudos pp_dirpath "$ABI_PSPDIR/PseudosHGH_pwteter" pseudos "12mg.2.hgh, 21sc.3.hgh, 23v.5.hgh, 16s.6.hgh" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t199.abo , tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00 #%% [paral_info] #%% max_nprocs = 1 #%% [shell] #%% pre_commands = #%% iw_cp t199_POSCAR_mp-1246974 t199_POSCAR_mp-1246974; #%% [extra_info] #%% authors = X. Gonze #%% references = #%% keywords = POSCAR #%% description = #%% Mg2 Sc2 V2 S8, inaccurate parameters. #%% Test inaccurate POSCAR and symmetry recognition #%% topics = crystal #%%