# Minimal file to test structure (inaccurate POSCAR) and symmetry recognition structure "poscar:t21_POSCAR_mp-11213" # 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 "56ba.2.hgh, 47ag.1.hgh, 51sb.5.hgh" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t21.out , tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00 #%% [paral_info] #%% max_nprocs = 1 #%% [shell] #%% pre_commands = #%% iw_cp t21_POSCAR_mp-11213 t21_POSCAR_mp-11213; #%% [extra_info] #%% authors = X. Gonze #%% references = #%% keywords = POSCAR #%% description = #%% Ba2 Ag2 Sb2 six atoms per cell, hexagonal, inaccurate parameters. #%% Test inaccurate POSCAR and symmetry recognition #%% topics = crystal #%%