# Minimal file to test structure (inaccurate POSCAR) and symmetry recognition structure "poscar:t20_POSCAR_mp-10173" # 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 "3li.1.hgh" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t20.out , tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00 #%% [paral_info] #%% max_nprocs = 1 #%% [shell] #%% pre_commands = #%% iw_cp t20_POSCAR_mp-10173 t20_POSCAR_mp-10173; #%% [extra_info] #%% authors = X. Gonze #%% references = #%% keywords = POSCAR #%% description = #%% Li two atoms per cell, HCP, inaccurate parameters. #%% Test inaccurate POSCAR and symmetry recognition #%% topics = crystal #%%