# FCC Al; 2 special points timopt -1 ndtset 2 acell 3*7.60 spgroup 225 #In the first dataset, a conventional cell is generated natom1 4 brvltt1 0 ngkpt1 2 2 2 nkpt1 1 chkprim1 0 #In the second dataset, a primitive cell is generated natom2 1 brvltt2 -1 ngkpt2 2 2 2 nshiftk2 4 shiftk2 0.5 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.0 0.0 0.5 nkpt2 2 #Other, common input variables ecut 10 intxc 1 ixc 1 kptopt 1 natrd 1 nstep 8 ntypat 1 occopt 4 toldfe 1.0d-6 xred 0.0 0.0 0.0 znucl 13.0 pp_dirpath "$ABI_PSPDIR" pseudos "13al.981214.fhi" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t59.out,tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00 #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% keywords = #%% authors = Unknown #%% description = #%% Space group number 225 : FCC Aluminum, in both conventional and #%% primitive unit cells. #%% topics = UnitCell, SmartSymm #%%