# Elongated Al , Body-centered tetragonal ndtset 2 acell 2*5.2 7.70 spgroup 139 #In the first dataset, a conventional cell is generated natom1 2 brvltt1 0 kpt1 0 0 0 wtk1 1 nkpt1 1 chkprim1 0 #In the second dataset, a primitive cell is generated natom2 1 brvltt2 -1 kpt2 0 0 0 wtk2 1 nkpt2 1 #Other, common input variables ecut 10 kptopt 0 intxc 1 ixc 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 = #%% t60.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00 #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% keywords = #%% authors = Unknown #%% description = #%% Space group number 139 : elongated aluminum, BCT #%% topics = UnitCell, SmartSymm #%%