# Test Al XML pseudopotential - ATOM natom 1 ntypat 1 typat 1 znucl 13 ndtset 3 acell1 3.95 3.95 3.95 Angstrom acell2 3.98 3.98 3.98 Angstrom acell3 4.01 4.01 4.01 Angstrom rprim 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 xred 0.000 0.000 0.000 natrd 1 natfix 1 iatfix 1 optcell 0 dilatmx 1.1 ecut 8.970000 ecutsm 0.5 nband 10 kptopt 1 ngkpt 10 10 10 nshiftk 4 shiftk 0.5 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.0 0.0 0.5 iscf 5 nstep 30 toldfe 1.0d-08 tolmxf 1.0d-05 occopt 3 tsmear 0.01 ionmov 0 ntime 0 prtden 0 prtpot 0 prtvha 0 prtvhxc 0 prtvxc 0 prt1dm 0 ixc -101130 pp_dirpath "$ABI_PSPDIR" pseudos "13_Al_atom.psml" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t12.abo, tolnlines = 3, tolabs = 1.1e-06, tolrel = 0.002 #%% [paral_info] #%% max_nprocs = 8 #%% [extra_info] #%% authors = Y. Pouillon, J. Junquera #%% keywords = NC #%% description = #%% Total energy vs. cell size for bulk FCC aluminium #%%