# FCC Al; 10 special points # Test of multidataset mode, with getwfk/=0 ndtset 4 getwfk -1 tsmear1 0.08 tsmear2 0.08 tsmear3 0.04 tsmear4 0.02 acell 3*7.56 ecut 10 enunit 2 kptopt 0 nkpt 10 kpt .37500000000000 .37500000000000 .37500000000000 .37500000000000 .37500000000000 .12500000000000 .50000000000000 .50000000000000 .12500000000000 .37500000000000 .37500000000000 .62500000000000 .37500000000000 .12500000000000 .12500000000000 .25000000000000 .50000000000000 .12500000000000 .37500000000000 .12500000000000 .62500000000000 .00000000000000 .12500000000000 .50000000000000 .12500000000000 .12500000000000 .12500000000000 .25000000000000 .25000000000000 .12500000000000 kptnrm 1 wtk .03125000000000 .09375000000000 .09375000000000 .09375000000000 .09375000000000 .18750000000000 .18750000000000 .09375000000000 .03125000000000 .09375000000000 intxc 1 natom 1 nband 4 nline 3 nstep 7 nsym 24 ntypat 1 occopt 4 rprim 0 .5 .5 .5 0 .5 .5 .5 0 symrel 1 0 0 0 1 0 0 0 1 0 1 -1 1 0 -1 0 0 -1 -1 0 0 -1 0 1 -1 1 0 0 -1 1 0 -1 0 1 -1 0 -1 0 1 -1 0 0 -1 1 0 0 -1 0 0 -1 1 1 -1 0 0 -1 1 1 -1 0 0 -1 0 0 1 -1 0 0 -1 1 0 -1 0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0 1 0 -1 0 1 -1 0 0 -1 1 -1 0 0 -1 0 0 -1 1 -1 0 0 -1 1 0 -1 0 1 0 1 0 1 0 0 0 0 1 0 0 1 0 1 0 1 0 0 1 0 0 0 0 1 0 1 0 0 0 1 1 0 0 0 1 0 0 1 0 0 0 1 1 0 0 -1 0 1 -1 1 0 -1 0 0 0 0 -1 0 1 -1 1 0 -1 1 0 -1 0 0 -1 0 1 -1 1 -1 0 0 -1 1 0 -1 0 0 -1 0 1 -1 0 0 -1 1 -1 1 0 -1 0 0 -1 0 1 tnons 72*0.0d0 toldfe 1.0d-6 typat 1 xred 0.0 0.0 0.0 znucl 13.0 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosGTH_pwteter/13al.pspgth" #%% #%% [setup] #%% executable = abinit #%% test_chain = t62.in, t63.in #%% [files] #%% files_to_test = #%% t62.out, tolnlines = 1, tolabs = 1.100e-09, tolrel = 1.100e-04 #%% [paral_info] #%% max_nprocs = 10 #%% [extra_info] #%% keywords = NC #%% authors = Unknown #%% description = #%% Test multi-dataset mode. Al metal, 10 k points. #%% Vary tsmear (0.08; 0.08; 0.04; 0.02). #%% Start from the output wfs of the previous dataset. #%%