# FCC Al; 10 special points # Test of multidataset mode, with getwfk/=0 # Here, test the concept of one input file for a collection of runs # Consider that the previous test has already generated output wfs files, # and use them ndtset 1 jdtset 5 getwfk 4 tsmear1 0.08 tsmear2 0.08 tsmear3 0.04 tsmear4 0.02 # The four previous data were already in the previous test. The next one # is to be computed this time. tsmear5 0.01 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 #%% output_prefix = t62o #%% test_chain = t62.in, t63.in #%% [files] #%% files_to_test = #%% t63.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00 #%% [paral_info] #%% max_nprocs = 10 #%% [extra_info] #%% keywords = NC #%% authors = Unknown #%% description = #%% Test multi-dataset mode. Al metal, 10 k points. #%% Start from the output wfs of the previous dataset. Compute tsmear=0.01. #%% Test the idea of using one input file for different runs. #%% The input file is the same as for test 63, except for the addition of one dataset. #%%