# FCC Al; non-selfconsistent computation of wavefunctions istatr 999 ndtset 2 iscf -2 nqpt1 0 nqpt2 1 qpt2 0.25 -0.125 0.125 acell 3*7.56 densty 1.2 ecut 10 enunit 2 kptopt 3 localrdwf 1 nkpt 256 ngkpt 4 4 4 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 natom 1 nband 5 nbdbuf 0 nstep 20 ntypat 1 occopt 4 paral_kgb 0 prteig 1 rprim 0 .5 .5 .5 0 .5 .5 .5 0 timopt 2 tolwfr 1.0d-18 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 = t51.abi, t52.abi, t53.abi #%% [files] #%% [paral_info] #%% nprocs_to_test = 1, 2, 4, 10 #%% max_nprocs = 10 #%% [NCPU_1] #%% files_to_test = t52_MPI1.abo, tolnlines= 0, tolabs= 0.0, tolrel= 0.0 #%% [NCPU_2] #%% files_to_test = t52_MPI2.abo, tolnlines= 0, tolabs= 0.0, tolrel= 0.0 #%% [NCPU_4] #%% files_to_test = t52_MPI4.abo, tolnlines= 0, tolabs= 0.0, tolrel= 0.0 #%% [NCPU_10] #%% files_to_test = t52_MPI10.abo, tolnlines= 0, tolabs= 0.0, tolrel= 0.0 #%% [extra_info] #%% keywords = NC #%% authors = Unknown #%% description = FCC Al; non-selfconsistent computation of wavefunctions #%%