#Definition of the cell #*********************** acell 3*10.260157145 angdeg 3*55.63241086 #Definition of the atom types #*************************** ntypat 3 znucl 41 3 8 ixc 7 #Definition of the atoms #********************* natom 10 natrd 10 typat 2*1 2*2 6*3 xred -6.2167749000E-04 -6.2167749000E-04 -6.2167749000E-04 4.9937832251E-01 4.9937832251E-01 4.9937832251E-01 2.8311188469E-01 2.8311188469E-01 2.8311188469E-01 7.8311188469E-01 7.8311188469E-01 7.8311188469E-01 7.1853575943E-01 3.6749800127E-01 1.0707868171E-01 1.0707868171E-01 7.1853575943E-01 3.6749800127E-01 3.6749800127E-01 1.0707868171E-01 7.1853575943E-01 8.6749800127E-01 2.1853575943E-01 6.0707868171E-01 6.0707868171E-01 8.6749800127E-01 2.1853575943E-01 2.1853575943E-01 6.0707868171E-01 8.6749800127E-01 #Definition of the plane wave basis set, and k points #*************************************************** ecut 3 kptopt 1 ngkpt 4 4 4 nshiftk 1 shiftk 0.5 0.5 0.5 nband 34 #Definition of the SCF procedure #******************************* nstep1 12 nstep2 5 diemac 6.0 toldfe 1.0d-10 ndtset 2 jdtset 1 2 berryopt1 -1 rfdir1 1 1 1 berryopt2 4 efield2 0.0001 0.00 0.00 getwfk2 1 nbdbuf 0 paral_kgb 0 pp_dirpath "$ABI_PSPDIR" pseudos "41nb_001023.pspfhi, 03li.pspfhi, 08o_001023.pspfhi" #%% #%% [setup] #%% executable = abinit #%% [files] #%% [paral_info] #%% nprocs_to_test = 1, 2, 4, 10 #%% max_nprocs = 10 #%% [NCPU_1] #%% files_to_test = t06_MPI1.out, tolnlines= 7, tolabs= 1.1e-2, tolrel= 8.0e-4, fld_options = -easy #%% [NCPU_2] #%% files_to_test = t06_MPI2.out, tolnlines= 7, tolabs= 1.1e-2, tolrel= 8.0e-4, fld_options = -easy #%% [NCPU_4] #%% files_to_test = t06_MPI4.out, tolnlines= 7, tolabs= 1.1e-2, tolrel= 8.0e-4, fld_options = -easy #%% [NCPU_10] #%% files_to_test = t06_MPI10.out, tolnlines= 7, tolabs= 1.1e-2, tolrel= 8.0e-4, fld_options = -easy #%% [extra_info] #%% keywords = NC, DFPT #%% authors = M. Veithen, D.R. Hamann #%% description = #%% LiNbO3, parallelism over k points #%% (coming from test v4#55 written by MVeithen, then modified by DHamann) #%% Test parallelism of the Berry phase calculation, and finite electric field calculation. #%%