# Finite electric field calculation of alas at clamped atomic positions # (after M. Veithen, 04.5.2005) #Definition of the elementary cell #********************************* acell 3*10.53 rprim 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 #Definition of the atoms #*********************** natom 2 ntypat 2 znucl 13 33 typat 1 2 xred 0.00 0.00 0.00 0.25 0.25 0.25 #Definition of the SCF procedure #******************************* toldfe 1.0d-22 # ultratight convergence so all test # platforms show same convergence # behavior in the 7 allowed steps nstep 7 nband 4 nbdbuf 0 #Definition of the plane wave basis set #************************************** ecut 3.2 pawecutdg 8 kptopt 1 symmorphi 0 ngkpt 8 8 8 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 # ndtset 11 ndtset 2 jdtset 11 21 # 22 23 24 25 # The additional 9 values of the field have been suppressed to spare CPU time # 31 # 32 33 34 35 paral_kgb 0 paral_atom 0 berryopt11 -1 rfdir11 1 1 1 berryopt21 4 efield21 0.0001 0.0001 0.0001 getwfk21 11 #berryopt22 4 efield22 0.0002 0.0002 0.0002 getwfk22 21 #berryopt23 4 efield23 0.0003 0.0003 0.0003 getwfk23 22 #berryopt24 4 efield24 0.0004 0.0004 0.0004 getwfk24 23 #berryopt25 4 efield25 0.0005 0.0005 0.0005 getwfk25 24 #berryopt31 4 efield31 -0.0001 -0.0001 -0.0001 getwfk31 11 #berryopt32 4 efield32 -0.0002 -0.0002 -0.0002 getwfk32 31 #berryopt33 4 efield33 -0.0003 -0.0003 -0.0003 getwfk33 32 #berryopt34 4 efield34 -0.0004 -0.0004 -0.0004 getwfk34 33 #berryopt35 4 efield35 -0.0005 -0.0005 -0.0005 getwfk35 34 bfield 3*0.0 pp_dirpath "$ABI_PSPDIR" pseudos "al_ps.abinit.paw, as_ps.paw" #%% #%% [setup] #%% executable = abinit #%% [files] #%% [paral_info] #%% nprocs_to_test = 1, 2, 4 #%% max_nprocs = 4 #%% [NCPU_1] #%% files_to_test = t07_MPI1.abo, tolnlines= 0, tolabs= 0.0, tolrel= 0.0, fld_options = -easy #%% [NCPU_2] #%% files_to_test = t07_MPI2.abo, tolnlines= 0, tolabs= 0.0, tolrel= 0.0, fld_options = -easy #%% [NCPU_4] #%% files_to_test = t07_MPI4.abo, tolnlines= 0, tolabs= 0.0, tolrel= 0.0, fld_options = -easy #%% [extra_info] #%% keywords = PAW, DFPT #%% authors = J. Zwanziger #%% description = #%% PAW Berrys Phase calculation of Born effective charge in AlAs by #%% finite electric fields (contributed by J. Zwanziger, adapted from efield #%% tutorial). The need to have the number of points a multiple of the number of processor is not convenient ... #%% topics = Berry #%%