# Finite electric field calculation of alas at clamped atomic positions # (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 ixc 3 xred 0.00 0.00 0.00 0.25 0.25 0.25 #Definition of the SCF procedure #******************************* nstep 100 nband 4 nbdbuf 0 #Definition of the plane wave basis set #************************************** ecut 2.8 ecutsm 0.5 dilatmx 1.05 ngkpt 6 6 6 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 toldfe 1.0d-12 # ndtset 11 ndtset 3 jdtset 11 21 # 22 23 24 25 # The additional 8 values of the field have been suppressed to spare CPU time 31 # 32 33 34 35 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 ## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% tffield_6.out, tolnlines= 0, tolabs= 1.001e-04, tolrel= 5.000e-04, fld_options = -ridiculous #%% psp_files = 13al.pspnc, 33as.pspnc #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% authors = M. Veithen #%% keywords = NC, DFPT #%% description = Finite electric field calculation of alas at clamped atomic positions #%%