# Finite difference calculation of the Born effective charges of AlAs # (M. Veithen, 29.4.2005) # #Definition of the different datasets #************************************ ndtset 3 jdtset 1 2 3 xcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.6325000000E+00 2.6325000000E+00 2.6325000000E+00 xcart2 1.0000000000E-02 0.0000000000E+00 0.0000000000E+00 2.6325000000E+00 2.6325000000E+00 2.6325000000E+00 xcart3 -1.0000000000E-02 0.0000000000E+00 0.0000000000E+00 2.6325000000E+00 2.6325000000E+00 2.6325000000E+00 #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 #*********************** nband 4 natom 2 ntypat 2 znucl 13 33 typat 1 2 ixc 3 #Definition of the SCF procedure #******************************* nstep 100 #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 # Berry phase calculation of the polarization #******************************************** berryopt -1 rfdir 1 1 1 ## 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_1.out, tolnlines= 1, tolabs= 1.100e-08, tolrel= 3.000e-04 #%% psp_files = 13al.pspnc, 33as.pspnc #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% authors = M. Veithen #%% keywords = NC, DFPT #%% description = #%% Finite difference calculation of the Born effective charges of AlAs #%%