#BaO localisation tensor #----------------------------------------- prtbbb 1 #Cell definition #*********************** acell 1.0334455587E+01 1.0334455587E+01 1.0334455587E+01 rprim 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 #Atom definition #********************* ntypat 2 znucl 56 8 ixc 3 natom 2 typat 1 2 xred 0.0 0.0 0.0 0.5 0.5 0.5 #Plane waves, and k-point grid #****************************************************************** ecut 5 ngkpt 2 2 2 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 #SCF procedure #******************************* nstep 100 diemac 12.0 ndtset 4 #DATASET 1 : SC run #****************** prtden1 1 kptopt1 1 toldfe1 1.0d-10 #DATASET 2 : NSC run #******************* iscf2 -2 getwfk2 -1 getden2 -1 tolwfr2 1.0d-20 kptopt2 2 nband2 8 #DATASET 3 : ddk + localization #****************************** getwfk3 2 getddk3 3 # ird1wf3 1 rfelfd3 2 tolwfr3 1.0d-20 nband3 8 kptopt3 2 #DATASET 4 : phonon + electric field #*********************************** getwfk4 2 getddk4 3 rfelfd4 3 rfphon4 1 toldfe4 1.0d-10 nband4 8 kptopt4 2 nbdbuf 0 pp_dirpath "$ABI_PSPDIR" pseudos "56ba.psp_mod, 8o.psp_mod" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t77.abo, tolnlines = 45, tolabs = 4.0e-03, tolrel = 1.001e+00, fld_options = -easy #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% authors = M. Veithen #%% keywords = NC, DFPT #%% description = #%% BaO crystal. #%% Computation of band-by-band decomposition of Born effective charges. #%% Also, computation of the electronic localization tensor, #%% and its band-by-band decomposition. #%%