#test GaAs crystal, with small ecut. #Use ecutsm as well as dilatmx ndtset 5 #DATASET 1 : SC run with 2 kpoints nqpt1 0 nkpt1 2 kptopt1 1 tolwfr1 1.0d-22 #DATASET 2 : ddk perturbation (only the x direction is needed, #thanks to the use of symmetries) #No dilatmx getwfk2 1 getddk2 2 ! This is needed for the localisation tensor only iscf2 -3 nqpt2 1 qpt2 0.0d0 0.0d0 0.0d0 rfdir2 1 0 0 rfelfd2 2 tolwfr2 1.0d-22 dilatmx2 1.0d0 #DATASET 3 : phonon and electric field perturbations #No dilatmx getddk3 2 getwfk3 1 nqpt3 1 qpt3 0.0d0 0.0d0 0.0d0 rfelfd3 3 rfphon3 1 tolwfr3 1.0d-16 dilatmx3 1.0d0 #DATASET 4 : ddk perturbation (only the x direction is needed, #thanks to the use of symmetries) #Use the same dilatmx than for GS getwfk4 1 getddk4 4 ! This is needed for the localisation tensor only iscf4 -3 nqpt4 1 qpt4 0.0d0 0.0d0 0.0d0 rfdir4 1 0 0 rfelfd4 2 tolwfr4 1.0d-22 #DATASET 5 : phonon and electric field perturbations #Use the same dilatmx than for GS getddk5 4 # Warning getddk6 2 will not work ! getwfk5 1 nqpt5 1 qpt5 0.0d0 0.0d0 0.0d0 rfelfd5 3 rfphon5 1 tolwfr5 1.0d-16 #Common data 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 kptopt 3 acell 3*10.60 amu 69.72 74.9216 diemac 6.0 ecut 1.40 ecutsm 0.40 dilatmx 1.20 chkdilatmx 0 ixc 3 natom 2 nband 4 nbdbuf 0 nstep 12 ntypat 2 occopt 1 rprim 0 .5 .5 .5 0 .5 .5 .5 0 xred 3*0.00d0 3*0.25d0 typat 1 2 znucl 31 33 pp_dirpath "$ABI_PSPDIR" pseudos "31ga.SGS_mod, 33as.SGS_mod" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t98.abo, tolnlines = 38, tolabs = 1.1e-03, tolrel = 6.0e-02 #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% keywords = NC, DFPT #%% authors = Unknown #%% description = #%% Generate first-order responses for GaAs (zinc-blende). #%% Compute responses at Gamma, in the presence of a non-zero ecutsm and dilatmx. #%% 1) ground state calculation, with a k-point sampling in the irreducible #%% Brillouin zone only; #%% 2) computation of the ddk response, in preparation to the electric field #%% response ; #%% 3) computation of the dynamical matrix at Gamma, as well as the #%% Born effective charges, and the dielectric tensor ; #%%