#test GaAs crystal, with small ecut. #Use near optimal diemac, see result of DATASET 4 #The use of tolwfr is old-fashioned, and kept in this test #case only for historical consistency (the use of tolvrs is better). ndtset 10 #DATASET 1 : SC run with 2 kpoints prtden1 1 nqpt1 0 nkpt1 2 kptopt1 1 #DATASET 2 : NSC run with 32 kpoints, without q-wavevector shift #NOTE : only 16 k points might be used for the response to perturbations #at q=0, but here we compute a set of GS wavefunctions that is #also valid for other perturbations iscf2 -2 nqpt2 0 getwfk2 1 getden2 1 #DATASET 3 : ddk perturbation (only the x direction is needed, #thanks to the use of symmetries) getwfk3 2 getddk3 3 ! Needed for localisation tensor ?! iscf3 -3 nqpt3 1 qpt3 0.0d0 0.0d0 0.0d0 rfdir3 1 0 0 rfelfd3 2 #DATASET 4 : phonon and electric field perturbations getddk4 3 getwfk4 2 nqpt4 1 qpt4 0.0d0 0.0d0 0.0d0 rfatpol4 1 2 rfdir4 1 1 1 rfelfd4 3 rfphon4 1 tolwfr4 1.0d-16 #DATASET 5 : NSC run with 32 kpoints, with q-wavevector shift 1/4 1/4 1/4 getden5 1 getwfk5 2 iscf5 -2 nqpt5 1 qpt5 0.25d0 0.25d0 0.25d0 #DATASET 6 : Phonons at 1/4 1/4 1/4 getwfk6 2 getwfq6 5 nqpt6 1 nstep6 30 # This is not enough for full convergence, but needed # for comparison of portability accross platforms prtvol6 10 qpt6 0.25d0 0.25d0 0.25d0 rfatpol6 1 2 rfdir6 1 1 1 rfphon6 1 tolwfr6 1.0d-16 #DATASET 7 : NSC run with 32 kpoints, with q-wavevector shift 1/4 1/2 1/2 getden7 1 getwfk7 2 iscf7 -2 nqpt7 1 qpt7 0.25d0 0.5d0 0.5d0 #DATASET 8 : Phonons at 1/4 1/2 1/2 getwfk8 2 getwfq8 7 nqpt8 1 nstep8 15 # This is not enough for full convergence, but needed # for comparison of portability accross platforms prtvol8 10 qpt8 0.25d0 0.5d0 0.5d0 rfatpol8 1 2 rfdir8 1 1 1 rfphon8 1 tolwfr8 1.0d-16 #DATASET 9 : again ddk perturbation, for testing purposes (now, x,y and z) getwfk9 2 getddk9 9 ! Needed for localisation tensor ?! iscf9 -3 nqpt9 1 qpt9 0.0d0 0.0d0 0.0d0 rfdir9 1 1 1 rfelfd9 2 #DATASET 10 : again phonon and electric field perturbations, for testing purposes getddk10 9 getwfk10 2 get1wf10 4 nqpt10 1 qpt10 0.0d0 0.0d0 0.0d0 rfatpol10 1 2 rfdir10 1 1 1 rfelfd10 3 rfphon10 1 tolwfr10 1.0d-16 #Common data nkpt 32 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 1.00 getden 0 ixc 3 natom 2 nband 4 nbdbuf 0 nstep 50 nsym 24 ntypat 2 occopt 1 rprim 0 .5 .5 .5 0 .5 .5 .5 0 symrel 1 0 0 0 1 0 0 0 1 0 1 -1 1 0 -1 0 0 -1 0 -1 1 0 -1 0 1 -1 0 -1 0 0 -1 0 1 -1 1 0 0 1 0 0 0 1 1 0 0 1 0 -1 0 0 -1 0 1 -1 0 -1 0 1 -1 0 0 -1 1 -1 0 1 -1 1 0 -1 0 0 0 0 1 1 0 0 0 1 0 0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0 -1 1 0 -1 0 0 -1 0 1 1 0 -1 0 1 -1 0 0 -1 0 1 0 1 0 0 0 0 1 -1 0 1 -1 0 0 -1 1 0 0 -1 0 0 -1 1 1 -1 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 0 -1 0 0 -1 1 0 0 -1 1 0 -1 0 1 -1 0 0 1 0 1 0 1 0 0 0 -1 1 1 -1 0 0 -1 0 -1 0 0 -1 1 0 -1 0 1 1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1 tolwfr 1.0d-22 xred 3*0.00d0 3*0.25d0 tnons 72*0.0 typat 1 2 znucl 31 33 pp_dirpath "$ABI_PSPDIR" pseudos "31ga.SGS_mod, 33as.SGS_mod" #%% #%% [setup] #%% executable = abinit #%% test_chain = t30.in, t31.in, t32.in #%% [files] #%% files_to_test = #%% t30.out, tolnlines = 12, tolabs = 1.100e-05, tolrel = 6.0e-02, fld_options = -medium #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% keywords = NC, DFPT #%% authors = Unknown #%% description = #%% Generate first-order responses for GaAs (zinc-blende). #%% Aim at a regular sampling of phonon wavevectors, needed to #%% interpolate the dynamical matrix over the whole Brillouin Zone, #%% in test 32. The chosen grid (too coarse, though) has only two #%% special q points : 1/4 1/4 1/4 and 1/4 1/2 1/2 (in reduced coordinates). #%% The Gamma point is also needed, especially for the computation of #%% dielectric matric and effective charges, needed to get the asymptotic #%% behaviour of the interatomic force constants. To generate #%% the different responses, the following steps are followed, #%% with each of them corresponding to a different dataset (the multi-dataset #%% mode allows to have only one input file) : #%% 1) ground state calculation, with a k-point sampling in the irreducible #%% Brillouin zone only; #%% 2) using the density of 1), computation of the wavefunctions for the #%% grid of k-points in the full Brillouin zone; (not really needed in v3.0) #%% 3) computation of the ddk response, in preparation to the electric field #%% response ; #%% 4) computation of the dynamical matrix at Gamma, as well as the #%% Born effective charges, and the dielectric tensor ; #%% 5) using the density of 1), computation of the GS wavefunctions #%% at k+q where q is 1/4 1/4 1/4 ; #%% 6) computation of the dynamical matrix at 1/4 1/4 1/4 ; #%% 7) using the density of 1), computation of the GS wavefunctions #%% at k+q where q is 1/4 1/2 1/2 ; #%% 8) computation of the dynamical matrix at 1/4 1/2 1/2 . #%%