######################################################## # Crystalline AlAs : # Computation of (part of) the phonon spectrum # Computation of dielectric tensor and effective charges ######################################################## ndtset 6 fftalg 112 # This test is not very stable ecut=3! fftalg1 401 # This is to enforce the old behaviour #Set 1 : ground state self-consistency rfphon1 0 # Cancel default getwfk1 0 # Cancel default nqpt1 0 # Cancel default kptopt1 1 # Automatic generation of k points with symmetries tolwfr1 1.0d-20 # SCF stopping criterion (modify default) prtwf1 1 # Printing of WF #Set 2 : Response function calculation of d/dk wave function rfphon2 0 # Cancel default rfelfd2 2 # Calculate d/dk wave function only kptopt2 2 # Use time-reversal symmetry for k-points iscf2 -3 # Need this non-self-consistent option for d/dk prtwf2 1 # Printing of WF #Set 3: Response function calculation to electric field rfphon3 0 # Cancel default rfelfd3 3 # Response to electric field only rfdir3 1 1 1 # Do all directions (symmetry will be used) getwfk3 1 # Use GS wave functions from dataset 1 getddk3 2 # Use DDK wave functions from dataset 2 kptopt3 2 # Use time-reversal symmetry for k-points #Set 4 : Response function calculation of Q=0 phonons rfphon4 1 # Do phonon response getwfk4 1 # Use GS wave functions from dataset 1 getddk4 2 # Use DDK wave functions from dataset 2 kptopt4 2 # Use time-reversal symmetry for k-points #Sets 5-6 : Finite-wave-vector phonon calculations (defaults for all datasets) rfphon 1 # Do phonon response getwfk 1 # Use GS wave functions from dataset 1 kptopt 3 # Need full k-point set for finite-Q response prtwf 1 # No printing of WF #Incomplete set of symmetry-inequivalent qpt chosen to be commensurate # with kpt mesh so that only one set of GS wave functions is needed. nqpt 1 qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00 qpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00 qpt4 0.00000000E+00 0.00000000E+00 0.00000000E+00 qpt5 2.50000000E-01 0.00000000E+00 0.00000000E+00 qpt6 -2.50000000E-01 5.00000000E-01 2.50000000E-01 # Following q-points complete the q-point set (not used here) # qpt7 2.50000000E-01 2.50000000E-01 0.00000000E+00 # qpt8 5.00000000E-01 2.50000000E-01 0.00000000E+00 # qpt9 -2.50000000E-01 2.50000000E-01 0.00000000E+00 # qpt10 5.00000000E-01 5.00000000E-01 0.00000000E+00 # qpt11 5.00000000E-01 0.00000000E+00 0.00000000E+00 ####################################################################### #Common input variables paral_atom 1 #Definition of the unit cell acell 3*10.61 rprim 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 #Definition of the atom types ntypat 2 znucl 13 33 paral_rf1 0 paral_rf2 0 paral_rf3 0 paral_rf 1 paral_kgb1 1 autoparal1 1 paral_kgb 0 nppert 2 #Definition of the atoms natom 2 typat 1 2 xred 0.0 0.0 0.0 0.25 0.25 0.25 #Number of band nband 4 #Definition of the planewave basis set ecut 3.0 #Definition of the k-point grid ngkpt 4 4 4 nshiftk 4 shiftk 0.0 0.0 0.5 0.0 0.5 0.0 0.5 0.0 0.0 0.5 0.5 0.5 #Definition of the SCF procedure nstep 25 diemac 9.0 tolvrs 1.0d-8 #PAW parameters pawecutdg 9. pp_dirpath "$ABI_PSPDIR" pseudos "al_ps.abinit.paw, as_ps.paw" #%% #%% [setup] #%% executable = abinit #%% exclude_builders = .*_intel_1[89].0_.* #%% [files] #%% [paral_info] #%% nprocs_to_test = 4, 10 #%% max_nprocs = 10 #%% [NCPU_4] #%% files_to_test = t62_MPI4.abo, tolnlines = 50, tolabs= 3.0e-2, tolrel= 2.0e-1, fld_options = -easy #%% [NCPU_10] #%% files_to_test = t62_MPI10.abo, tolnlines = 65, tolabs= 3.0e-2, tolrel= 2.0e-1, fld_options = -easy #%% [extra_info] #%% authors = M. Torrent, M. Delaveau #%% keywords = PAW, DFPT, DDK #%% description = #%% This test check the parallelization over atomic sites both for the ground state #%% and response function features (within PAW formalism), together with #%% parallelization over perturbations. #%% Computation of phonons and response to electric field within PAW (both q=0 and q/=0) #%% Test on AlAs structure inspired by v6/t62. #%% Ground state, DDK, effective charges and dielectric tensor are computed. #%% Phonon modes at q=0 are computed. #%% Phonon modes at q=(1/4,0,0) and q=(-1/4,1/2/1/4) are computed. #%% Note: Charge neutrality is not achieved with the present dataset, #%% but can be easily reached by increasing some parameters; for instance: #%% (ngkpt 8 8 8, ecut 15., pawecutdg 30.) gives Z(Al)=2.1184310, Z(As)=-2.1184804 #%%