# Crystalline : computation of the phonon spectrum ndtset 37 #Set 1 : ground state self-consistency getwfk1 0 # Cancel default kptopt1 1 # Automatic generation of k points, taking # into account the symmetry nqpt1 0 # Cancel default tolvrs1 1.0d-18 # SCF stopping criterion (modify default) rfphon1 0 # Cancel default ecutsm1 0.5 dilatmx1 1.1 # nline1 10 # These two keywords will greatly help convergence #nnsclo1 5 # of the wavefunctions prtwf1 1 #Q vectors for all datasets #Complete set of symmetry-inequivalent qpt chosen to be commensurate # with kpt mesh so that only one set of GS wave functions is needed. #Generated automatically by running GS calculation with kptopt=1, # nshift=0, shiftk=0 0 0 (to include gamma) and taking output kpt set # file as qpt set. Set nstep=1 so only one iteration runs. nqpt 1 # One qpt for each dataset (only 0 or 1 allowed) # This is the default for all datasets and must # be explicitly turned off for dataset 1. qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00 qpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00 qpt4 1.25000000E-01 0.00000000E+00 0.00000000E+00 qpt5 2.50000000E-01 0.00000000E+00 0.00000000E+00 qpt6 3.75000000E-01 0.00000000E+00 0.00000000E+00 qpt7 5.00000000E-01 0.00000000E+00 0.00000000E+00 qpt8 1.25000000E-01 1.25000000E-01 0.00000000E+00 qpt9 2.50000000E-01 1.25000000E-01 0.00000000E+00 qpt10 3.75000000E-01 1.25000000E-01 0.00000000E+00 qpt11 5.00000000E-01 1.25000000E-01 0.00000000E+00 qpt12 2.50000000E-01 2.50000000E-01 0.00000000E+00 qpt13 3.75000000E-01 2.50000000E-01 0.00000000E+00 qpt14 5.00000000E-01 2.50000000E-01 0.00000000E+00 qpt15 3.75000000E-01 3.75000000E-01 0.00000000E+00 qpt16 5.00000000E-01 3.75000000E-01 0.00000000E+00 qpt17 5.00000000E-01 5.00000000E-01 0.00000000E+00 qpt18 1.25000000E-01 1.25000000E-01 1.25000000E-01 qpt19 2.50000000E-01 1.25000000E-01 1.25000000E-01 qpt20 3.75000000E-01 1.25000000E-01 1.25000000E-01 qpt21 5.00000000E-01 1.25000000E-01 1.25000000E-01 qpt22 2.50000000E-01 2.50000000E-01 1.25000000E-01 qpt23 3.75000000E-01 2.50000000E-01 1.25000000E-01 qpt24 5.00000000E-01 2.50000000E-01 1.25000000E-01 qpt25 3.75000000E-01 3.75000000E-01 1.25000000E-01 qpt26 5.00000000E-01 3.75000000E-01 1.25000000E-01 qpt27 5.00000000E-01 5.00000000E-01 1.25000000E-01 qpt28 2.50000000E-01 2.50000000E-01 2.50000000E-01 qpt29 3.75000000E-01 2.50000000E-01 2.50000000E-01 qpt30 5.00000000E-01 2.50000000E-01 2.50000000E-01 qpt31 3.75000000E-01 3.75000000E-01 2.50000000E-01 qpt32 5.00000000E-01 3.75000000E-01 2.50000000E-01 qpt33 5.00000000E-01 5.00000000E-01 2.50000000E-01 qpt34 3.75000000E-01 3.75000000E-01 3.75000000E-01 qpt35 5.00000000E-01 3.75000000E-01 3.75000000E-01 qpt36 5.00000000E-01 5.00000000E-01 3.75000000E-01 qpt37 5.00000000E-01 5.00000000E-01 5.00000000E-01 #Set 2 : Response function calculation of d/dk wave function iscf2 -3 # Need this non-self-consistent option for d/dk kptopt2 2 # Modify default to use time-reversal symmetry rfphon2 0 # Cancel default rfelfd2 2 # Calculate d/dk wave function only tolwfr2 1.0d-22 # Use wave function residual criterion instead prtwf2 1 #Set 3 : Response function calculation of Q=0 phonons and electric field pert. getddk3 2 # d/dk wave functions from last dataset kptopt3 2 # Modify default to use time-reversal symmetry rfelfd3 3 # Electric-field perturbation response only rfstrs3 3 # do strain perturbation rfdir3 1 1 1 # the full set of directions is needed #Sets 4-22 : Finite-wave-vector phonon calculations (defaults for all datasets) # Some useful stuff to avoid crashing when reading GS wavefunctions... ecutsm 0.5 dilatmx 1.1 getwfk 1 # Use GS wave functions from dataset1 kptopt 3 # Need full k-point set for finite-Q response rfphon 1 # Do phonon response rfatpol 1 5 # Treat displacements of all atoms rfdir 1 1 1 # Do all directions (symmetry will be used) tolvrs 1.0d-18 # This default is active for sets 3-10 ########### Common input variables ########### #### cell and system natom 5 ntypat 3 typat 1 2 3 3 3 znucl 38 22 8 xred 0.0000000000 0.0000000000 0.0000000000 0.5000000000 0.5000000000 0.5000000000 0.5000000000 0.0000000000 0.5000000000 0.5000000000 0.5000000000 0.0000000000 0.0000000000 0.5000000000 0.5000000000 acell 1.0 1.0 1.0 rprim 7.3470798030E+00 0.0000000000 0.0000000000 0.0000000000 7.3470798030E+00 0.0000000000 0.0000000000 0.0000000000 7.3470798030E+00 ### electronic ground state #kptopt 1 ngkpt 8 8 8 nshiftk 1 shiftk 0.0 0.0 0.0 ecut 30.0 #pawecutdg 30.0 nstep 300 #tolrff 0.02 #toldfe 1.0d-7 #occopt 3 tsmear 0.0001 nband 20 diemac 12.0 #nsppol 2 #spinat #0 0 1 #0 0 1 ### XC #ixc 11 ### parallelization #autoparal 1 #max_ncpus 12 paral_kgb 1 #npband 4 #bandpp 1 npfft 3 npkpt 4 ### options for printing prtden 0 #otherwise _DEN file printed at each Broyden step prteig 0 prtwf 0 prtpot 0