# Crystalline AlAs : computation of the phonon spectrum ndtset 38 #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 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 1.66666667E-01 0.00000000E+00 0.00000000E+00 qpt5 3.33333333E-01 0.00000000E+00 0.00000000E+00 qpt6 5.00000000E-01 0.00000000E+00 0.00000000E+00 qpt7 -3.33333333E-01 0.00000000E+00 0.00000000E+00 qpt8 -1.66666667E-01 0.00000000E+00 0.00000000E+00 qpt9 0.00000000E+00 1.66666667E-01 0.00000000E+00 qpt10 1.66666667E-01 1.66666667E-01 0.00000000E+00 qpt11 3.33333333E-01 1.66666667E-01 0.00000000E+00 qpt12 5.00000000E-01 1.66666667E-01 0.00000000E+00 qpt13 -3.33333333E-01 1.66666667E-01 0.00000000E+00 qpt14 -1.66666667E-01 1.66666667E-01 0.00000000E+00 qpt15 0.00000000E+00 3.33333333E-01 0.00000000E+00 qpt16 1.66666667E-01 3.33333333E-01 0.00000000E+00 qpt17 3.33333333E-01 3.33333333E-01 0.00000000E+00 qpt18 5.00000000E-01 3.33333333E-01 0.00000000E+00 qpt19 -3.33333333E-01 3.33333333E-01 0.00000000E+00 qpt20 -1.66666667E-01 3.33333333E-01 0.00000000E+00 qpt21 0.00000000E+00 5.00000000E-01 0.00000000E+00 qpt22 1.66666667E-01 5.00000000E-01 0.00000000E+00 qpt23 3.33333333E-01 5.00000000E-01 0.00000000E+00 qpt24 5.00000000E-01 5.00000000E-01 0.00000000E+00 qpt25 -3.33333333E-01 5.00000000E-01 0.00000000E+00 qpt26 -1.66666667E-01 5.00000000E-01 0.00000000E+00 qpt27 0.00000000E+00 -3.33333333E-01 0.00000000E+00 qpt28 1.66666667E-01 -3.33333333E-01 0.00000000E+00 qpt29 3.33333333E-01 -3.33333333E-01 0.00000000E+00 qpt30 5.00000000E-01 -3.33333333E-01 0.00000000E+00 qpt31 -3.33333333E-01 -3.33333333E-01 0.00000000E+00 qpt32 -1.66666667E-01 -3.33333333E-01 0.00000000E+00 qpt33 0.00000000E+00 -1.66666667E-01 0.00000000E+00 qpt34 1.66666667E-01 -1.66666667E-01 0.00000000E+00 qpt35 3.33333333E-01 -1.66666667E-01 0.00000000E+00 qpt36 5.00000000E-01 -1.66666667E-01 0.00000000E+00 qpt37 -3.33333333E-01 -1.66666667E-01 0.00000000E+00 qpt38 -1.66666667E-01 -1.66666667E-01 0.00000000E+00 #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 tolvrs2 0.0 # Cancel default for d/dk 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 #Sets 4-10 : Finite-wave-vector phonon calculations (defaults for all datasets) 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 2 # Treat displacements of all atoms rfdir 1 1 1 # Do all directions (symmetry will be used) tolvrs 1.0d-10 prtwf 0 ####################################################################### #Common input variables #Definition of the unit cell acell 4.7150681635E+00 4.7150681635E+00 9.4486306250E+00 angdeg 90 90 120 #Definition of the atom types ntypat 2 # There are two types of atom znucl 5 7 # The keyword "znucl" refers to the atomic number of the # possible type(s) of atom. The pseudopotential(s) # mentioned in the "files" file must correspond # to the type(s) of atom. Here, type 1 is the Aluminum, # type 2 is the Arsenic. #Definition of the atoms natom 2 # There are two atoms typat 1 2 # The first is of type 1 (Al), the second is of type 2 (As). xred 0.0 0.0 0.5 1/3 2/3 0.5 #Gives the number of band, explicitely (do not take the default) nband 12 #Exchange-correlation functional ixc 1 # LDA Teter Pade parametrization #Definition of the planewave basis set ecut 45.0 # Maximal kinetic energy cut-off, in Hartree #Definition of the k-point grid ngkpt 12 12 4 nshiftk 1 # Use one copy of grid only (default) shiftk 0.0 0.0 0.5 # This gives the usual fcc Monkhorst-Pack grid #Definition of the SCF procedure iscf 7 # Self-consistent calculation, using algorithm 5 nstep 500 # Maximal number of SCF cycles diemac 12.0 # Although this is not mandatory, it is worth to # precondition the SCF cycle. The model dielectric # function used as the standard preconditioner # is described in the "dielng" input variable section. # The dielectric constant of AlAs is smaller that the one of Si (=12). diemix 0.5