# Iridium bulk: computation of the phonon spectrum ndtset 52 #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,it is adviced for metals to have k grid the same as k+q grid tolvrs1 1.0d-18 # SCF stopping criterion (modify default) rfphon1 0 # Cancel default(no phonon response calcultions) #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 8.33333333E-02 0.00000000E+00 0.00000000E+00 qpt5 1.66666667E-01 0.00000000E+00 0.00000000E+00 qpt6 2.50000000E-01 0.00000000E+00 0.00000000E+00 qpt7 3.33333333E-01 0.00000000E+00 0.00000000E+00 qpt8 4.16666667E-01 0.00000000E+00 0.00000000E+00 qpt9 5.00000000E-01 0.00000000E+00 0.00000000E+00 qpt10 8.33333333E-02 8.33333333E-02 0.00000000E+00 qpt11 1.66666667E-01 8.33333333E-02 0.00000000E+00 qpt12 2.50000000E-01 8.33333333E-02 0.00000000E+00 qpt13 3.33333333E-01 8.33333333E-02 0.00000000E+00 qpt14 4.16666667E-01 8.33333333E-02 0.00000000E+00 qpt15 5.00000000E-01 8.33333333E-02 0.00000000E+00 qpt16 -4.16666667E-01 8.33333333E-02 0.00000000E+00 qpt17 -3.33333333E-01 8.33333333E-02 0.00000000E+00 qpt18 -2.50000000E-01 8.33333333E-02 0.00000000E+00 qpt19 -1.66666667E-01 8.33333333E-02 0.00000000E+00 qpt20 -8.33333333E-02 8.33333333E-02 0.00000000E+00 qpt21 1.66666667E-01 1.66666667E-01 0.00000000E+00 qpt22 2.50000000E-01 1.66666667E-01 0.00000000E+00 qpt23 3.33333333E-01 1.66666667E-01 0.00000000E+00 qpt24 4.16666667E-01 1.66666667E-01 0.00000000E+00 qpt25 5.00000000E-01 1.66666667E-01 0.00000000E+00 qpt26 -4.16666667E-01 1.66666667E-01 0.00000000E+00 qpt27 -3.33333333E-01 1.66666667E-01 0.00000000E+00 qpt28 -2.50000000E-01 1.66666667E-01 0.00000000E+00 qpt29 -1.66666667E-01 1.66666667E-01 0.00000000E+00 qpt30 2.50000000E-01 2.50000000E-01 0.00000000E+00 qpt31 3.33333333E-01 2.50000000E-01 0.00000000E+00 qpt32 4.16666667E-01 2.50000000E-01 0.00000000E+00 qpt33 5.00000000E-01 2.50000000E-01 0.00000000E+00 qpt34 -4.16666667E-01 2.50000000E-01 0.00000000E+00 qpt35 -3.33333333E-01 2.50000000E-01 0.00000000E+00 qpt36 -2.50000000E-01 2.50000000E-01 0.00000000E+00 qpt37 3.33333333E-01 3.33333333E-01 0.00000000E+00 qpt38 4.16666667E-01 3.33333333E-01 0.00000000E+00 qpt39 5.00000000E-01 3.33333333E-01 0.00000000E+00 qpt40 -4.16666667E-01 3.33333333E-01 0.00000000E+00 qpt41 -3.33333333E-01 3.33333333E-01 0.00000000E+00 qpt42 4.16666667E-01 4.16666667E-01 0.00000000E+00 qpt43 5.00000000E-01 4.16666667E-01 0.00000000E+00 qpt44 -4.16666667E-01 4.16666667E-01 0.00000000E+00 qpt45 5.00000000E-01 5.00000000E-01 0.00000000E+00 qpt46 2.50000000E-01 1.66666667E-01 8.33333333E-02 qpt47 3.33333333E-01 1.66666667E-01 8.33333333E-02 qpt48 4.16666667E-01 1.66666667E-01 8.33333333E-02 qpt49 5.00000000E-01 1.66666667E-01 8.33333333E-02 qpt50 -4.16666667E-01 1.66666667E-01 8.33333333E-02 qpt51 3.33333333E-01 2.50000000E-01 8.33333333E-02 qpt52 4.16666667E-01 2.50000000E-01 8.33333333E-02 #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 ,for q=0 0 0 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 #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 (k points will be generated in half the Brillouin zone) 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 (non zero q point) rfphon 1 # Do phonon response rfatpol 1 1 # Treat displacements of all atoms rfdir 1 1 1 # Do all directions (symmetry will be used) tolvrs 1.0d-8 # This default is active for sets 3-10 ####################################################################### #Common input variables #Definition of the unit cell acell 3*7.22 # This is equivalent to 10.61 10.61 10.61 rprim 0.0 0.5 0.5 # FCC primitive vectors (to be scaled by acell) 0.5 0.0 0.5 0.5 0.5 0.0 #Definition of the atom types ntypat 1 # There are one type of atoms znucl 77 # 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 1 # There are one atom typat 1 xred 0.0 0.0 0.0 occopt 4 #Gives the number of band, explicitely (do not take the default) fband 0.5 #Exchange-correlation functional ixc 7 # LDA Teter Pade parametrization #Definition of the planewave basis set ecut 50 # Maximal kinetic energy cut-off, in Hartree #Definition of the k-point grid ngkpt 12 12 12 nshiftk 4 shiftk 0.5 0.5 0.5 # These shifts will be the same for all grids 0.5 0.0 0.0 0.0 0.5 0.0 0.0 0.0 0.5 #Definition of the SCF procedure iscf 5 # Self-consistent calculation, using algorithm 5 nstep 100 # Maximal number of SCF cycles diemac 1.0d6