# Crystalline BaTiO3: prtwf 0 prtden 0 ndtset 1 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. qpt 0.5 0.5 0.0 irdwfk 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-8 # This default is active for sets 3-10 #Definition of the k-point grid ngkpt 8 8 8 nshiftk 1 shiftk 0.5 0.5 0.5 ####################################################################### #Common input variables #Definition of the unit cell acell 3*7.5323692530 rprim 1 0 0 0 1 0 0 0 1 #Definition of the atom types ntypat 3 znucl 56 22 8 #Definition of the atoms natom 5 typat 1*1 1*2 3*3 xred 0.0 0.0 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 #Gives the number of band, explicitely (do not take the default) nband 20 #Exchange-correlation functional ixc 23 #Definition of the planewave basis set ecut 60.0 # Maximal kinetic energy cut-off, in Hartree #Definition of the SCF procedure (dummy) iscf 5 # Self-consistent calculation, using algorithm 5 nstep 70 # Maximal number of SCF cycles diemac 9.0 # 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).