# Crystalline silicon # # Density of states while DEN calculation ndtset 2 jdtset 1 2 # DEN CALCULATION + DOS ecut 14.0 # Maximal kinetic energy cut-off, in Hartree toldfe 10d-6 prtdos 2 # print dos and its projection nstep 10 # Maximal number of SCF cycles diemac 12.0 # Although this is not mandatory, it is worth to nband 8 # EXCHANGE POTENTIALS ixc2 -428 ixc1 1 #Definition of k grid kptopt 1 # Option for the automatic generation of k points, # taking into account the symmetry ngkpt 2 2 2 #To prtdosm is better do not use shiftk grid nshiftk 4 shiftk 0.5 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.0 0.0 0.5 #Definition of the unit cell acell 3*10.18 # This is equivalent to 10.216 10.216 10.216 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 is only one type of atom znucl 14 # 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, the only type is Silicon. #Definition of the atoms natom 2 # There are two atoms typat 1 1 # They both are of type 1, that is, Silicon. xred # This keyword indicate that the location of the atoms # will follow, one triplet of number for each atom 0.0 0.0 0.0 # Triplet giving the REDUCED coordinate of atom 1. 1/4 1/4 1/4 # Triplet giving the REDUCED coordinate of atom 2. #No print prtden 1 prtwf 0 prteig 0