# C - diamond structure ndtset 10 #Definition of the unit cell acell: 3*6.1 Bohr acell+ 3*0.1 Bohr rprim 0.5 0.5 0.0 0.0 0.5 0.5 0.5 0.0 0.5 #Definition of the atom types ntypat 1 # znucl 6 # The pseudopotential(s) # mentioned in the "files" file must correspond # to the type(s) of atom. #Definition of the atoms natom 2 # 2 atoms per cell typat 1 1 xred # This keyword indicates that the location of the atoms # will follow, one triplet of number for each atom 0.125 0.125 0.125 # Triplets giving the cartesian coordinates of atom 1: -0.125 -0.125 -0.125 ecut 25.0 pawecutdg 110.0 ecutsm 0.5 chksymbreak 0 kptopt 1 nshiftk 1 shiftk 0.5 0.5 0.5 ngkpt 10 10 10 tolvrs 1.0d-10 nstep 150 nbdbuf 4 nband 8