prtden 1
acell 7.55890 7.55890 7.55890 #in Bohr
ntypat 3
znucl 56 22 8
#Definition of the atoms
natom 5
typat 1 2 3 3 3 # Ba Ti O O O
xred
0.0 0.0 0.0
0.5 0.5 0.5
0.5 0.5 0.0
0.5 0.0 0.5
0.0 0.5 0.5
ecut 10.0 # cutoff energy
#Definition of the k-point grid
kptopt 1 # Option for the automatic generation of k poinngkpt 6 6 6
#Definition of the SCF procedure
nstep 40
toldfe 1.0d-6
diemac 2.0