# Crystalline NiSi :relax




ionmov 3
ntime  1000
dilatmx 1.1
ecutsm  0.5
optcell 0
#Definition of the k-point grids
kptopt 1         
nshiftk 1
shiftk  0.5 0.5 0.5  
       
nband 40

ngkpt   6 6 6
   

         


#Definition of the unit cell
acell 8.3585986949E+00  8.3585986954E+00  8.3585986941E+00       
rprim  1 0 0
       0 1 0
       0 0 1
#Definition of the atom types
ixc 1
ntypat 2         
znucl 28  14     
                         

#Definition of the atoms
natom 8           
typat 1 1 1 1 2 2 2 2
 xred    3.5123780883E-01  3.5123780883E-01  3.5123780883E-01
             -3.5123780883E-01  8.5123780883E-01  1.4876219117E-01
              1.4876219117E-01 -3.5123780883E-01  8.5123780883E-01
              8.5123780883E-01  1.4876219117E-01 -3.5123780883E-01
             -3.4645428635E-01 -3.4645428635E-01 -3.4645428635E-01
              3.4645428635E-01  1.5354571365E-01  8.4645428635E-01
              8.4645428635E-01  3.4645428635E-01  1.5354571365E-01
              1.5354571365E-01  8.4645428635E-01  3.4645428635E-01
#Definition of the planewave basis set
ecut 50.0         
#Definition of the SCF procedure
nstep 1000          
toldfe 1.0d-6      
diemac 12.0