# Crystalline  optimization for size and shape FeSifopt



ionmov  3
ntime  200
dilatmx 1.1
ecutsm  0.5
optcell 0
nband 40
kptopt 1         
nshiftk 1
shiftk  0.5 0.5 0.5  
       


ngkpt 8 8 8
   

         


#Definition of the unit cell
acell  8.3521757696E+00  8.3521757696E+00  8.3521757696E+00
rprim  1 0 0
       0 1 0
       0 0 1
ixc 1
ntypat 2          
znucl 26    14   
 spinat  0 0 4
        0 0 4
        0 0 4
        0 0 4
        0 0 2
        0 0 2
        0 0 2
        0 0 2                          

#Definition of the atoms
natom 8           
typat 1 1 1 1 2  2 2 2
 xred    1.3647475735E-01  1.3647475735E-01  1.3647475735E-01
              6.3647475735E-01  3.6352524265E-01 -1.3647475735E-01
             -1.3647475735E-01  6.3647475735E-01  3.6352524265E-01
              3.6352524265E-01 -1.3647475735E-01  6.3647475735E-01
              8.4098884057E-01  8.4098884057E-01  8.4098884057E-01
              1.3409888406E+00 -3.4098884057E-01 -8.4098884057E-01
             -8.4098884057E-01  1.3409888406E+00 -3.4098884057E-01
             -3.4098884057E-01 -8.4098884057E-01  1.3409888406E+00

#Definition of the planewave basis set
ecut 50.0         
#Definition of the SCF procedure
nstep 1000          
toldfe 1.0d-5     
diemac 12.0