# Crystalline FeSi :Local DOS

nsppol 2
prtdos 3
natsph 1
iatsph 1 
ratsp 1
nstep 1000
ecutsm  0.5
nband 30
#Definition of the k-point grids
kptopt 1         
nshiftk 1
shiftk  0.5 0.5 0.5  
       


ngkpt   6 6 6
   

         


#Definition of the unit cell
acell 8.2018730888E+00  8.2018730888E+00  8.2018730888E+00         
rprim  1.0  0.0  0.0      
       0.0  1.0  0.0
       0.0  0.0  1.0

#Definition of the atom types
ixc 1
ntypat 2          
znucl 27  14     
spinat 0 0 3
       0 0 -3
       0 0 3
       0 0 -3
       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 3.5431442837E-01  3.5431442837E-01  3.5431442837E-01
             -3.5431442837E-01  8.5431442837E-01  1.4568557163E-01
              1.4568557163E-01 -3.5431442837E-01  8.5431442837E-01
              8.5431442837E-01  1.4568557163E-01 -3.5431442837E-01
             -3.4324898638E-01 -3.4324898638E-01 -3.4324898638E-01
              3.4324898638E-01  1.5675101362E-01  8.4324898638E-01
              8.4324898638E-01  3.4324898638E-01  1.5675101362E-01
              1.5675101362E-01  8.4324898638E-01  3.4324898638E-01

#Definition of the planewave basis set
ecut 80.0         
#Definition of the SCF procedure
          
toldfe 1.0d-6      
diemac 12.0