optcell 0

prtwf 1
getwfk -1
prtden 0

ecut 63.0
ecutsm 3.0
dilatmx 1.2
ixc 23

acell  3*7.5323692530

ndtset 17
rprim1   1.000 -0.008 -0.008
        -0.008  1.000 -0.008
        -0.008 -0.008  1.000

rprim2   1.000 -0.007 -0.007
        -0.007  1.000 -0.007
        -0.007 -0.007  1.000

rprim3   1.000 -0.006 -0.006
        -0.006  1.000 -0.006
        -0.006 -0.006  1.000

rprim4   1.000 -0.005 -0.005
        -0.005  1.000 -0.005
        -0.005 -0.005  1.000

rprim5   1.000 -0.004 -0.004
        -0.004  1.000 -0.004
        -0.004 -0.004  1.000

rprim6   1.000 -0.003 -0.003
        -0.003  1.000 -0.003
        -0.003 -0.003  1.000

rprim7   1.000 -0.002 -0.002
        -0.002  1.000 -0.002
        -0.002 -0.002  1.000

rprim8   1.000 -0.001 -0.001
        -0.001  1.000 -0.001
        -0.001 -0.001  1.000

rprim9  1 0 0
        0 1 0
        0 0 1

rprim10  1.000  0.001  0.001
         0.001  1.000  0.001
         0.001  0.001  1.000

rprim11  1.000  0.002  0.002
         0.002  1.000  0.002
         0.002  0.002  1.000

rprim12  1.000  0.003  0.003
         0.003  1.000  0.003
         0.003  0.003  1.000

rprim13  1.000  0.004  0.004
         0.004  1.000  0.004
         0.004  0.004  1.000

rprim14  1.000  0.005  0.005
         0.005  1.000  0.005
         0.005  0.005  1.000

rprim15  1.000  0.006  0.006
         0.006  1.000  0.006
         0.006  0.006  1.000

rprim16  1.000  0.007  0.007
         0.007  1.000  0.007
         0.007  0.007  1.000

rprim17  1.000  0.008  0.008
         0.008  1.000  0.008
         0.008  0.008  1.000

#Definition of the atom types
ntypat 3
znucl 56 22 8

#Definition of the atoms
natom 5
typat 1*1 1*2 3*3
xred
  0.0 0.0 0.0
  0.5 0.5 0.5
  0.0 0.5 0.5
  0.5 0.0 0.5
  0.5 0.5 0.0
#Definition of the k-point grid
kptopt 1
ngkpt  8 8 8
nshiftk 1
shiftk 0.5 0.5 0.5

#Definition of the SCF procedure
nstep 35
toldfe 1.0d-8

diemac 12.0

#Local variables:
#  compile-command: "submit bm -exec perovskite-B44.nqs -n 4 -J `basename $PWD`-B44"
#End: