#DIAMOND PAW

# KSS FILE
nbandkss     -1          # Number of bands in KSS file (-1 means the maximum possible)
nband         8          # Number of (occ and empty) bands to be computed
istwfk        10*1

# UNIT CELL
acell     3*6.75
ntypat    1               # nr type atoms
znucl     6               # Z
natom     2               # nr atoms
typat     1 1             # C atoms
rprim     0.0 1/2 1/2     # FCC primitive vectors
          1/2 0.0 1/2
          1/2 1/2 0.0
xred      0.0 0.0 0.0     # reduced coord
          1/4 1/4 1/4

# DEFINITION KPT GRID
kptopt     1              # Automatic generation of kpts
nkpt       10
ngkpt      4 4 4          # kpt grid
nshiftk    4
shiftk     0.5 0.5 0.5    # These shifts will be the same for all grids
           0.5 0.0 0.0
           0.0 0.5 0.0
           0.0 0.0 0.5
symmorphi  0              # Use only symmorphic operations

# ENERGY CUTOFFS
ecut      14              # PW basis energy cut-off (Ha)
pawecutdg 35              # PAW energy cut-off (Ha)

# SCF PROCEDURE
nstep     30              # Maximal number of SCF cycles
diemac    12.0            # model dielectric function
toldfe    1.0d-7
#iscf      4
#PAW_ISCF: -3  -2   2   3   4   7  12  13  14  17


#prtden     1              # Print the density, for use by dataset 2
# INPUT PARAMETERS
#prtwf     1 #getwfk   -1
# OPTIMIZE CELL lesson 3
#optcell   1 #ionmov    3 #ntime     10 #dilatmx   1.05 #ecutsm    0.5