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# C - diamond structure
ndtset 10
#Definition of the unit cell
acell: 3*6.1 Bohr
acell+ 3*0.1 Bohr
rprim
0.5 0.5 0.0
0.0 0.5 0.5
0.5 0.0 0.5
#Definition of the atom types
ntypat 1 #
znucl 6 # The pseudopotential(s)
# mentioned in the "files" file must correspond
# to the type(s) of atom.
#Definition of the atoms
natom 2 # 2 atoms per cell
typat 1 1
xred # This keyword indicates that the location of the atoms
# will follow, one triplet of number for each atom
0.125 0.125 0.125 # Triplets giving the cartesian coordinates of atom 1:
-0.125 -0.125 -0.125
ecut 25.0
pawecutdg 110.0
ecutsm 0.5
chksymbreak 0
kptopt 1
nshiftk 1
shiftk 0.5 0.5 0.5
ngkpt 10 10 10
tolvrs 1.0d-10
nstep 150
nbdbuf 4
nband 8
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