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# C - diamond structure
ndtset 18
udtset 9 2
# GS convergence fix
istwfk *1
#Definition of the unit cell
acell 3*6.7403
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
-0.125 -0.125 -0.125
ecut:? 5.0
ecut+? 5.0
pawecutdg 110.0
ecutsm 0.5
# Dataset 1
# Ground-state run
chksymbreak 0
kptopt?1 1
nshiftk?1 1
shiftk?1 0.5 0.5 0.5
ngkpt 10 10 10
tolvrs?1 1.0d-14
nstep?1 150
getwfk21 11
getwfk31 21
getwfk41 31
getwfk51 41
getwfk61 51
getwfk71 61
getwfk81 71
getwfk91 81
nbdbuf?1 4
nband?1 8
# Dataset 2
# Definition of the k-point grid
# the band structure
iscf?2 -2
getden?2 -1
kptopt?2 -4
nband?2 8
nbdbuf?2 0
ndivk?2 8 10 6 10 # divisions of the 6 segments
kptbounds?2
0.5 0.5 0.5 #L
0.0 0.0 0.0 #Gamma
0.5 0.0 0.5 #X
0.75 0.5 0.75 #U
0.0 0.0 0.0 #Gamma
tolwfr?2 1.0d-18
enunit?2 0 # Will output the eigenenergies in Ha
nstep?2 150
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