# C - diamond structure
ndtset 18 
udtset 9 2

# GS convergence fix
istwfk *1

#Definition of the unit cell
acell 2*3.20927 5.21033 angstrom
angdeg 90 90 60

#Definition of the atom types
ntypat 1          # 
znucl 12          # 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
   1/3   1/3   1/4
   2/3   2/3   3/4

ecut:?  5.0
ecut+?  5.0
pawecutdg 110.0
ecutsm 0.5

# Parameters for metals
tsmear 0.4109804423E-02
occopt 7

# Dataset 1
# Ground-state run
kptopt?1 1
nshiftk?1 1
shiftk?1 0.0 0.0 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 5
nband?1  25

# Dataset 2
# Definition of the k-point grid
# the band structure
iscf?2    -2
getden?2  -1
kptopt?2  -7
nband?2   20
nbdbuf?2   0
ndivk?2    6 6 6 10 6 6 6 # divisions of the 6 segments
kptbounds?2 
           0   0   1/2 # A
           1/2 0   1/2 # L
           1/3 1/3 1/2 # H
           0   0   1/2 # A
           0   0   0   # Gamma
           1/2 0   0   # M
           1/3 1/3 0   # K
           0   0   0   # Gamma

tolwfr?2  1.0d-18
enunit?2  0             # Will output the eigenenergies in Ha
nstep?2   150

pseudos="Mg.LDA-PW-paw.xml"
pp_dirpath="../"
outdata_prefix="outputs/ab_Mg_test_o"
tmpdata_prefix="outputs/ab_Mg_test"