# Input for PAW3 tutorial
# Mg - hexagonal structure

#-------------------------------------------------------------------------------
#Directories and files

pseudos="Mg.LDA-PW-paw.xml"

pp_dirpath="../"
outdata_prefix="outputs/ab_Mg_test_o"
tmpdata_prefix="outputs/ab_Mg_test"


#-------------------------------------------------------------------------------
#Define the different datasets

ndtset 18       # 18 double-index datasets
udtset 9 2      # 1st index running from 1 to 9 and the 2nd from 1 to 2

#Cutoff variables
ecut:?  5.0
ecut+?  5.0
pawecutdg 110.0
ecutsm 0.5

#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


#-------------------------------------------------------------------------------
#Definition of the Unit cell

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

#Definition of the atom types
ntypat 1          # One tom type
znucl 12           # Magnesium 

#Definition of the atoms
natom 2           # 2 atoms per cell
typat 1 1         # each of type carbon
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

#Parameters for metals
tsmear 0.4109804423E-02
occopt 7

#-------------------------------------------------------------------------------
#Miscelaneous

#GS convergence fix
istwfk *1


