# Input for PAW3 tutorial
# Mg - hexagonal structure - metallic bulk

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

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

pp_dirpath="../"
outdata_prefix="outputs/ab_Mg_equi_o"
tmpdata_prefix="outputs/ab_Mg_equi"


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

ndtset 7             # 7 datasets
acell: 3*0.94 Bohr   # The starting values of the cell parameters
acell+ 3*0.02 Bohr   # The increment of acell from one dataset to the other


#-------------------------------------------------------------------------------
#Convergence parameters

#Cutoff variables
ecut  15.0
pawecutdg 110.0
ecutsm 0.5

#Definition of the k-point grid
chksymbreak 0
kptopt 1
nshiftk 1
shiftk 0.0 0.0 0.5
ngkpt 10 10 10

#Bands and occupations
nband  25
nbdbuf 5

#Parameters for metals
tsmear 0.4109804423E-02
occopt 7

#SCF cycle parameters
tolvrs 1.0d-14
nstep  150


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

#Definition of the unit cell
acell 3*1.
rprim
     6.0646414   0.0000000   0.0000000
     3.0323207   5.2521335   0.0000000
     0.0000000   0.0000000   9.8460968

#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
