# Input for PAW3 tutorial
# C - diamond structure

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

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

pp_dirpath="../"
outdata_prefix="outputs/ab_C_equi_o"
tmpdata_prefix="outputs/ab_C_equi"


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

ndtset 10            # 10 datasets
acell: 3*6.1  Bohr   # The starting values of the cell parameters
acell+ 3*0.1  Bohr   # The increment of acell from one dataset to the other


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

#Cutoff variables
ecut 25.0
pawecutdg 110.0
ecutsm 0.5

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

#Bands and occupations
nband  8
nbdbuf 4

#SCF cycle parameters
tolvrs 1.0d-10
nstep  150


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

#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          # One tom type
znucl 6           # Carbon 

#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
   0.125    0.125    0.125
  -0.125   -0.125   -0.125

