# Input for PAW3 tutorial
# C - diamond structure

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

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

pp_dirpath="../"
outdata_prefix="outputs/ab_C_test_o"
tmpdata_prefix="outputs/ab_C_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
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


#-------------------------------------------------------------------------------
#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


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

#GS convergence fix
istwfk *1
