# Input for PAW1 tutorial
# Diamond at experimental volume
# Computation of Density of States (DOS)

#Specific input parameters related to DOS printing

#Case 1: Total DOS
prtdos 1          # Flag to activate the total DOS output

#Case 2: projected DOS  (to be uncommented later)
#prtdos 3          # Flag to activate the projected DOS output
#pawprtdos 1       # Flag to activate the output of all PAW contributions
#natsph 1          # Number of atom(s) around which the projected DOS has to computed
#iatsph 1          #  Index of these atoms
#ratsph 1.51       #  Radius defining the projection area around the atom(s)

#For this calculation we take a metallic scheme for the occupation numbers
#This is mandatory for a DOS calculation
occopt 7           # Automatic generation of occupation numbers, as a metal
tsmear 0.005       # Smearing temperature for the metallic occupation scheme (Hartree)

#For this calculation we take more k-points to have a smoother DOS curve
ngkpt 10 10 10     # This is a 10x10x10 grid based on the primitive vectors

#-------------------------------------------------------------------------------
#The rest of this file is similar to the tpaw1_1.abi file
#  using the ecut and pawecutdg values deduced from the convergence studies

#Definition of the unit cell
acell 3*3.567 angstrom  # Lengths of the primitive vectors (exp. param. in angstrom)
rprim             # 3 orthogonal primitive vectors (FCC lattice)
  0.0 1/2 1/2 
  1/2 0.0 1/2
  1/2 1/2 0.0
nsym 0            # Automatic detection of symetries

#Definition of the atom types and pseudopotentials
ntypat 1          # There is only one type of atom
znucl 6           # Atomic number of the possible type(s) of atom. Here carbon.
pp_dirpath "$ABI_PSPDIR"                    # Path to the directory were
                                            #   pseudopotentials for tests are stored
pseudos "Pseudodojo_paw_pw_standard/C.xml"  # Name and location of the pseudopotential
#pseudos "C_paw_pw_2proj.xml"               # Uncomment this line later
#pseudos "C_paw_pw_2proj.xml"               # Uncomment this line later

                         
#Definition of the atoms
natom 2           # There are two atoms
typat 1 1         # They both are of type 1, that is, Carbon
xred              # Location of the atoms:
  0.0 0.0 0.0     #  Triplet giving the reduced coordinates of atom 1
  1/4 1/4 1/4     #  Triplet giving the reduced coordinates of atom 2

#Definition of bands and occupation numbers
nband 6           # Compute 6 bands (4 occupied, 2 empty)

#Numerical parameters of the calculation : planewave basis set and k point grid
ecut 12.0         # Maximal plane-wave kinetic energy cut-off, in Hartree
ecutsm 0.5        # Introduce a smooth PW cutoff within an 0.5 Ha region (not used here)
pawecutdg 24.     # Max. plane-wave kinetic energy cut-off, in Ha, for the PAW double grid
kptopt 1          # Automatic generation of k points, taking into account the symmetry
nshiftk 4         # of the reciprocal space, repeated four times,
shiftk            # with different shifts:
  0.5 0.5 0.5
  0.5 0.0 0.0
  0.0 0.5 0.0
  0.0 0.0 0.5

#Parameters for the SCF procedure
nstep 20          # Maximal number of SCF cycles
tolvrs 1.0d-10    # Will stop when, twice in a row, the difference 
                  # between two consecutive evaluations of potential residual 
                  # differ by less than tolvrs

#Miscelaneous parameters
prtwf  0          # Do not print wavefunctions
prtden 0          # Do not print density
prteig 0          # Do not print eigenvalues


##############################################################
# This section is used only for regression testing of ABINIT #
##############################################################
#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   tpaw1_4.abo, tolnlines=  0, tolabs=  0.000e+00, tolrel=  0.000e+00, fld_options = -easy
#%% output_file = "tpaw1_4.abo"
#%% [paral_info]
#%% max_nprocs = 4
#%% [extra_info]
#%% authors = M. Torrent
#%% keywords = PAW
#%% description = 
#%%   Input for PAW1 tutorial
#%%   Diamond at experimental volume
#%%   Computation of Density of States
#%%<END TEST_INFO>
