# Input for PAW2 tutorial
# Nickel ferromagnetic fcc structure
# Testing ecut convergence

#Define the different datasets
#ndtset 7         # 7 datasets. Uncomment this line for the tutorial
 ndtset 1         # 1 datasets. Comment this line for the tutorial

acell: 3*3.5150 angstrom   # The starting values of the cell parameters
acell+ 3*0.0025 angstrom   # The increment of acell from one dataset to the other
getwfk -1         # The starting wave-functions are those of the previous dataset

#-------------------------------------------------------------------------------
#The rest of this file defines the parameters cmmon to all datasets

#Definition of the unit cell
acell 3*3.52 angstrom  # Lengths of the primitive vectors (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 28          # Atomic number of the possible type(s) of atom. Here Nickel.
pp_dirpath "$ABI_PSPDIR"                    # Path to the directory were
                                            #   pseudopotentials for tests are stored
pseudos "Ni.GGA-PBE-paw.rrkj.xml"           # Name and location of the pseudopotential
                         
#Definition of the atoms
natom 1           # There is one atom
typat 1           # It is of type 1, that is, Nickel
xred              # Location of the atom:
  0.0 0.0 0.0     #  Triplet giving the reduced coordinates of atom

#Definition of bands and occupation numbers
nband 12          # Compute 12 bands
nsppol 2          # We perform a spin-polarized calculations (nickel is magnetic)
spinat 0. 0. 4.   # Initial spin for the atom (high value to "push" the calculation)
occopt 7          # Automatic generation of occupation numbers, as a metal
tsmear 0.0075     # Smearing temperature for the metallic occupation scheme (Hartree)

#Numerical parameters of the calculation : planewave basis set and k point grid
ecut 15.0         # Maximal plane-wave kinetic energy cut-off, in Hartree (not used here)
pawecutdg 40.     # Max. plane-wave kinetic energy cut-off, in Ha, for the PAW double grid
ecutsm 0.5        # Introduce a smooth PW cutoff within an 0.5 Ha region
kptopt 1          # Automatic generation of k points, taking into account the symmetry
ngkpt 8 8 8       # This is a 8x8x8 grid based on the primitive vectors
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 35          # Maximal number of SCF cycles
tolvrs 1.0d-12    # Will stop when, twice in a row, the difference 
                  # between two consecutive evaluations of potential residual 
                  # differ by less than tolvrs

#Miscelaneous parameters
prtwf 1           # Print wavefunctions (re-used from one dataset to the other)
prtden 0          # Do not print density
prteig 0          # Do not print eigenvalues

fftalg 112        # This impose the use of ABINIT internal FFT
                  #   This is only to numerically stabilize the results
                  #   and make them more reproducible (in terms of the number of
                  #   SCF iterations). But it could affect the performances.
                  # !! !Please, do not put this keyword this in normal use.


##############################################################
# This section is used only for regression testing of ABINIT #
##############################################################
#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   tpaw2_2.abo, tolnlines= 15, tolabs=  2.5e-3,    tolrel=  3.6e-1, fld_options=-easy
#%% output_file = "tpaw2_2.abo"
#%% [paral_info]
#%% max_nprocs = 6
#%% [extra_info]
#%% authors = M. Torrent
#%% keywords = PAW
#%% description =
#%%   Input for PAW2 tutorial
#%%   Nickel ferromagnetic fcc structure
#%%   Testing ecut convergence
#%%<END TEST_INFO>
