# 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 #
##############################################################
#%%
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test =
#%% tpaw2_2.abo, tolnlines= 15, tolabs= 1.1e-1, tolrel= 5.0e-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
#%%