# FCC Fe (ferromagnetic for fun) with four atoms per cell
# Distorted with a A1 phonon, so as to keep the symmetry ...
# Only one k point in the IBZ
# Test the parallelism over the spins 

#Definition of the unit cell
acell 3*7.00

#Definition of the atom types and pseudopotentials
ntypat  1
znucl 26.0
pp_dirpath "$ABI_PSPDIR"
pseudos "Pseudodojo_nc_sr_04_pw_standard_psp8/Fe.psp8"

#Definition of the atoms and atoms positions
natom  4
typat  4*1
xred   0.01 0.01 0.01
       0.49 0.49 0.01
       0.49 0.01 0.49
       0.01 0.49 0.49

#Numerical parameters of the calculation : planewave basis set and k point grid
ecut   39
ngkpt  2 2 2
shiftk 0.5 0.5 0.5
occopt 7
nband  40
nsppol 2
spinat 0.0 0.0 3.0
       0.0 0.0 3.0
       0.0 0.0 3.0
       0.0 0.0 3.0

#Parameters for the SCF procedure
nstep  5
tolvrs 1.0d-13
nline  5

##############################################################
# This section is used only for regression testing of ABINIT #
##############################################################
#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = tbasepar_2.abo, tolnlines=0, tolabs=0.0, tolrel=0.0
#%% [paral_info]
#%% max_nprocs = 2
#%% [extra_info]
#%% keywords = NC
#%% authors = Unknown
#%% description = 
#%%   FCC Fe (ferromagnetic for fun) with four atoms per cell
#%%   Distorted with a A1 phonon, so as to keep the symmetry ...
#%%   Only one k point in the IBZ
#%%   Test the parallelism over the spins 
#%%<END TEST_INFO>
