# bcc ion : test wannier90 interface with nsppol=2 and nspden=2
spinat
0.00000000000000 0.00000000000000 4.00000000000000
accuracy 2
autoparal 0
chksymbreak 0
diemac 4
diemix 0.7
ecut 15
ecutsm 0.5
istwfk *1
ixc 11
kptopt 3
natom 1
nband 12
nspden 2
nsppol 2
nstep 40
occopt 7
paral_kgb 0
pawecutdg 20
tsmear 1e-3
prtvol 3

# wannier 90
prtwant 2
w90iniprj 2
w90prtunk 0
#Definition of the unit cell
acell 3*1.4240579775266868 Angstrom
#2.46654077000000 2.46654077000000 2.46654077000000 Angstrom
rprim
 -1 1 1  1 -1 1  1 1 -1
# 1.00000000000000 0.00000000000000 0.00000000000000
# -0.33333333177848 0.94280904213179 0.00000000000000
# -0.33333333441130 -0.47140452114185 0.81649658028510
scalecart  
  1.01  1.0 0.99   # This is to break the symmetry, and improve portability
#Definition of the atom types
ntypat 1
znucl 26
#Enumerate different atomic species
typat
 1
#Definition of the atoms
xcart
0.00000000000000 0.00000000000000 0.00000000000000
ngkpt 4 4 4
nshiftk 1
shiftk
0 0 0



 pp_dirpath "$ABI_PSPDIR"
 pseudos "Pseudodojo_paw_pbe_standard/Fe.xml"
## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r
#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = t04.out, tolnlines=  64,   tolabs=  1.1e-4,   tolrel=  1.1
#%% extra_inputs = t04o_w90_up.win, t04o_w90_down.win
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = X. He
#%% keywords = PAW, Wannier90
#%% description = 
#%%   Wannier function for bcc Fe. 
#%%   To check whether wannier90 interface works properly with nsppol=2 and nspden=2.
#%%   Small accuracy parameters, small k-mesh and large test tolerance are used.
#%%<END TEST_INFO>