# Test different ways to obtain the NiO
# antiferromagnetic structure
#######################################

ndtset 4

prtvol -1

# === This is antiferro
nsppol 1  nspden 2

# === Structure and cell
natom 4
acell   3*7.92

typat1   1 1 2 2
spinat1  0 0 1  0 0  -1  0 0 0  0 0  0
xred1    0 0 0
    0.0 0.0 0.5
    0.5 0.5 0.25
    0.5 0.5 0.75
rprim1  0.0 1/2 1/2
        1/2 0.0 1/2
        1.0 1.0 0.0


typat2   1 1 2 2
spinat2  0 0 1  0 0  -1  0 0 0  0 0  0
xred2    0   0   0
         1/2 1/2 1/2
         1/4 1/4 1/4
         3/4 3/4 3/4
rprim2   1   1/2 1/2
         1/2 1   1/2
         1/2 1/2 1



natrd3   2
typat3   1 2
spinat3  0 0 1  0 0 0
spgroup3  166
spgaxor3  2
genafm3  1/2 1/2 1/2
xred3    0   0   0
         1/4 1/4 1/4
rprim3   1   1/2 1/2
         1/2 1   1/2
         1/2 1/2 1


natrd4   2
typat4   1 2
spinat4  0 0 1  0 0 0
spgroup4  166
spgaxor4  2
spgroupma4 102
xred4    0   0   0
         1/4 1/4 1/4
rprim4   1   1/2 1/2
         1/2 1   1/2
         1/2 1/2 1

#Atomic types
ntypat 2   znucl  28.0 8.0

# === Other
kptrlatt 1 0 0 0 1 0 0 0 1
nstep 1  tolvrs 1.d-8
ecut 1. pawecutdg 2.
occopt 7 tsmear 5.0d-3


 pp_dirpath "$ABI_PSPDIR"
 pseudos "28ni.paw, 8o.2.paw"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t22.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = Unknown
#%% keywords = PAW
#%% description = 
#%%   Test different ways to obtain the NiO antiferromagnetic structure
#%% topics = spinpolarisation
#%%<END TEST_INFO>