# Oxygen molecule, treated like a metal, with nsppol=2 and GGA
# The pseudopotential includes a core charge,
# inducing non-linear XC core correction
# Test the stresses (move one cell parameter to get
# finite-difference estimation)
# NOTE : one uses xred, and not xcart, so that the
# atomic location follows the scaling of the cell

 ndtset 2
 getwfk -1

 acell1  6.500  6.500  8.9991
 acell2  6.500  6.500  9.0009

 diemac 1.0d0
 diemix 0.333333333333d0
 ecut 13.00
 ixc 11
 kptopt 0

 kpt   3*0.0
 natom  2
 nband 8
 nkpt 1
 nsppol 2
 nstep 30
 nsym 1
 ntypat  1
 occopt 7
 rprim 1 0 0  0 1 0  0 0 1
 spinat 0.0 0.0 1.0
        0.0 0.0 1.0
 toldff 1.d-8
 tsmear 0.02
 typat  1 1
 wtk  1
 xred  0.0 0.0  0.1155     0.0 0.0 -0.1155
 znucl  8.0

 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosTM_pwteter/8o.pspnc"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%  t50.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
#%% [paral_info]
#%% max_nprocs = 2
#%% [extra_info]
#%% keywords = 
#%% authors = Unknown
#%% description = 
#%%   O2 (nsppol=2, non-linear XC core correction, GGA)
#%%   Some similarities with test 41, except that nsppol=2 instead of 1.
#%%   Computation of uniaxial stresses in the GGA,
#%%   and comparison with a finite difference of energy.
#%%   The estimation of sigma(zz) stress  at acell(3)=9.0
#%%   from acell(3)=8.9991 and 9.0009
#%%   gives 1.62867d-3 Ha/Bohr**3
#%%   A simple finite-difference estimation gives
#%%   a difference in total energy of 0.123861d-3 Ha,
#%%   for a difference of volume of 0.07605 Bohr**3 leading
#%%   to a stress estimation of 1.62867d-3 Ha/Bohr**3
#%% topics = ForcesStresses
#%%<END TEST_INFO>