# Oxygen molecule, treated like a metal, non-spin-polarized and with 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 3
 getwfk -1

 acell1  7.000  7.000  8.9991
 acell2  7.000  7.000  9.0000
 acell3  7.000  7.000  9.0009

 diemac 1.0d0
 diemix 0.333333333333d0
 ecut 14.00
 ixc 11
 kpt   3*0.0
 natom  2
 nband 8
 kptopt 0
 nkpt 1
 nstep 30
 nsym 1
 ntypat  1
 occopt 4
  tsmear 0.04 # to ensure good portability of the test
 rprim 1 0 0  0 1 0  0 0 1
 toldff 1.d-8
 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 = 
#%%   t41.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% keywords = 
#%% authors = Unknown
#%% description = 
#%%   O2 (non-spin-polarized, non-linear XC core correction, GGA)
#%%   Computation of uniaxial stresses in the GGA, 
#%%   and comparison with a finite difference of energy.
#%%   The direct computation of sigma(zz) stress (dataset 2) 
#%%   gives 0.964267876d-3 Ha/Bohr**3
#%%   A simple finite-difference estimation (dataset 1 and 3) gives
#%%   a difference in total energy of 0.085048409d-3 Ha,
#%%   for a difference of volume of 0.0882 Bohr**3 leading
#%%   to a stress estimation of 0.96426768d-3 Ha/Bohr**3
#%%   The agreement can be improved if a better finite-difference 
#%%   estimation is used.
#%%<END TEST_INFO>