# Oxygen molecule, treated like a metal, with nsppol=1 and GGA
# The pseudopotential includes a core charge,
# inducing non-linear XC core correction
# Test the forces (move one atom to get finite-difference estimation)

 ndtset 3
 getwfk -1

 xcart1  0.0 0.0  1.0395   0.0 0.0 -1.040
 xcart2  0.0 0.0  1.040    0.0 0.0 -1.040
 xcart3  0.0 0.0  1.0405   0.0 0.0 -1.040

 acell 7 7 9
 diemac 1.0d0
 diemix 0.333333333333d0
 ecut 14
 ixc 11
 kpt   3*0.0
 natom  2
 nband 8
 kptopt 0
 nkpt 1
 nstep 30
 nsym 4
 ntypat  1
 occopt 4
 tsmear 0.04 # to ensure good portability of the test
 rprim 1 0 0  0 1 0  0 0 1
 symrel   1  0  0    0  1  0    0  0  1
         -1  0  0    0  1  0    0  0  1
          1  0  0    0 -1  0    0  0  1
         -1  0  0    0 -1  0    0  0  1
 toldff 1.d-8
 typat  1 1
 wtk  1
 znucl  8.0

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

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t40.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 forces in the GGA, and comparison with a finite
#%%   difference of energy.
#%%   The direct computation of force (dataset 2) gives 0.627251486 Ha/Bohr
#%%   A simple finite-difference estimation (dataset 1 and 3) gives
#%%   0.627251265 Ha/Bohr. The agreement can be improved if a better
#%%   finite-difference estimation is used.
#%%<END TEST_INFO>