# Oxygen molecule, treated like a metal, but with nsppol=2, for testing purposes
 acell 7 7 9
 diemac 1.0d0
 diemix 0.333333333333d0
 ecut 14
 isecur -2
 kptopt 0
 kpt   3*0.0
 natom  2
 nband 8
 nkpt 1
 nsppol 2   nstep 30
 nsym  1
 ntypat  1
 occopt 4
 rprim 1 0 0  0 1 0  0 0 1
 spinat 0.0 0.0 1.0
        0.0 0.0 1.0
 toldfe 1.d-7
 typat  1 1
 wtk  1
 xcart    0.0 0.0  0.55
          0.0 0.0 -0.55
          Angstrom
 znucl  8.0


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

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit 
#%% [files]
#%% files_to_test = t08.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
#%% [paral_info]
#%% max_nprocs = 2
#%% [extra_info]
#%% keywords = NC 
#%% authors = Unknown
#%% description = 
#%%   O2 molecule, treated like a metal (there is a degeneracy at the Fermi level), 
#%%   occopt=4 and tsmear=0.04 , with nsppol=2 .
#%%   Use spinat to polarize the molecule at start.
#%%   Gives total energy of -32.09317 Hartree
#%%   This test can be used to check the accuracy of stresses in the 
#%%   spin-polarized case. Setting acell(1:2) to 7.005 and 6.995
#%%   gives ETOT -32.090846193972 and -32.095501753750,
#%%   ucvol  441.63023 and 440.37023
#%%   so that the estimation of stress by d(Etot)/d(Vol) gives 3.6948887E-03,
#%%   to be compared with sigma(1)=3.6949713786E-03
#%%   and sigma(2)=3.6949681083E-03 from the present test
#%%   (the degeneracy is slightly lifted because of incomplete convergence,
#%%   using tolvrs 1.0d-12 instead of toldfe gives at least 8 identical digits for both
#%%   sigma values).
#%%<END TEST_INFO>