# Oxygen molecule, treated like a metal, but with nsppol=2, for testing purposes

 ndtset 3

#Dataset 1.  Use atomic units and usual input variables
   xcart1   0.0 0.0  1.0393493737
            0.0 0.0 -1.0393493737    Bohr
   acell1   7 7 9    Bohr
  toldfe1   1.d-7   Hartree
  nsppol1   2
     ixc1   7

#Dataset 2. Use other units or input variables
   xcart2   0.0 0.0  0.55
            0.0 0.0 -0.55  Angstrom
   acell2   2*3.704240458   4.7625948747  Angstrom
  toldfe2   27.2113834d-7 eV
  nsppol2   2
     ixc2   7

#Dataset 3. Still other units or input variables
  xcart3   0.0 0.0  0.55
           0.0 0.0 -0.55   Angstrom
   acell3   2*3.704240458   4.7625948747  Angstrom
  toldfe3   2d-7 Ry
  SpinPolarized3     T     ! This is a SIESTA input variable
  xcname3   "PW92"


#Common data
 diemac 1.0d0
 diemix 1/3
 ecut 14
  kptopt 0
 kpt   3*0.0
 natom  2
 nband 8
 nkpt 1
 nstep 5
 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
 znucl  8.0

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

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t53.out, tolnlines = 2, tolabs = 2.0e-10, tolrel = 2.0e-9
#%% [paral_info]
#%% max_nprocs = 2
#%% [extra_info]
#%% authors = Unknown
#%% keywords = 
#%% 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.
#%%   Same as test v1 #8, except use different energy and length units.
#%%   Test the use of dimensional and logical input
#%%   variables.
#%%<END TEST_INFO>