# Oxygen molecule, treated with fixed occupation numbers with LDA.

 ndtset 18   udtset 9 2

#Structure
 ntypat  1
 znucl  8.0
 natom  2
 typat  1 1
 acell  5.000  9.000  10.000
 xred:? 0.0 0.0  0.1260   0.0 0.0 -0.1260
 xred+? 0.0 0.0  0.0002   0.0 0.0 -0.0002

#K-points
 kptopt 0
 nkpt 1
 kpt   3*0.0

#Electronic structure
 nsppol 2
 nband 8 8
 occopt 0
 occ?1 7*1 1*0 5*1 3*0
 occ?2 5*1 0.7765 0.2235  0.0 5*1 0.7765 0.2235  0.0

#Other
 diemac 2.0d0
 ecut 13.00
 getwfk -1
 nstep 30
 tolvrs 1.0d-16


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

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t18.out, tolnlines = 0, tolabs = 0.0e-00, tolrel = 0.00e+00
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = X. Gonze
#%% keywords = NC
#%% description = 
#%%   O2 (spin-polarized, non-linear XC core correction, LDA)
#%%   Fixed occupation numbers. The parameters have been artifically tuned
#%%   with the goal to find a small system that reproduces the typical 1D-configuration coordinate diagram,
#%%   with a first total energy curve that shows a minimum, a second (different occupations) total energy curve
#%%   that shows a slightly higher minimum, at a slightly larger interatomic distance, and then the two total energy curves
#%%   cross at an even slightly larger interatomic distance.
#%%   This system will be used as a test bed for the next tests

#%%<END TEST_INFO>