# Silicon diatomic molecule for test calculations
# Exp bond=4.244 bohr; freq=511 cm^-1 (?)
# Binggeli reports that large box (18 on side) needed to get physical answers.
# Allow relaxation.
 acell 12 8 8
 diemac 1.0d0
 diemix 0.333333333333d0
 ecut 7.0
 enunit 2
 intxc  1
 ionmov  4
 iprcfc 1
 iscf 2
 kptopt 0

 kpt   3*0
 natom  2
 nband 5 3
 nkpt 1
 nline 3
 nsppol 2
 nstep 17
 nsym 1
 ntime 10
 ntypat  1
 occ 8*1
 occopt 2
 prtvol 10
 rprim 1 0 0  0 1 0  0 0 1
 tolmxf 1.0d-5
 toldff 1.0d-5
 typat  2*1
 wtk  1
 xcart -2.122 0 0 2.122 0 0
 znucl  14.0

 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosTM_pwteter/14si.pspnc"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = t48.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00, fld_options = -medium
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% keywords = NC
#%% authors = Unknown
#%% description = 
#%%   Si2 molecule, spin-polarized
#%%   Same as test 45, but use ithe default densfor_pred=2 instead of densfor_pred=1.
#%%   Cannot be executed in parallel:
#%%         --- !ERROR
#%%         message: |
#%%         the number of bands in the spin up case must be equal to
#%%         the number of bands in the spin down case.
#%%         This is not the case for the k point number : 1 
#%%         The number of bands spin up and down are : 5 3 Action : change nband, or use the sequential
#%%         version of ABINIT.
#%%         src_file: chkinp.F90
#%%         src_line: 1181
#%%         ...
#%%<END TEST_INFO>