# Silicon diatomic molecule
# Test of HTCH GGA in the spin-polarized case
# Exp bond=4.244 bohr; freq=511 cm^-1 (?)
# Binggeli reports that large box (18 on side) needed to get physical answers.

 ndtset 3

#GS calculations
  xcart1  -2.122 0 0 2.122 0 0

  xcart2  -2.121  0 0 2.122 0 0
 getwfk2  1

  xcart3  -2.123  0 0 2.122 0 0
 getwfk3  1

 chksymbreak 0

#RF data  # NOT ACTIVATED !
   xcart4  -2.122 0 0 2.122 0 0
  getwfk4  1
 rfatpol4  1 2
   rfdir4  1 0 0
  rfphon4  1
    nqpt4  1
     qpt4  3*0.0d0
  tolvrs4  1.0d-6

#Common data
 acell 10 6 6
 diemac 1.0d0
 diemix 1/3
 ecut 7.0
 ixc 23
  kptopt 0
 kpt   3*0
 natom  2
 nband 5 3
 nkpt 1
 nsppol 2
 nstep 25
 ntypat  1
 occ 8*1
 occopt 2
 tolvrs 1.0d-14
 typat  2*1
 wtk  1
 znucl  14.0

 pp_dirpath "$ABI_PSPDIR"
 pseudos "14si_WC.fhi"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t49.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = Unknown
#%% keywords =  NC, DFPT
#%% description = 
#%%   Si2 diatomic molecule. Spin-polarized (ferromagnetic).
#%%   Test the Wu-Cohen GGA functional.
#%%   Similar to Test v3#49
#%%   Direct calculation of the gradient with respect
#%%   to reduced coordinates gives  0.344935232634 Ha
#%%   while finite differences gives :
#%%   with delta(xred)=0.002,  0.34493521   Ha
#%%  
#%%   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>