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

 ndtset 4

#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
   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 7
  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-15
 typat  2*1
 wtk  1
 znucl  14.0

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

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t11.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 phonon RF for spin-polarized case.
#%%     ixc=7 (Perdew-Wang 92 LSDA)
#%%     From dataset 2 and 3, one gets the derivatives
#%%     with respect to the atomic displacement along x.
#%%     The simple finite-difference formula gives the
#%%     2DTE 10.88283478 Ha, while the direct computation,
#%%     in dataset 4 gives 10.882832 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>