#  Dimer of  Fe  atoms in a big box (SC), with non-collinear magnetism

 ndtset 5

#First dataset : metallic occupations, five steps
 nstep1   5

#Second dataset : fixed occupations
 occopt2  1
# getwfk2 -1     # Seem not to work very well ...

#Third dataset : another starting spinat
 spinat3 0.0 3.0 0.0
         0.0 3.0 0.0

#Fourth dataset : still another starting spinat
 spinat4 sqrt(4.5) 0.0 -sqrt(4.5)
         sqrt(4.5) 0.0 -sqrt(4.5)

#Fifth dataset : still another spinat
 spinat5 6*sqrt(3.0)

#Default data
 occopt  7
 tsmear  0.002
 spinat  3.0 0.0 0.0
         3.0 0.0 0.0

#Common data
 acell 10.0 6.0 6.0
 ecut 15  # Original value from GZ was 20
 enunit 2
  kptopt 0
 nkpt  1
 istwfk 1
 kpt  0.0 0.0 0.0
 ixc 1
 natom  2
 nband 20
 nspinor 2
 nspden 4 # Non-collinear magnetism
 nsym  1
 nline 5
 nstep 2
#nstep 100
 diemac 2.0
 npulayit 12

 ntypat  1
 rprim
   1.0 0.0 0.0
   0.0 1.0 0.0
   0.0 0.0 1.0
 so_psp 0
 toldfe 1.0d-7
 typat  2*1
 xcart
 0.0  0.0 0.0
 3.74 0.0 0.0
 znucl 26.0

 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosTM_pwteter/26fe.pspnc"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t47.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = G. Zerah
#%% keywords = 
#%% description = 
#%%   Fe2 dimer in a big box, treated with non-collinear magnetism.
#%%   First dataset is the metallic treatment, second dataset 
#%%   is a fixed occupation number treatment. Dataset 3 to 5 start from 
#%%   other initial magnetization direction 
#%%   Only 5 or 2 steps. The run is not invariant
#%%   against changing the initial magnetization direction.
#%%   If the wavefunctions were completely optimized in the 
#%%   first fixed potential, the run should be invariant ...
#%%<END TEST_INFO>