#One Al atom in a big box
#For further analysis of the WFs, using cut3d

ndtset 3

  kptopt 0

  nband1   4
 prtden1   1
 toldfe1   1.0d-10
   nkpt1   1
    kpt1   0 0 0
    wtk1   1

   iscf2  -2
  nband2  10
 getden2   1
 tolwfr2   1.0d-16
   nkpt2   3
 istwfk2   1 1 1     # Here, impose the usual simplest storage mode
    kpt2   0   0   0
           0.5 0.0 0.0
           0.5 0.5 0.5

 getwfk3  -1
   iscf3  -2
  nband3  10
 getden3   1
 tolwfr3   1.0d-16
   nkpt3   3
    kpt3   0   0   0
           0.5 0.0 0.0
           0.5 0.5 0.5

############################################

acell 14.000 14.001 14.002   ! The symmetry is slightly broken
                             ! for better portability

occopt 7
tsmear 0.001

#Definition of the atoms
natom 1
typat 1
xred
 0.20 0.30 0.40

ecut 3.0

#Definition of the SCF procedure
ixc 7
nstep 40         # Maximal number of SCF cycles

diemix 0.5

ntypat 1
znucl 13

 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosGTH_pwteter/13al.pspgth"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% test_chain = t65.in, t66.in, t67.in
#%% [files]
#%% files_to_test = 
#%%   t65.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00, fld_options = -medium
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = Unknown
#%% keywords = 
#%% description = 
#%%   One aluminum atom in a big box. For further analysis by cut3d in the next tests.
#%%<END TEST_INFO>