# Si in diamond structure; 2 special points; low ecut.
# With a 4x4x4 k point grid (!only one shift, but OK
#    because symmetry is imposed)

 ndtset 2

#First dataset : SC run with 2 kpoints
 kptopt1 1
 prtden1 1

#Second dataset : non-self consistent calculations
#for different k points
 getden2  1
   iscf2 -2
 kptopt2  0
   nkpt2  2
    kpt2  0 0 0
          0.5 0 0

#Common data
 acell 3*10.18
 diemac 12.0d0
 ecut 3.0
 natom  2
 nband 4
 nstep 15
 ntypat  1
 rprim   0 .5 .5  .5 0 .5  .5 .5 0
 tolwfr 3.0d-22
 typat  1 1
 xred 3*0.00d0 3*0.25d0
 znucl 14

#k point sampling
 ngkpt 4 4 4
 shiftk 0.5 0.5 0.5
 chksymbreak 0

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

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% test_chain = t62.in, t63.in, t64.in
#%% [files]
#%% files_to_test = 
#%%   t62.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
#%% [paral_info]
#%% max_nprocs = 2
#%% [extra_info]
#%% authors = Unknown
#%% keywords = 
#%% description = 
#%%   Si diamond. Usual geometry, psps. Low ecut (3 Ha)
#%%   With a 4x4x4 k point grid (!only one shift, but OK
#%%   because symmetry is imposed). Then, non-self-consistent
#%%   calculation for k points that have special 
#%%   istwfk values, for further analysis by cut3d in the next tests. 
#%%<END TEST_INFO>