# Crystalline silicon
# Same physical test as in tutorial t31.in, but here
# test the DOS using the tetrahedron method
#

 ndtset 3

#Dataset 1 : SCF calculation
 ngkpt1   2 2 2   # Use a rather loose grid for SCF calculation
 toldfe1  1.0d-10
 prtden1  1

#Dataset 2 : selected k-points, to prepare cut3d analysis
 getden2  1
 getwfk2  1
 kptopt2  0
   nkpt2  3
  nband2  8
   iscf2 -2
 tolwfr2  1.0d-16
 istwfk2  1 1 1      # For the time being, use the simplest storage mode
    kpt2  0   0   0      # Gamma
          0   1/2 1/2    # X
          1/2 1/2 1/2    # L

#Dataset 3 : partial DOS calculation
 iscf3   -3
 getden3  1
 getwfk3  1
 prtdos3  3
 natsph3  1
 iatsph3  2
 ratsph3  2.76      # This has been ajusted to give approximately 4 valence electrons per atom
 ngkpt3   4 4 4     # This is not sufficient for a nice DOS.
                    # One should use ngkpt2 8 8 8
 tolwfr3  1.0d-16
 shiftk3 0.0 0.0 0.0 # Use a non-shifted k point grid, giving a much
         0.0 0.5 0.5 # better-looking DOS graph than the shifted one,
         0.5 0.0 0.5 # because tetrahedra with all four same energies
         0.5 0.5 0.0 # are avoided


#Definition of the unit cell
acell 3*10.18
rprim  0.0  0.5  0.5
       0.5  0.0  0.5
       0.5  0.5  0.0

#Definition of the atom types
ntypat 1
znucl 14

#Definition of the atoms
natom 2
typat 1 1
xred   0.0  0.0  0.0
       1/4  1/4  1/4

#Definition of the planewave basis set
ecut  8.0

#Definition of the k-point grid
kptopt 1
nshiftk 4
shiftk 0.5 0.5 0.5
       0.5 0.0 0.0
       0.0 0.5 0.0
       0.0 0.0 0.5

#Definition of the SCF procedure
nstep 10
diemac 12.0


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

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% test_chain = t38.in, t39.in
#%% [files]
#%% files_to_test = 
#%%   t38.out,             tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00, fld_options =  -ridiculous;
#%%   t38o_DS3_DOS_AT0002, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00, fld_options =  -ridiculous
#%% [paral_info]
#%% max_nprocs = 2
#%% [extra_info]
#%% authors = Unknown
#%% keywords = 
#%% description = 
#%%   Test the computation of the partial DOS, using the linear tetrahedron method.
#%%   2 Silicon atoms, in a diamond structure.
#%%<END TEST_INFO>