# Rocksalt CaO bandstructure at symmetry points with
# PURELY EXPERIMENTAL self-interaction-corrected psp's

  ndtset  2

## Although this is not activated in the present input file, one should simply
## uncomment the next lines to use the new way of launching ABINIT, without the "files" file.
# pseudos  = '20ca_sic.drh, 8o_sic.drh'
# output_file  = 't20.out'
## Possibly, the path to the pseudopotential directory might be defined
# pp_dirpath  = '../../Psps_for_tests'

# Dataset 1 : self-consistent ground state calculation

 kptopt1  1
  ngkpt1  2 2 2
nshiftk1  4
 prtden1  1
 shiftk1  0.5 0.5 0.5
          0.5 0.0 0.0
          0.0 0.5 0.0
          0.0 0.0 0.5
 tolvrs1  1.0d-8

# Dataset 2 : the band structure

   iscf2  -2
 getden2  -1
  nband2  8

 kptopt2  0
   nkpt2  3
    kpt2    0.0  0.0  0.0   # Gamma point
            0.0  0.5  0.5   # X point
            0.5  0.0  0.0   # L point

 tolwfr2  1.0d-8
 enunit2  1       # Will output the eigenenergies in eV

# common input data

   acell  3*9.09
  diemac  10.0
    ecut  40.0
  ecutsm  0.0
   natom  2
nloc_alg  2
   nstep  50
  ntypat  2
   rprim  0.0  0.5  0.5
          0.5  0.0  0.5
          0.5  0.5  0.0
   typat  1 2
    xred  0.0  0.0  0.0
          0.5  0.5  0.5
  znucl   20  8

 pp_dirpath "$ABI_PSPDIR"
 pseudos "20ca_sic.drh, 8o_sic.drh"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t20.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00, fld_options = -medium
#%% [paral_info]
#%% max_nprocs = 2
#%% [extra_info]
#%% authors =  D.R. Hamann
#%% keywords = psp8
#%% description = 
#%%   Test of the pspcod=8 input format (contributed by D.R. Hamann)
#%%   This format is primarily intended to offer a flexible platform
#%%   for those who wish to experiment with their own features in
#%%   norm-conserving pseudopotentials.  A full description and discussion
#%%   is given on the ABINIT wiki 
#%%   https://wiki.abinit.org/doku.php?id=developers:pseudos:psp8_format
#%%   This test case, CaO, is an
#%%   example of self-interaction-corrected pseudopotentials in the
#%%   style of D. Vogel, P. Krueger, and J. Pollmann, Phys. Rev. B 52,
#%%   14 316 (1995).  The bandgap (direct) in the test example, 11.2eV,
#%%   is in excellent agreement with experiment, but is rather strongly
#%%   dependent on the radius at which the self-interaction-correction
#%%   of Ca is (smoothly) cut off.  The sic pseudopotentials used in
#%%   this test should not be considered anything but early-stage
#%%   experiments and should not be used for any other purpose.
#%%<END TEST_INFO>