#   -------------------------------------
#   -     Input file for Abinit         -
#   -                                   -
#   -   Ta bcc , 1 special k-point      -
#   -                                   -
#   -                       MT 06/2002  -
#   -------------------------------------

# 1-Options for linking calculations to each other:
# -------------------------------------------------
  ndtset 2  useylm1 0  useylm2 1

# 2-Options for output:
# ---------------------
  prtdos 0 prtwf 0  enunit 2

# 3-Parameters governing the convergence:
# ---------------------------------------
  ecut 6.  nband 12  nline 5  ntime 5  nstep 10
  tolwfr 1.d-12

# 4-Options for the choice of calculation:
# ----------------------------------------
  ixc 1  occopt 7  tsmear 0.01
  optcell 0  ionmov 0
  so_psp 1
  diemac 12.0d0

# 5-Definition of the unit cell:
# ------------------------------
  acell 3*10.26311
  rprim  0.0  0.5  0.5
         0.5  0.0  0.5
         0.5  0.5  0.0
  natom 2  ntypat 1
  typat 2*1  znucl 14.
  xred 0.00 0.00 0.00
       0.22 0.25 0.26
 chksymtnons 0

# 6-Definition of special K-points:
# ---------------------------------
  kptopt 0
  nkpt 2  kptnrm 4  istwfk 2*1
  kpt 1 1 1  1 2 2
  wtk 1 3

# 7-Symmetries of the lattice:
# ----------------------------
  nsym 0


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

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t01.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
#%% [paral_info]
#%% max_nprocs = 2
#%% [extra_info]
#%% authors = Unknown
#%% keywords = 
#%% description = 
#%%   1. Si diamond. Usual geometry, k points, psps. One of the two
#%%   atoms is displaced in order to have non-zeroforces.
#%%   Test whether energy and forces (and soon stresses) are correctly
#%%   given, even with use of spherical harmonics.
#%%   Perform first computation with the use of Legendre polynomials;
#%%   Then perform a computation with the use of spherical harmonics.
#%%   Both must give the same results.
#%%<END TEST_INFO>