#   -------------------------------------
#   -     Input file for Abinit         -
#   -                                   -
#   -   Ta bcc , 1 special k-point      -
#   -                                   -
#   -                       MT 10/2000  -
#   -------------------------------------

# 1-Options for linking calculations to each other:
# -------------------------------------------------
  irdwfk 0
  ndtset 2  acell1 3*6.25   acell2 3*6.251 nstep1 30 nstep2 30

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

# 3-Parameters governing the convergence:
# ---------------------------------------
# ecut 70.
  ecut 15.  nband 16  nline 5  ntime 5  nstep 1
  toldfe 1.d-7

# 4-Options for the choice of calculation:
# ----------------------------------------
  ixc 2  occopt 7  tsmear 0.01

# 5-Definition of the unit cell:
# ------------------------------
  acell 3*6.25
  rprim  0.5  0.5 -0.5
        -0.5  0.5  0.5
         0.5 -0.5  0.5
  natom 1  ntypat 1
  typat 1*1  znucl 73.
  xred   0.  0.  0.
  nspinor 2

# 6-Definition of special K-points:
# ---------------------------------
  kptopt 0
  nkpt 1   kptnrm 1   istwfk 1
#  ngkpt 5 5 5  kptopt 1
  kpt 0.00  0.00  0.00
  wtk 1.00

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


 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosHGH_pwteter/73ta.13.hgh"

#%%<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 = 1
#%% [extra_info]
#%% authors = M. Torrent, F. Jollet.
#%% keywords = 
#%% description = 
#%%   BCC Tantalum (1 atoms per unit cell),
#%%   using the HGH pseudopotential, within LDA.
#%%   Fixed cell dimensions: 2 slightly different 
#%%   cell sizes.
#%%   Use only one k point. Test whether the stress
#%%   is correctly given, even with spin-orbit coupling.
#%%   Difference of total energies : 0.0000588977 Ha
#%%   Difference of unit cell volume : 0.05861 Bohr^3
#%%   Stress from finite difference : 1.0049 Ha/Bohr^3
#%%   Average stress : 1.0062 Ha/Bohr^3
#%%<END TEST_INFO>