#   -------------------------------------
#   -     Input file for Abinit         -
#   -          Testing PAW              -
#   -   Oxygen , 1 atom, 1k-point       -
#   -                   FJ, MT 02/2003  -
#   -------------------------------------

# 1-Datasets:
# -----------
  ndtset 6
  ecut1 08.  pawecutdg1 34.0
  ecut2 10.  pawecutdg2 34.0
  ecut3 12.  pawecutdg3 34.0
  ecut4 14.  pawecutdg4 34.0
  ecut5 16.  pawecutdg5 34.0
  ecut6 18.  pawecutdg6 34.0

# 2-PAW options:
# --------------
 pawoptmix 1
 pawmixdg  1

# 3-Parameters governing the convergence:
# ---------------------------------------
  nband 6  nline 5  ntime 5  nstep 30
  toldfe 1.d-8

# 4-Options for the choice of calculation:
# ----------------------------------------
  so_psp 1
  ixc 2  occopt 7  tsmear 0.02
  optcell 0  ionmov 0
  diemac 1.0d0  diemix 1.0/3.0

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

# 6-Definition of the unit cell:
# ------------------------------
  acell 3.0d0  3.5d0  4.0d0
  rprim  1.4  0.0  0.0
         0.0  1.4  0.0
         0.0  0.0  1.4
  xred 0.00 0.00 0.00
  natom 1  ntypat 1  typat 1  znucl 8.
  nsym 0

# 7-Definition of special K-points:
# ---------------------------------
  kptopt 0
  nkpt 1  kptnrm 1  istwfk 1
  kpt 0 0 0  wtk 1

 pp_dirpath "$ABI_PSPDIR"
 pseudos "8o.paw"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t06.abo, tolnlines = 1, tolabs = 1.1e-06, tolrel = 5.0e-04, fld_options =  -medium
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = Unknown
#%% keywords = PAW
#%% description = 
#%%   O in orthorhombic structure. 1 k point, low ecut. Experimental PAW pseudopotential.
#%%   The aim of this test is to mesure the convergence of
#%%   the total energy versus the variable 'ecut'.
#%%   6 datasets are performed with ecut varying from 8 Ha to 18 Ha
#%%   Cut-off for the fine grid (used to transfer data from spherical
#%%   meshes to FFt meshes) remain constant.
#%% topics = PAW
#%%<END TEST_INFO>