#   ----------------------------------------------
#   -     Input file for Abinit                  -
#   - O fcc, 1 special k-pt, low ecut            -
#   -                Testing GS paw energy with  -
#   -            different values of 'iscf  '    -
#   -            different values of 'pawmixdg'  -
#   -            different values of 'pawoptmix' -
#   ----------------------------------------------

# 1-PAW options:
# ---------------------
  pawecutdg 15.

# 2-Datasets: changing the value of mixing keywords:
# --------------------------------------------------
  ndtset 12
  iscf1 7   diemix1  0.8 pawoptmix1  0 pawmixdg1  1 npulayit1 8
  iscf2 4   diemix2  0.8 pawoptmix2  0 pawmixdg2  1
  iscf3 3   diemix3  0.8 pawoptmix3  0 pawmixdg3  1
  iscf4 2   diemix4  0.5 pawoptmix4  0 pawmixdg4  1
  iscf5 17  diemix5  0.8 pawoptmix5  0 pawmixdg5  1 npulayit5 8
  iscf6 14  diemix6  0.8 pawoptmix6  0 pawmixdg6  1
  iscf7 13  diemix7  0.8 pawoptmix7  0 pawmixdg7  1
  iscf8 12  diemix8  0.5 pawoptmix8  0 pawmixdg8  1
  iscf9 7   diemix9  0.8 pawoptmix9  1 pawmixdg9  1 npulayit9 8
  iscf10 7  diemix10 0.8 pawoptmix10 0 pawmixdg10 0 npulayit10 8
  iscf11 17 diemix11 0.8 pawoptmix11 1 pawmixdg11 1 npulayit11 8
  iscf12 17 diemix12 0.8 pawoptmix12 0 pawmixdg12 0 npulayit12 8

# 3-Options for output:
# ---------------------
  prtdos 0 prtwf 0

# 4-Parameters governing the convergence:
# ---------------------------------------
  ecut 4.  nband 6  nline 5  ntime 5  nstep 30
  toldfe 1.d-10

# 5-Options for the choice of calculation:
# ----------------------------------------
  occopt 7  tsmear 0.02
  optcell 0  ionmov 0

# 6-Definition of the unit cell:
# ------------------------------
  acell 6.0 5.5 6.5
  rprim 0.0 1/2 1/2
        1/2 0.0 1/2
        1/2 1/2 0.0
  natom 1  ntypat 1
  typat 1  znucl 8.
  xred 0.00 0.00 0.00
  nsym 0

# 7-Definition of 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 = 
#%%   t07.out ,tolnlines = 4, tolabs = 1.010e-02, tolrel = 3.000e-03, fld_options = -easy
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = Unknown
#%% keywords = PAW
#%% description = 
#%%     O in arbitrary structure. 1 k point, low ecut. Experimental PAW pseudopotential.
#%%     The aim of this test is to test the differents mixing scheme in PAW formalism.
#%%     Different values of iscf, pawmixdg and pawoptmix are choosen.
#%%     Features tested:
#%%     - mixing on density or potential (mod(iscf,10))
#%%     - different mixing schemes (iscf)
#%%     - inclusion of spherical part in residual (pawoptmix)
#%%     - mixing on coarse or fine grid (pawmixdg)
#%%     - mixing factor for spherical part (pawsphmix)
#%%     All mixing schemes give the same total energy.
#%%<END TEST_INFO>