#   ----------------------------------------
#   -     Input file for Abinit            -
#   - Ca, simple cubic , 1 special k-point -
#   -     Testing GS paw energy            -
#   ----------------------------------------

# 1-PAW options:
# ---------------------
 pawecutdg 15.
 pawoptmix 1
 pawmixdg 1
# 2-Options for output:
# ---------------------
  prtdos 0 prtwf 1  enunit 2

# 3-Parameters governing the convergence:
# ---------------------------------------
  ecut 3.  nband 6  nline 5  ntime 5  nstep 25
  toldfe 1.d-8

# 4-Options for the choice of calculation:
# ----------------------------------------
  ixc 7  occopt 7  tsmear 0.02
  optcell 0  ionmov 0
  so_psp 1
  ortalg 1

# 5-Definition of the unit cell:
# ------------------------------
  acell 3.0 3.5 4.0
  rprim  1.4  0.0  0.0
         0.0  1.4  0.0
         0.0  0.0  1.4
  natom 1  ntypat 1
  typat 1  znucl 20.
  xred 0.00 0.00 0.00
  nsym 1
  
# 6-Definition of K-points :
# --------------------------
 kptopt 0
  nkpt 1  kptnrm 1  istwfk 1
  kpt 0 0 0
  wtk 1 
# Output density to an ETSF file
  iomode  3
# Output wavefunction to an ETSF file
  pawprtwf 1 

## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r
#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t09.out, tolnlines = 0, tolabs = 2.000e-10, tolrel = 5.000e-10, fld_options =  -medium
#%% psp_files = 20ca.paw 
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = D. Caliste
#%% keywords = PAW
#%% description = 
#%%   Ca atom in PAW. Test the output of density in PAW formalism with ETSF_IO.
#%%   Also test the output of the wavefunctions in PAW formalism with ETSF_IO.
#%%<END TEST_INFO>
