#   ----------------------------------------
#   -     Input file for Abinit            -
#   - Ca, simple cubic , 1 special k-point -
#   -     Testing GS paw energy            -
#   ----------------------------------------
 builtintest 5

# 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

 pp_dirpath "$ABI_PSPDIR"
 pseudos "20ca.paw"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = t00.out, tolnlines=1, tolabs=2.000e-10, tolrel=6.000e-10
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = D. Caliste
#%% keywords = 
#%% description = Ca atom with PAW, writing a ETSF_IO wavefunction file.
#%%   Very quick built-in test, to check that ETSF_IO is installed.
#%%<END TEST_INFO>