#   ----------------------------------------
#   -     Input file for Abinit            -
#   - Ca, simple cubic , 2 special k-point -
#   -     Testing GS paw energy with lobpcg -
#   ----------------------------------------

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

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

# 3-Parameters governing the convergence:
# ---------------------------------------
  nnsclo 1
  ecut 3.  nband 6  nline 10  ntime 5  nstep 25
  toldfe 1.d-8

# 4-Options for the choice of calculation:
# ----------------------------------------
  ixc 7  occopt 7  tsmear 0.02
  densfor_pred 0  intxc 0  fftalg 400
  optcell 0  ionmov 0
  so_psp 1
  ortalg 1
  wfoptalg 4
  nbdblock 2

# 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 2
  kpt 0 0 0
      0.3  0.3 0.3

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

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t94.out, tolnlines = 0, tolabs = 2.089e-10, tolrel = 2.000e-02
#%% [paral_info]
#%% max_nprocs = 2
#%% [extra_info]
#%% authors = Unknown
#%% keywords = PAW 
#%% description = 
#%%   Test of Ca, simple cubic , 2  k-point.
#%%   Testing GS  PAW  energy and lobpcg algorithm.
#%% topics = PAW
#%%<END TEST_INFO>