#   ----------------------------------------------
#   -     Input file for Abinit                  -
#   - O simple cubic , 1 special k-pt, low ecut  -
#   -                Testing GS paw energy with  -
#   -              different values of 'ortalg'  -
#   ----------------------------------------------

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

# 2-Datasets: changing the value of 'ortalg':
# -------------------------------------------
  ndtset 5
  ortalg1  1
  ortalg2 -1
  ortalg3  2
  ortalg4 -2
  ortalg5  3

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

# 4-Parameters governing the convergence:
# ---------------------------------------
  ecut 3.  nband 6  nline 5  ntime 5  nstep 20
  toldfe 1.d-8

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

# 6-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 8.
  xred 0.00 0.00 0.00
  nsym 1

# 7-Definition of K-points :
# --------------------------
  kptopt 0
  nkpt 1  kptnrm 1  istwfk 1
  kpt 0 0 0
  wtk 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 = 
#%%   t05.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00, fld_options = -medium
#%% psp_files = 8o.paw 
#%% [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 verify that different values
#%%   of input variable 'ortalg' give the same results for
#%%   total energy. 'ortalg' is use in the conjugate gradient
#%%   algorithm which solves, in the case of PAW calculations,
#%%   a generalized eigenproblem (H.|Psi>=Lambda.S|Psi>).
#%%   Three datasets are perfomed ; they must give the same
#%%   total energies values (when converged).
#%%<END TEST_INFO>
