# ----------------------------------------
# -          Input file for abinit       -
# -                                      -
# -         Alu fcc                      -
# ----------------------------------------

# 2-Options for output:
# ---------------------
  enunit 2
  prtvol 0
  prtden 0
  prtnabla 2

# 3-Parameters governing the convergence:
# ---------------------------------------
  ecut 10.
  pawecutdg 50.
  nband 10
  nstep 5
  toldfe 1.d-5

# 4-Options for the choice of calculation:
# ----------------------------------------
  occopt 3
  tsmear 0.0036749
  ionmov 0
  optcell 0

# 5-Definition of the unit cell:
# ------------------------------
  acell 3*7.38796
  rprim 1.0 0.0 0.0
        0.0 1.0 0.0
        0.0 0.0 1.0
  natom 4
  ntypat 1
  typat 4*1
  znucl 13
  xred  0.0 0.0 0.0
        0.5 0.5 0.0
        0.5 0.0 0.5
        0.0 0.5 0.5
  amu 26.98

# 6-Definition of special K-points:
# ---------------------------------
  kptopt 0
  nkpt 1
  kpt 0. 0. 0.
  wtk  1.0
  istwfk 1

# 7-Symmetries of the lattice:
# ----------------------------
  nsym 1
  chkprim 0

## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r
#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% test_chain = t09.in, t10.in
#%% [files]
#%% files_to_test = 
#%%   t09.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00, fld_options = -easy 
#%% psp_files = Al.gga.uspp.paw
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = S. Mazevet, M. Torrent
#%% keywords = 
#%% description = 
#%% Test to prepare a conductivity calculation (test v5#t10)
#%% Ground state calculation for 4 Al atoms
#%% The number of bands is unrealistic. This test produces files that are inputs for test 10.
#%% It tests the following parts of the code:
#%%   optic_paw, optic_paw_core
#%% Note that, in addition to the psp file, the core wave functions file is needed.
#%%<END TEST_INFO>
