# ----------------------------------------
# -          Input file for abinit       -
# -                                      -
# -         Alu fcc                      -
# ----------------------------------------
 
# 2-Options for output:
# ---------------------
  enunit 2
  prtvol 0
  pawovlp -1
  nctime 1
lotf_nitex 10
lotf_nneigx 40
lotf_version 2
lotf_classic 5

# 3-Parameters governing the convergence:
# ---------------------------------------
  ecut 3.
  pawecutdg 50.
  nband 200
  nstep 2
  toldfe 1.d-7
  paral_kgb 1
  npband 2
  npfft 2
# 4-Options for the choice of calculation:
# ----------------------------------------

  occopt 3
  tsmear 0.00950078

  optcell 0
  wfoptalg 4 nloc_mem 1  intxc 0
  fftalg 401 # Although this is the default, do not remove this line. See KNOWN_PROBLEM 802.1
  istwfk 1
  iomode 0


# 5-Definition of the unit cell:
# ------------------------------


  acell 3*15.7060
  rprim 1.0 0.0 0.0
        0.0 1.0 0.0
        0.0 0.0 1.0
  natom 8
  ntypat 1 
  typat 8*1  
  znucl 79
   xred 
  0.3070447742938996  0.1938875168561936  0.0812259241938591  
  0.0687792748212814  0.1905390173196793  0.3155454397201538  
  0.0510356836020946  0.9307171702384948  0.0786835923790932  
  0.0550798662006855  0.9343025088310241  0.5588538646697998  
  0.3072914183139801  0.6810553669929504  0.0852320715785027  
  0.3054374158382416  0.4422008693218232  0.3283773362636567  
  0.0591338612139225  0.4367150068283081  0.0646553412079811  
  0.0729252994060516  0.7043191790580749  0.8204531669616699  
    


  amu 196.96655

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

    ngkpt 1  1  1
    kptopt 1
    kptnrm 1
#    nshiftk 1
#    shiftk 0.0 0.0 0.0
#    shiftk 0.5 0.5 0.5
#         0.5 0.0 0.0
#          0.0 0.5 0.0
#          0.0 0.0 0.5

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

#8- Molecular Dynamics
#-----------------------------

ionmov 12 
dtion 100
ntime 2
mdtemp 3600 3600

 pp_dirpath "$ABI_PSPDIR"
 pseudos "Au.lda.atompaw"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% [paral_info]
#%% nprocs_to_test = 4
#%% max_nprocs = 4
#%% [NCPU_4]
#%% files_to_test = t41_MPI4.out, tolnlines=   10,   tolabs=  1.0e-4,      tolrel= 5.0e-5, fld_options= -medium
#%% [extra_info]
#%% keywords = PAW 
#%% authors = M. Mancini, S. Mazevet
#%% description = 
#%%   Gold, 8 atom supercell, with PAW.
#%%   Test lotf_nitex, lotf_classic, lotf_version, lotf_nneigx.
#%%   These variables, concerning LOTF method, are taken into account only if the
#%%   enable_lotf="yes" is used in configuration.
#%%<END TEST_INFO>