# ==================================================
# ABINIT automatic test:                           #
#  Test the extrapolation of wave functions from   #
#  one strucutral relaxation (time) step to        #
#  another: extrapwf=1                             #
# WARNING: this feature is stil experimental and   #
#          probably buggy.                         #
#                                                  #
# Two aluminum atoms in a fcc box.                 #
#                                                  #
#                                   M.T. oct. 2014 #
# ==================================================

!The tested keyword
 extrapwf 1               ! Extrapolation of WF required
 densfor_pred 6                 ! This is required

!Structural relaxation
 optcell 0 ionmov 3       ! Move only ions
 ntime 10                 ! Max. number of relaxation steps

!K-points and occupations
 kptopt 1 ngkpt 2 2 2     ! Monkhosrt pack 2x2x2
 occopt 7 tsmear 0.001    ! Processed as metallic
 chksymbreak 0 nsym 0     ! Allow all symetries; don't check them

!Self-consistent cycle for the electronic relaxation
 toldfe 1.0d-10           ! Stopping criterium
 nstep 20                 ! Max. number of SCF cycles
 diemac 12.               ! Precondionning of SCF cycle

!Plane-wave basis
 ecut 10.                 ! PW cut-off for WF
 pawecutdg 12.            ! PW cut-off for densities

!Unit cell
 acell 3*10.366           ! Size of the cell
 rprim 0.0 0.5 0.5        ! FCC unit cell vectors
       0.5 0.0 0.5
       0.5 0.5 0.0
 natom 2                  ! Two atoms
 ntypat 1 typat 1 1       ! Types of atoms
 xred 0.0  0.0  0.0       ! Atomic positions
      0.19 0.22 0.4       ! This atom has been displaced
 znucl 14                 ! Atomic charge (silicon)
 nband 12                 ! Number of bands


 pp_dirpath "$ABI_PSPDIR"
 pseudos "si_ps.736.lda"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test =
#%%   t09.out, tolnlines = 10, tolabs = 6.0e-08, tolrel = 3.0e-02, fld_options = -medium
#%% [paral_info]
#%% max_nprocs = 2
#%% [extra_info]
#%% keywords = PAW
#%% authors = M. Torrent
#%% description =
#%%   Test the extrapolation of then wave functions from
#%%   one structural relaxation (time) step to the other:
#%%   extrapwf=1
#%%   WARNING: this feature is stil experimental and probably buggy.
#%%   Si, Bulk, 2 atoms
#%%<END TEST_INFO>