#################################################################
# Input file for the positron tutorial                          #
#    Positron lifetime calculation within PAW                   #
#                                                               #
#              Si, 2 atoms in the box                           #
#################################################################

# Datasets definition
  ndtset 2

  positron1  0      ! Dataset 1 is a simple electronic GS calculation

  positron2  1      ! Dataset 2 is a positronic GS calculation
  getden2    1      !   in presence of the previous electronic density
  kptopt2    0      !   Use only k=gamma point

  ixcpositron2  1   ! We are using the Boronski and Nieminen parametrization

# Common input parameters
  ! Unit cell
    acell   3*5.43 angstrom
    rprim   0.0 0.5 0.5
            0.5 0.0 0.5
            0.5 0.5 0.0

    natom  2
    ntypat  1
    typat 2*1
    znucl 14
    xred  0.0   0.0   0.0
          0.25 0.25 0.25

  ! K-points and occupations
    kptopt 1
    ngkpt 4 4 4 
    nshiftk 1
    shiftk 0.0 0.0 0.0
    occopt 1
    nband 6

    posocc2 1  ! Occupation number for the positron (should be set <1 for bulk calculation with a small cell).
               ! Here the zero positron density limit is used, so results do not depend on posocc.

  ! Convergence parameters
    ecut 8. pawecutdg 15.
    iscf 17
    nstep 50 tolvrs 1.d-8

!   Miscelaneous
    prtwf 0 prteig 0           ! To save disk space
    optforces 0 optstress 0    ! Not relevant here

 pp_dirpath "$ABI_PSPDIR"
 pseudos "Si.LDA-PW-paw.abinit"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test =
#%%   tpositron_1.out, tolnlines=  0, tolabs= 0.0, tolrel= 0.0, fld_options= -easy
#%% [paral_info]
#%% max_nprocs = 10
#%% [extra_info]
#%% authors = J. Wiktor
#%% keywords = POSITRON,PAW
#%% description = First step of the tutorial on electron-positron annihilation
#%%<END TEST_INFO>