#################################################################
# Input file for the positron tutorial                          #
#    Positron lifetime calculation within PAW                   #
#                                                               #
#              Si monovacancy, "conventional" scheme            #
#################################################################

# 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 1.0 1.0
            1.0 0.0 1.0
            1.0 1.0 0.0
    chkprim 0
    natom  15
    ntypat  1
    typat 15*1
    znucl 14
    xred  
          0.0   0.0   0.0
          0.0   0.0   0.5
          0.0   0.5   0.0
          0.5   0.0   0.0
          0.0   0.5   0.5
          0.5   0.0   0.5
          0.5   0.5   0.0
          0.5   0.5   0.5

          0.125 0.125 0.125
          0.125 0.125 0.625
          0.125 0.625 0.125
          0.625 0.125 0.125
          0.125 0.625 0.625
          0.625 0.125 0.625
          0.625 0.625 0.125
!          0.625 0.625 0.625 ! We remove one Si atom

  ! K-points and occupations
    kptopt 1
    ngkpt 2 2 2 
    nshiftk 1
    shiftk 0.0 0.0 0.0
    occopt 1
    nband 36

    posocc2 1.0  ! 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_2.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 = Second step of the tutorial on electron-positron annihilation
#%%<END TEST_INFO>