#################################################################
# Input file for the positron tutorial                          #
#    Positron lifetime calculation within PAW                   #
#                                                               #
#              Si monovacancy, self-consistent scheme           #
#################################################################

# Self-consistent positron lifetime calculation

  positron  -10     ! We perform automatic calculation of electrons and positron densities in the two-component DFT context
  postoldfe  1d-5   ! We will repeat the electon and positron steps until the energy difference is lower than 1d-5
  posnstep   20     ! Maximum number of electon and positron steps

  ixcpositron  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

    posocc 1.0  ! Occupation number for the positron (we have one positron in the cell).

  ! Convergence parameters
    ecut 8. pawecutdg 15.
    iscf 17
    nstep 500  ! We increase nstep
    toldfe 1.d-8

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

## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r
#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test =
#%%   tpositron_3.out, tolnlines= 27, tolabs= 8.0e-4, tolrel= 3.0e-1, fld_options= -easy
#%% psp_files = Si.LDA-PW-paw.abinit
#%% [paral_info]
#%% max_nprocs = 10
#%% [extra_info]
#%% authors = J. Wiktor
#%% keywords = POSITRON,PAW
#%% description = Third step of the tutorial on electron-positron annihilation
#%%<END TEST_INFO>
