#################################################################
# Automatic test for ABINIT:                                    #
#    Positron lifetime calculation within PAW                   #
#                                                               #
#              Al, 4 atoms in the box            M.T. Aug. 2009 #
#################################################################

# Datasets definition
  ndtset 6

  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

  positron3  2      ! Dataset 3 is an electronic GS calculation
  getden3    2      !   in presence of the previous positronic density

  positron4 -1      ! Dataset 4 is an electronic/positronic GS calculation
                    !   without storage of the wave-functions

  positron5 -10     ! Datasets 5 is an electronic/positronic GS calculation
                    !   with storage of the wave-functions
                    !   stopping when convergence on total energy is reached

  positron6 -10     ! Datasets 5 is an electronic/positronic GS calculation
  postoldff6 1.5e-3 !   with storage of the wave-functions
  optforces6 1      !   stopping when convergence on max. force is reached
  xred6 0.0  0.0 0.0
        0.51 0.5 0.0 ! This atom is moved in order to have forces acting on it
        0.5  0.0 0.5
        0.0  0.5 0.5

  ! For testing purpose, several electron-positron correlations are used
    ixcpositron2  2 ixcpositron3  2
    ixcpositron4 11 ixcpositron5 11
    ixcpositron6 11

# Common input parameters
  ! Unit cell
    acell 3*4.05 angstrom
    rprim 1.0 0.0 0.0
          0.0 1.0 0.0
          0.0 0.0 1.0
    ntypat 1  natom 4  typat 4*1
    znucl 13
    xred 0.0 0.0 0.0
         0.5 0.5 0.0
         0.5 0.0 0.5
         0.0 0.5 0.5
    chkprim 0

  ! K-points and occupations
    kptopt 1
    ngkpt 4 4 4
    occopt 7
    nband 15
    posocc 1.0  ! Occupation number for the positron (to be set <1 for bulk calculation with a small cell).

  ! Convergence parameters
    ecut 8. pawecutdg 15.
    nstep 50 tolvrs 2.d-10
    postoldfe 1.d-6  !  Only used for automatic electron-positron
    posnstep  4    !  calculations (datasets 4 and 5)

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

 pp_dirpath "$ABI_PSPDIR"
 pseudos "Al.gga.uspp.paw"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t07.out, tolnlines = 27, tolabs = 3.000e-01, tolrel = 1.100e+00, fld_options = -easy
#%% [paral_info]
#%% max_nprocs = 4
#%% [extra_info]
#%% authors = M. Torrent
#%% keywords = PAW, positron
#%% description = 
#%%   Test of the computation of the positron lifetime
#%%   (using the two-component DFT) within PAW.
#%%   A cubic box with 4 Al atoms at experimental volume.
#%%   Low cut-offs, few k-points.
#%%   Datasets 2 to 3 use ixcpositron=2
#%%   i.e. LDA electron-positron correlation provided by Puska,
#%%   Seitsonen, and Nieminen (PRB 52, 10947).
#%%   Datasets 4 to 5 use ixcpositron=11
#%%   i.e. LDA zero positron density limit parametrized by Arponen
#%%   and Pajanne and fitted by Sterne and Kaiser (PRB 43, 13892).
#%%   Dataset 1 performs a simple electronic GS calculation and store the density.
#%%   Dataset 2 performs a positronic GS calculation in presence of
#%%   the electronic density computed by dataset 1 (positron=1).
#%%   Dataset 3 performs an electronic GS calculation in presence of
#%%   the positronic density computed by dataset 2 (positron=2).
#%%   Dataset 4 performs an automatic electronic/positronic GS calculation
#%%   without storage of the wave-functions (positron=-1).
#%%   Dataset 5 performs an automatic electronic/positronic GS calculation
#%%   with storage of the wave-functions (positron=-10).
#%%   Each dataset computes the positron lifetime and annihilation rate
#%%   after the SCF iterations.
#%% topics = positron
#%%<END TEST_INFO>