#################################################################
# Automatic test for ABINIT:                                    #
#    Electron positron Doppler broadening calculation           #
#    within PAW                                                 #
#                                                               #
#              Al, 4 atoms in the box          M.T. Sept. 2014 #
#################################################################

  positron -10  ! Electron/positron GS calculation
                ! within self-consistent 2-component DFT
  posdoppler 1  ! Activation of Doppler broadening calculation

  ! Choose one of the electron-positron correlation functionals
  ixcpositron 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 1.d-10

!   2-component DFT parameters
    postoldfe 1.d-6
    posnstep  4

!   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 = 
#%%   t35.out,      tolnlines = 12, tolabs = 1.7e-2, tolrel = 1.0, fld_options = -easy
##%%   t35o_DOPPLER, tolnlines = 0, tolabs = 0., tolrel = 0., fld_options = -easy
#%% [paral_info]
#%% max_nprocs = 4
#%% [extra_info]
#%% authors = M. Torrent
#%% keywords = PAW, positron
#%% description = 
#%%   Test of the computation of the electron-positron Doppler broadening
#%%   (using the two-component DFT) within PAW.
#%%   A cubic box with 4 Al atoms at experimental volume.
#%%   Low cut-offs, few k-points.
#%%   Computes the positron lifetime and well as the electron-positron
#%%   pairs momentum distributions, after the SCF iterations.
#%% topics = positron
#%%<END TEST_INFO>