################################################################# # Input file for the positron tutorial # # Doppler spectrum calculation within PAW # # # # Si, 2 atoms in the box # ################################################################# positron -10 ! Electron/positron GS calculation ! Automatic electron-positron loop has to be switched on in Doppler calculations ! to have both electron and positron wavefunctions in memory posnstep 2 ! We simulate a delocalized positron, so we only perform two steps of electon-positron calculations. ! It means that the electronic wavefunction is not affected by the positron. posdoppler 1 ! Activation of Doppler broadening calculation ixcpositron 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 ! In Doppler calculation we need to have a uniform ! grid in the momentum space. Symmetries are not used, ! so the full grid needs to be specified. kptopt 0 istwfk *1 nkpt 8 ! This corresponds to a 2x2x2 grid, denser grids may be needed to get converged spectra kpt 0 0 0 0 0 0.5 0 0.5 0 0.5 0 0 0 0.5 0.5 0.5 0 0.5 0.5 0.5 0 0.5 0.5 0.5 occopt 1 nband 6 posocc 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 ## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% tpositron_5.out, tolnlines= 3, tolabs= 2.6e-2, tolrel= 3.8e-2, fld_options= -easy #%% psp_files = Si.LDA-PW-paw.abinit #%% [paral_info] #%% max_nprocs = 10 #%% [extra_info] #%% authors = J. Wiktor #%% keywords = POSITRON,PAW #%% description = Fifth step of the tutorial on electron-positron annihilation #%%