mirror of https://github.com/abinit/abinit.git
73 lines
2.2 KiB
Plaintext
73 lines
2.2 KiB
Plaintext
#################################################################
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# Automatic test for ABINIT: #
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# Electron positron Doppler broadening calculation #
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# within PAW #
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# #
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# Al, 4 atoms in the box M.T. Sept. 2014 #
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#################################################################
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positron -10 ! Electron/positron GS calculation
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! within self-consistent 2-component DFT
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posdoppler 1 ! Activation of Doppler broadening calculation
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! Choose one of the electron-positron correlation functionals
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ixcpositron 11
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# Common input parameters
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! Unit cell
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acell 3*4.05 angstrom
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rprim 1.0 0.0 0.0
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0.0 1.0 0.0
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0.0 0.0 1.0
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ntypat 1 natom 4 typat 4*1
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znucl 13
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xred 0.0 0.0 0.0
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0.5 0.5 0.0
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0.5 0.0 0.5
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0.0 0.5 0.5
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chkprim 0
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! K-points and occupations
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kptopt 1
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ngkpt 4 4 4
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occopt 7
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nband 15
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posocc 1.0 ! Occupation number for the positron (to be set <1 for bulk calculation with a small cell).
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! Convergence parameters
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ecut 8. pawecutdg 15.
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nstep 50 tolvrs 1.d-10
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! 2-component DFT parameters
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postoldfe 1.d-6
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posnstep 4
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! Miscelaneous
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prtwf 0 prteig 0 ! To save disk space
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optforces 0 optstress 0 ! Not relevant here
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pp_dirpath "$ABI_PSPDIR"
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pseudos "Al.gga.uspp.paw"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% [files]
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#%% files_to_test =
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#%% t35.abo, tolnlines = 12, tolabs = 1.7e-2, tolrel = 1.0, fld_options = -easy
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##%% t35o_DOPPLER, tolnlines = 0, tolabs = 0., tolrel = 0., fld_options = -easy
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#%% [paral_info]
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#%% max_nprocs = 4
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#%% [extra_info]
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#%% authors = M. Torrent
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#%% keywords = PAW, positron
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#%% description =
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#%% Test of the computation of the electron-positron Doppler broadening
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#%% (using the two-component DFT) within PAW.
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#%% A cubic box with 4 Al atoms at experimental volume.
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#%% Low cut-offs, few k-points.
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#%% Computes the positron lifetime and well as the electron-positron
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#%% pairs momentum distributions, after the SCF iterations.
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#%% topics = positron
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#%%<END TEST_INFO>
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