mirror of https://github.com/abinit/abinit.git
109 lines
4.0 KiB
Plaintext
109 lines
4.0 KiB
Plaintext
#################################################################
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# Automatic test for ABINIT: #
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# Positron lifetime calculation within PAW #
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# #
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# Al, 4 atoms in the box M.T. Aug. 2009 #
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#################################################################
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# Datasets definition
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ndtset 6
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positron1 0 ! Dataset 1 is a simple electronic GS calculation
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positron2 1 ! Dataset 2 is a positronic GS calculation
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getden2 1 ! in presence of the previous electronic density
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kptopt2 0 ! Use only k=gamma point
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positron3 2 ! Dataset 3 is an electronic GS calculation
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getden3 2 ! in presence of the previous positronic density
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positron4 -1 ! Dataset 4 is an electronic/positronic GS calculation
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! without storage of the wave-functions
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positron5 -10 ! Datasets 5 is an electronic/positronic GS calculation
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! with storage of the wave-functions
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! stopping when convergence on total energy is reached
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positron6 -10 ! Datasets 5 is an electronic/positronic GS calculation
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postoldff6 1.5e-3 ! with storage of the wave-functions
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optforces6 1 ! stopping when convergence on max. force is reached
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xred6 0.0 0.0 0.0
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0.51 0.5 0.0 ! This atom is moved in order to have forces acting on it
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0.5 0.0 0.5
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0.0 0.5 0.5
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! For testing purpose, several electron-positron correlations are used
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ixcpositron2 2 ixcpositron3 2
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ixcpositron4 11 ixcpositron5 11
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ixcpositron6 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 2.d-10
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postoldfe 1.d-6 ! Only used for automatic electron-positron
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posnstep 4 ! calculations (datasets 4 and 5)
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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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#%% t07.abo, tolnlines = 27, tolabs = 3.000e-01, tolrel = 1.100e+00, 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 positron lifetime
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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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#%% Datasets 2 to 3 use ixcpositron=2
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#%% i.e. LDA electron-positron correlation provided by Puska,
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#%% Seitsonen, and Nieminen (PRB 52, 10947).
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#%% Datasets 4 to 5 use ixcpositron=11
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#%% i.e. LDA zero positron density limit parametrized by Arponen
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#%% and Pajanne and fitted by Sterne and Kaiser (PRB 43, 13892).
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#%% Dataset 1 performs a simple electronic GS calculation and store the density.
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#%% Dataset 2 performs a positronic GS calculation in presence of
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#%% the electronic density computed by dataset 1 (positron=1).
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#%% Dataset 3 performs an electronic GS calculation in presence of
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#%% the positronic density computed by dataset 2 (positron=2).
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#%% Dataset 4 performs an automatic electronic/positronic GS calculation
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#%% without storage of the wave-functions (positron=-1).
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#%% Dataset 5 performs an automatic electronic/positronic GS calculation
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#%% with storage of the wave-functions (positron=-10).
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#%% Each dataset computes the positron lifetime and annihilation rate
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#%% after the SCF iterations.
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#%% topics = positron
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#%%<END TEST_INFO>
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