mirror of https://github.com/abinit/abinit.git
92 lines
2.2 KiB
Plaintext
92 lines
2.2 KiB
Plaintext
# Finite difference calculation of the Born effective charges of AlAs
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# (after M. Veithen, 04.5.2005)
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#
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#Definition of the different datasets
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#************************************
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ndtset 12
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udtset 4 3
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kptopt1? 3
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kptopt2? 2
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kptopt3? 4
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kptopt4? 1
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symmorphi 0
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xcart?1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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2.6325000000E+00 2.6325000000E+00 2.6325000000E+00
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xcart?2 1.0000000000E-02 0.0000000000E+00 0.0000000000E+00
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2.6325000000E+00 2.6325000000E+00 2.6325000000E+00
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xcart?3 -1.0000000000E-02 0.0000000000E+00 0.0000000000E+00
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2.6325000000E+00 2.6325000000E+00 2.6325000000E+00
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#Definition of the elementary cell
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#*********************************
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acell 3*10.53
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rprim 0.0 0.5 0.5
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0.5 0.0 0.5
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0.5 0.5 0.0
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#Definition of the atoms
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#***********************
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natom 2
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ntypat 2
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znucl 13 33
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typat 1 2
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#Definition of the SCF procedure
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#*******************************
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tolvrs 1.0d-20 # ultratight convergence so all test
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# platforms show same convergence
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# behavior in the 10 allowed steps
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nstep 10
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#Definition of the plane wave basis set
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#**************************************
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ecut 4
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pawecutdg 8
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ecutsm 0.5
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dilatmx 1.05
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ngkpt 2 2 2 # do not expect converged results with such
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# coarse k point mesh!!
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nshiftk 4
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shiftk 0.5 0.5 0.5
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0.5 0.0 0.0
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0.0 0.5 0.0
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0.0 0.0 0.5
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# Berry phase calculation of the polarization
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#********************************************
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nband 4
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nbdbuf 0
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berryopt -1
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rfdir 1 1 1
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pp_dirpath "$ABI_PSPDIR"
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pseudos "al_ps.abinit.paw, as_ps.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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#%% t42.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -easy
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = J. Zwanziger
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#%% keywords = PAW, DFPT
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#%% description =
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#%% PAW Berrys Phase calculation of Born effective charge in AlAs by
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#%% finite differences (contributed by J. Zwanziger, adapted from efield tutorial).
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#%%
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#%% MG: Very problematic in parallel (run get stuck!)
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#%%<END TEST_INFO>
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