mirror of https://github.com/abinit/abinit.git
79 lines
1.9 KiB
Plaintext
79 lines
1.9 KiB
Plaintext
# Finite electric field calculation of alas at clamped atomic positions
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# (after M. Veithen, 04.5.2005)
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# 4 June 2014 Electric field with PAW and forces
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optforces 1
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optstress 1
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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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xred 0.00 0.00 0.00
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0.25 0.25 0.25
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#Definition of the SCF procedure
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#*******************************
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toldfe 1.0d-22 # 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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nband 4
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nbdbuf 0
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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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kptopt 1
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symmorphi 0
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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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# polarization, stresses, and forces converge slowly
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# with berryphase calculations
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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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ndtset 2
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berryopt1 -1 rfdir 1 1 1
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berryopt2 4 efield2 0.0001 0.0000 0.0000 getwfk2 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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#%% tsv7_70.abo, tolnlines = 7, tolabs = 2.0E-6, tolrel = 3.0E-3, fld_options = -medium
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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 forces in finite electric fields
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#%% (contributed by J. Zwanziger, adapted from efield tutorial.)
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#%% Cannot be executed with more than 1 MPI node.
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#%%<END TEST_INFO>
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