mirror of https://github.com/abinit/abinit.git
109 lines
4.6 KiB
Plaintext
109 lines
4.6 KiB
Plaintext
# Finite electric field calculation of AlP at clamped atomic positions
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#
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# Here the polarization of the cell is computed as a function of increasing
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# external homogeneous electric field.
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# berryopt 4 is used to trigger the finite field calculation, while
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# the efield variable sets the strength (in atomic units) and direction
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# of the field
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# we can run many (11) fields, or just 3, to make a quick run.
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# ndtset 11
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ndtset 3
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jdtset 11
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21 # 22 23 24 25 # The additional 8 values of the field have been suppressed to save CPU time
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31 # 32 33 34 35
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# the initial run is at zero field and uses berryopt -1
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berryopt11 -1
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# runs with finite field use berryopt 4, efield, and
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# must read in the wavefunctions of the previous run with smaller field
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# if variables tagged by numbers like 22, 23, 24, 25 are defined but
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# not called by jdtset (above), they will be quietly ignored. This
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# feature gives a lot of flexibility in an input file.
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berryopt21 4 efield21 0.0001 0.0001 0.0001 getwfk21 11
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berryopt22 4 efield22 0.0002 0.0002 0.0002 getwfk22 21
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berryopt23 4 efield23 0.0003 0.0003 0.0003 getwfk23 22
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berryopt24 4 efield24 0.0004 0.0004 0.0004 getwfk24 23
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berryopt25 4 efield25 0.0005 0.0005 0.0005 getwfk25 24
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berryopt31 4 efield31 -0.0001 -0.0001 -0.0001 getwfk31 11
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berryopt32 4 efield32 -0.0002 -0.0002 -0.0002 getwfk32 31
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berryopt33 4 efield33 -0.0003 -0.0003 -0.0003 getwfk33 32
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berryopt34 4 efield34 -0.0004 -0.0004 -0.0004 getwfk34 33
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berryopt35 4 efield35 -0.0005 -0.0005 -0.0005 getwfk35 34
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#Definition of the unit cell
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acell 3*7.2728565836E+00
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rprim
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0.0000000000E+00 7.0710678119E-01 7.0710678119E-01
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7.0710678119E-01 0.0000000000E+00 7.0710678119E-01
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7.0710678119E-01 7.0710678119E-01 0.0000000000E+00
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#Definition of the atom types and pseudopotentials
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ntypat 2 # two types of atoms
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znucl 15 13 # the atom types are Phosphorous and Aluminum
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# the following norm-conserving pseudopotentials are stored in the abinit distribution, but are freely
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# available through www.pseudo-dojo.org
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# this set uses the Perdew-Wang parameterization of LDA for the xc model
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pp_dirpath "$ABI_PSPDIR"
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pseudos "Psdj_nc_sr_04_pw_std_psp8/P.psp8, Psdj_nc_sr_04_pw_std_psp8/Al.psp8"
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#Definition of the atoms
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natom 2 # two atoms in the cell
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typat 1 2 # type 1 is Phosphorous, type 2 is Aluminum (order defined by znucl above and pseudos list)
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nband 4 # nband is restricted here to the number of filled bands only, no empty bands. The theory of
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# the Berrys phase polarization formula assumes filled bands only. Our pseudopotential choice
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# includes 5 valence electrons on P, 3 on Al, for 8 total in the primitive unit cell, hence
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# 4 filled bands.
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#atomic positions, given in units of the cell vectors. Thus as the cell vectors
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#change due to strain the atoms will move as well.
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xred
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1/4 1/4 1/4
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0 0 0
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#Numerical parameters of the calculation : planewave basis set and k point grid
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ecut 5 # this value is very low but is used here to achieve very low calculation times.
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# in a production environment this should be checked carefully for convergence and
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# a more reasonable value is probably around 20
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ecutsm 0.5
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dilatmx 1.05
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ngkpt 6 6 6
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nshiftk 4 # this Monkhorst-Pack shift pattern is used so that the symmetry of the shifted grid
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# is correct. A gamma-centered grid would also have the correct symmetry but would be
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# less efficient.
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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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#Parameters for the SCF procedure
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nstep 7
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toldfe 1.0d-15
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# suppress printing of density and eigenvalues for this tutorial,
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# but we do need the wavefunctions
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prtwf 1
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prtden 0
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prteig 0
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##############################################################
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# This section is used only for regression testing of ABINIT #
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##############################################################
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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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#%% tpolarization_6.abo, tolnlines= 0, tolabs= 1.001e-04, tolrel= 5.000e-04, fld_options = -ridiculous
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#%% [paral_info]
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#%% max_nprocs = 2
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#%% [extra_info]
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#%% authors = J. Zwanziger, M. Veithen
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#%% keywords = NC, DFPT
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#%% description = Finite electric field calculation of AlP at clamped atomic positions
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#%%<END TEST_INFO>
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