mirror of https://github.com/abinit/abinit.git
84 lines
3.4 KiB
Plaintext
84 lines
3.4 KiB
Plaintext
!Input file for the anaddb code. Analysis of the ZrO2 DDB
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!Flags
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dieflag 1 ! Frequency-dependent Dielectric tensor flag
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ifcflag 1 ! Interatomic force constant flag
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ifcout 0
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! eivec 3 ! Output eigenvectors in lwf-formatted file
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!Effective charges
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chneut 2 ! Charge neutrality requirement for effective charges.
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! 2=> imposed with weights proportional to screening)
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!Interatomic force constant info
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dipdip 1 ! Dipole-dipole interaction treatment
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!Wavevector grid number 1 (coarse grid, from DDB)
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brav 2 ! Bravais Lattice : 1-S.C., 2-F.C., 3-B.C., 4-Hex.)
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ngqpt 2 2 2 ! Monkhorst-Pack indices
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nqshft 1 ! number of q-points in repeated basic q-cell
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q1shft 0.0 0.0 0.0
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!Wavevector list number 1 (Reduced coordinates and normalization factor)
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nph1l 13 ! number of phonons in list 1
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qph1l 0.00 0.00 0.00 1.0
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0.05 0.00 0.05 1.0
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0.10 0.00 0.10 1.0
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0.15 0.00 0.15 1.0
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0.20 0.00 0.20 1.0
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0.25 0.00 0.25 1.0
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0.30 0.00 0.30 1.0
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0.35 0.00 0.35 1.0
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0.40 0.00 0.40 1.0
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0.45 0.00 0.45 1.0
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0.50 0.00 0.50 1.0
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0.00 0.00 0.50 1.0
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0.50 0.50 0.50 1.0
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!Wavevector list number 2 (Gamma point only, with limiting direction
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! in cartesian coordinates. )
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nph2l 1 ! number of phonons in list 2
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qph2l 1.0 0.0 1.0 0.0
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = anaddb
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#%% [files]
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#%% files_to_test =
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#%% t22.abo, tolnlines = 3, tolabs = 4.0e-10, tolrel = 1.1e+00
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#%% extra_inputs = t22.ddb.in.gz
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#%% [paral_info]
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#%% max_nprocs = 4
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#%% [extra_info]
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#%% keywords =
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#%% authors = F. Detraux
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#%% description =
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#%% Analyze a DDB for ZrO2, containing only the dynamical
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#%% matrices at Gamma, X and L.
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#%% Generate the IFC using a rough sampling, based on Gamma and X
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#%% only, then produces the phonon band structure along Gamma-X,
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#%% as well as in L.
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#%% The degeneracies can be compared with those of
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#%% Detraux et al, Phys. Rev. Lett. 81, 3297 (1998).
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#%% The errors produced with this sampling are still large, as can be
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#%% judged from the comparison at L. The frequencies (in cm-1) from the DDB are
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#%% 128.8 (2-deg), 271.4, 413.7 (2-deg), 518.2, 521.8 (2-deg), 598.1 ;
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#%% while from the IFCs, using the interpolation, they are
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#%% 152.5 (2-deg), 290.8, 429.6 (2-deg), 434.6 (2-deg), 551.9, 576.0 .
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#%% The same DDB allows to generate a slightly better sampling, by using
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#%% nqshft=2 and two shifts (0.0 0.0 0.0) and (0.5 0.5 0.5).
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#%% In this case, the L point is used for the interpolation. The comparison
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#%% can be done at the level of the mid-point between Gamma and X :
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#%% from the GX grid, one gets
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#%% 107.0 (2-deg), 260.3, 295.5 (2-deg), 394.3, 577.0 (2-deg), 682.1 ;
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#%% from the GXL grid, one gets
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#%% 106.3 (2-deg), 262.6, 302.7 (2-deg), 403.8, 582.5 (2-deg), 684.2 ;
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#%% while directly from the ABINIT code, one gets
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#%% 106.3 (2-deg), 270.0, 277.9 (2-deg), 443.2, 581.6 (2-deg), 681.6 .
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#%% This is not yet satisfactory.
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#%% More points are needed for better results, the next interesting grid
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#%% being obtained by changing ngqpt from 2 2 2 to 4 4 4 in the t22.in file.
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#%% Two additional dynamical matrices are then needed.
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#%% topics = PhononBands
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#%%<END TEST_INFO>
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