mirror of https://github.com/abinit/abinit.git
55 lines
2.1 KiB
Plaintext
55 lines
2.1 KiB
Plaintext
!Input file for the anaddb code. Analysis of the BaTiO3 DDB
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!Flags
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dieflag 2 ! 2=> electronic dielectric tensor only
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ifcflag 1 ! Interatomic force constant flag
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!Interatomic force constant info
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dipdip 1 ! Dipole-dipole interaction treatment
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ifcana 1 ! Analysis of the IFCs
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ifcout 21 ! Number of IFC's written in the output, per atom
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natifc 2 ! Number of atoms in the cell for which ifc's are analysed
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atifc 2 3 ! List of atoms
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!Wavevector grid number 1 (coarse grid, from DDB)
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brav 1 ! 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 3*0.0
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!Wavevector list number 1 (Reduced coordinates and normalization factor)
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nph1l 7 ! number of phonons in list 1
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qph1l 0.0 0.0 0.0 1.0 ! (G point)
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0.5 0.0 0.0 1.0 ! (X point)
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0.0 0.5 0.5 1.0 ! (M point)
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0.5 0.5 0.5 1.0 ! (R point)
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0.125 0.125 0.125 1.0 ! (1/4 along the Gamma-R line)
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0.25 0.25 0.25 1.0 ! (1/2 along the Gamma-R line)
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0.375 0.375 0.375 1.0 ! (3/4 along the Gamma-R line)
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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 0.0 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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#%% input_ddb = t18.ddb.in
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#%% test_chain = t18.abi, t19.abi, t20.abi, t21.abi
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#%% [files]
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#%% files_to_test =
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#%% t19.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
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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 = Unknown
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#%% description =
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#%% Analyze a DDB for BaTiO3, same as test18, but IFCs are
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#%% obtained from a 2x2x2 non-shifted grid (referred to as M1
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#%% in the above-mentioned paper by Ghosez et al).
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#%% At q(1/8 1/8 1/8), the lowest frequency is i 178.8 cm-1 .
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#%% topics = Phonons, PhononBands
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#%%<END TEST_INFO>
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