mirror of https://github.com/abinit/abinit.git
45 lines
1.6 KiB
Plaintext
45 lines
1.6 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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!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 ! (Gamma 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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#%% 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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#%% t18.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
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#%% extra_inputs = t18.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 = Unknown
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#%% description =
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#%% Analyze a DDB for BaTiO3 (see also tests 19 and 20). Here,
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#%% no use of IFCs is done. Phonon frequencies at the
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#%% Gamma, X, M, R and along the Gamma-R line are obtained
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#%% directly from the DDB. They are to be compared
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#%% with the data in the TABLE II of Ghosez et al, Ferroelectrics,
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#%% 206-207, 205 (1998), as well as FIGURE I.
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#%% At q(1/8 1/8 1/8), the lowest frequency is i 136.7 cm-1 .
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#%% topics = Phonons
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#%%<END TEST_INFO>
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