mirror of https://github.com/abinit/abinit.git
49 lines
1.9 KiB
Plaintext
49 lines
1.9 KiB
Plaintext
!This is the continuing calculation of t67 in anaddb
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!for GaAs in hypothetical wurzite (hexagonal) structure
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!the flags
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dieflag 4
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elaflag 4 !the flag for the elastic constant
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piezoflag 7
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instrflag 1 !the flag for the internal strain tensor
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! Wavevector list number 1
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nph1l 1 !number of phonons in list 1
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qph1l 0.0 0.0 0.0 1.0 !the Gamma point
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! Wave vector list no. 2
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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 ! why here the normalization factor is 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 = t67o_DS3_DDB
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#%% test_chain = t67.abi, t68.abi
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#%% [files]
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#%% files_to_test =
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#%% t68.abo, tolnlines = 2, tolabs = 5.637e-05, tolrel = 1.001e+00, fld_options = -easy
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#%% [paral_info]
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#%% max_nprocs = 4
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#%% [extra_info]
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#%% authors = X. Wu
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#%% keywords =
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#%% description =
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#%% This is the anaddb calculation for the case #67 ,which uses DDB file
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#%% generated by previous calculation. In this run, several tensors under
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#%% different boundary conditions are computed. They are respectly: relaxed ion
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#%% dielectric tensor, free-stress dielectric tensor; relaxed ion elastic
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#%% (and compliance) tensors under fixed-electric and under fixed-
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#%% displacement field boundary conditions; internal strain tensors (
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#%% force response and displacement response); relaxed ion piezoelectric
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#%% tensors of several different definations (e, d, g, h tensors).
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#%% Please refer to doc/theory/vanderbilt-anaddb-notes.pdf for details.
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#%% In the previous version, only relaxed(clamped) ion dielectric, piezoelectric,
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#%% elastic tensors and internal strain tensors were computed. In this new version,
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#%% piezoelectric (d, g, h tensors), free-stress dielectric tensor, elastic
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#%% tensors at fixed displacement filed and elastic tensor with stress correction
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#%% are the new abilities of anaddb.
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#%% topics = Elastic
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#%%<END TEST_INFO>
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