mirror of https://github.com/abinit/abinit.git
36 lines
950 B
Plaintext
36 lines
950 B
Plaintext
# General informations
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# ********************
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rfmeth 1
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enunit 0
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eivec 1
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chneut 2
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selectz 0
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# Structural relaxation at fixed polarization
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# *******************************************
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polflag 1
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relaxat 1
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relaxstr 1
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targetpol -1.4 -1.4 -1.4
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = anaddb
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#%% input_ddb = t76.ddb.out
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#%% test_chain = t75.abi, t76.abi, t77.abi
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#%% [files]
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#%% files_to_test =
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#%% t77.abo, tolnlines = 0, tolabs = 6.010e-08, tolrel = 1.000e-02, 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 = M. Veithen
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#%% keywords =
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#%% description =
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#%% AlAs, zinc-blende structure. (Test of Na Sai's technique)
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#%% To impose a polarization on AlAs:
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#%% compute new values of the cell parameters and atomic positions.
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#%% (in practical calculations, these operations must be repeated until convergence is reached)
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#%% topics = ConstrainedPol
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#%%<END TEST_INFO>
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