mirror of https://github.com/abinit/abinit.git
56 lines
1.2 KiB
Plaintext
56 lines
1.2 KiB
Plaintext
# Test cutoff of IFCs with nsphere - 1.
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ifcflag 1
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ngqpt 11 7 7
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nsphere -1
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dipdip 1
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asr 2
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# make thermally occupied supercell of size 2x2x2
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thermal_supercell 2 0 0 0 2 0 0 0 2
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#prtdos 2
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#ng2qpt 40 40 40
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prtphbands 2
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nqpath 0
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ndivsm 20
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qpath
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0. 0. 0.
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0.5 0. 0.
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0.5 0.5 0.
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0. 0.5 0.
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0. 0. 0.
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0. 0. 0.5
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0.5 0. 0.5
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0.5 0.5 0.5
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0. 0.5 0.5
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0. 0. 0.5
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0. 0.5 0.
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0. 0.5 0.5
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0.5 0. 0.5
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0.5 0. 0.
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0.5 0.5 0.
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0.5 0.5 0.5
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = anaddb
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#%% input_ddb = t46_Ca2Br4_q11117_DDB
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#%% [shell]
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#%% pre_commands =
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#%% iw_cp t46_Ca2Br4_q11117_DDB t46_Ca2Br4_q11117_DDB;
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#%% [files]
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#%% files_to_test =
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#%% t46.abo, tolnlines = 0, tolabs = 0.01, tolrel = 1.0e-2;
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#%% [paral_info]
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#%% max_nprocs = 8
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#%% [extra_info]
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#%% authors = M. Giantomassi
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#%% keywords =
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#%% description =
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#%% Test cutoff of IFCs with nsphere - 1. The vibrational spectrum obtained without cutoff
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#%% shows instabilities around Gamma and unphysical oscillation due to the long-range behavior.
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#%% A cutoff is needed in order to recover the linear dispersion of the acoustic modes and
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#%% nsphere -1 gives the first value of nsphere that does not lead to vibrational instabilites.
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#%%<END TEST_INFO>
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