mirror of https://github.com/abinit/abinit.git
50 lines
1.3 KiB
Plaintext
50 lines
1.3 KiB
Plaintext
# ANADDB input for phonon bands and DOS
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ifcflag 1
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ngqpt 6 6 5 # Ab-initio q-mesh
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q1shft 0 0 0
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nqshft 1
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asr 2
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dipdip 1
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dieflag 1
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# Q-mesh for DOSes
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prtdos 2
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ng2qpt 6 6 5
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ndivsm 2
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nqpath 12
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qpath
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0.0 0.0 0.0
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0.5 0.0 0.0
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0.3333333333 0.3333333333 0.0
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0.0 0.0 0.0
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0.0 0.0 0.5
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0.5 0.0 0.5
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0.3333333333 0.3333333333 0.5
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0.0 0.0 0.5
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0.5 0.0 0.5
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0.5 0.0 0.0
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0.3333333333 0.3333333333 0.0
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0.3333333333 0.3333333333 0.5
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = anaddb
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#%% [files]
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#%% extra_inputs = t58.ddb.in.gz
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#%% files_to_test =
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#%% t58.abo, tolnlines = 10, tolabs = 5e-2, tolrel = 0.20;
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#%% t58_PHDOS_msqd, tolnlines=200, tolabs=5.0e-02, tolrel=5.0e-02, fld_options= -ridiculous;
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#%% t58_PHDOS_by_atom, tolnlines=200, tolabs=5.0e-02, tolrel=5.0e-02, fld_options= -ridiculous;
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#%% t58_MSQD_T, tolnlines=200, tolabs=5.0e-02, tolrel=5.0e-02, fld_options= -ridiculous;
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#%% t58_MSQV_T, tolnlines=200, tolabs=5.0e-02, tolrel=5.0e-02, fld_options= -ridiculous;
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#%% [paral_info]
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#%% max_nprocs = 12
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#%% [extra_info]
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#%% authors = M. Giantomassi
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#%% description =
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#%% Calculation of Debye-Waller tensor.
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#%% topics = Phonons
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#%%<END TEST_INFO>
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