mirror of https://github.com/abinit/abinit.git
51 lines
1.5 KiB
Plaintext
51 lines
1.5 KiB
Plaintext
!Input file for the anaddb code. Analysis of the SiO2 DDB
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!Flags
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ifcflag 1 ! Interatomic force constant flag
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ifcout 0
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!Wavevector grid number 1 (coarse grid, from DDB)
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brav 2 ! Bravais Lattice : 1-S.C., 2-F.C., 3-B.C., 4-Hex.)
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ngqpt 6 6 6 ! Monkhorst-Pack indices
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nqshft 1 ! number of q-points in repeated basic q-cell
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q1shft 3*0.0
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!Interatomic force constant info
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dipdip 1 ! Dipole-dipole interaction treatment
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!Phonon band structure output for band2eps - See note near end for
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! dealing with gamma LO-TO splitting issue.
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eivec 4
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!Wavevector list number 1 (Reduced coordinates and normalization factor)
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nph1l 5 ! number of phonons in list 1
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qph1l 0.0000 0.0000 0.0000 1.0 !(gamma point)
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0.3750 0.3750 0.7500 1.0 !(K point)
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0.5000 0.5000 1.0000 1.0 !(X point)
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0.5000 0.5000 0.5000 1.0 !(L point)
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0.5000 0.2500 0.7500 1.0 !(W point)
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!Wavevector list number 2 (Cartesian directions for non-analytic gamma phonons)
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nph2l 1 ! number of directions in list 2
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qph2l 1.0 0.0 0.0 0.0
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = anaddb
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#%% [files]
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#%% files_to_test =
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#%% t70.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0
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#%% extra_inputs = t70.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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#%% authors = Unknown
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#%% keywords =
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#%% description =
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#%% VN in FCC. Phonon analysis using ANADDB.
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#%%<END TEST_INFO>
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