mirror of https://github.com/abinit/abinit.git
53 lines
2.0 KiB
Plaintext
53 lines
2.0 KiB
Plaintext
!Input file for the anaddb code. Analysis of the Si DDB
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!Flags
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ifcflag 1 ! Interatomic force constant flag
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! eivec 3 ! Write lwf-formatted file
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!Interatomic force constant info
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dipdip 0 ! Dipole-dipole interaction treatment
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ifcana 0 ! Analysis of the IFCs
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ifcout 0 ! Number of IFC's written in the output, per atom
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nsphere 17 ! Number of atoms included in the cut-off sphere
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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 8 8 8 ! Monkhorst-Pack indices
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nqshft 1 ! number of q-points in repeated basic q-cell
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q1shft 0.5 0.5 0.5
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!Wavevector list number 1 (Reduced coordinates and normalization factor)
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nph1l 4 ! number of phonons in list 1
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qph1l 0.0 0.0 0.0 1.0 ! (G point)
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0.5 0.0 0.0 1.0 ! (L point)
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0.5 0.5 0.0 1.0 ! (X point)
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0.5 0.5 0.5 1.0 ! (L point again)
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = anaddb
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#%% input_ddb = t16.ddb.in
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#%% test_chain = t16.abi, t17.abi
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#%% [files]
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#%% files_to_test =
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#%% t17.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
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#%% extra_inputs =
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#%% [paral_info]
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#%% max_nprocs = 4
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#%% [extra_info]
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#%% keywords =
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#%% authors = Unknown
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#%% description =
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#%% Analyze a DDB for Silicon. Lattice parameter = 10.18 Angstrom.
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#%% IFCs are computed as in test 16, but by limiting artificially
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#%% the number of allowed interacting shells to 2. The total number
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#%% of atoms to be taken into account is 17 (1 for the shell 0,
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#%% 4 for the shell 1, and 12 for the shell 2).
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#%% The frequencies at X and L points are again computed. They
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#%% can be compared with those provided in TABLE II (TA(X) mode
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#%% at 161.684 cm-1) and TABLE III (TA(L) mode at 127.508 cm-1)
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#%% in the above-mentioned paper. The number are close, with
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#%% small differences at the level of 0.001 cm-1 .
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#%% topics = Phonons, PhononBands
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#%%<END TEST_INFO>
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