mirror of https://github.com/abinit/abinit.git
69 lines
2.4 KiB
Plaintext
69 lines
2.4 KiB
Plaintext
!Input file for the anaddb code. Analysis of the Al DDB
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!Flags
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ifcflag 1 ! Interatomic force constant flag
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!Effective charges
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enunit 2
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chneut 0
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!Interatomic force constant info
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dipdip 0 ! Dipole-dipole interaction treatment
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ifcana 1 ! Analysis of the IFCs
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ifcout 20 ! Number of IFC's written in the output, per atom
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natifc 1 ! Number of atoms in the cell for which ifc's are analysed
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atifc 1 ! List of atoms
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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 4 4 4 ! Monkhorst-Pack indices
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nqshft 1 ! number of q-points in repeated basic q-cell
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q1shft 0.0 0.0 0.0
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!Wavevector list number 1 (Reduced coordinates and normalization factor)
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nph1l 21 ! number of phonons in list 1
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qph1l 0.0 0.0 0.0 1.0 ! (Gamma point)
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0.1 0.1 0.0 1.0
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0.2 0.2 0.0 1.0
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0.3 0.3 0.0 1.0
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0.4 0.4 0.0 1.0
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0.5 0.5 0.0 1.0 ! (X point) equivalent to 0.5 0.5 1.0
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0.429 0.429 0.858 1.0
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0.358 0.358 0.716 1.0
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0.286 0.286 0.572 1.0
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0.215 0.215 0.430 1.0
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0.143 0.143 0.286 1.0
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0.072 0.072 0.144 1.0
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0.0 0.0 0.0 1.0 ! (Gamma point)
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0.025 0.025 0.025 1.0
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0.050 0.050 0.050 1.0
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0.075 0.075 0.075 1.0
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0.100 0.100 0.100 1.0
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0.125 0.125 0.125 1.0
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0.250 0.250 0.250 1.0
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0.375 0.375 0.375 1.0
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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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#%% [files]
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#%% files_to_test =
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#%% t29.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
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#%% extra_inputs = t29.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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#%% keywords =
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#%% authors = Unknown
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#%% description =
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#%% Phonon band structure of Al. Similar to test 28,
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#%% except that the DDB was generated with parameters much better
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#%% than those of test 26, the better parameters are mentioned
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#%% in the t26.in file, for information. The convergence is not complete
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#%% though, but the frequencies compare already rather well with those
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#%% in Quong and Klein, PRB 46, 10734 (1992), except
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#%% close to Gamma (still, no instability is observed, unlike in test 28).
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#%% topics = PhononBands
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#%%<END TEST_INFO>
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