mirror of https://github.com/abinit/abinit.git
68 lines
2.5 KiB
Plaintext
68 lines
2.5 KiB
Plaintext
!Input file for the anaddb code. Analysis of the GaAs DDB
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!Flags
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ifcflag 1 ! Interatomic force constant flag
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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 3*0.5
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!Wavevector list number 1 (Reduced coordinates and normalization factor)
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nph1l 20 ! 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 0.0 0.0 1.0
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0.2 0.0 0.0 1.0
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0.3 0.0 0.0 1.0
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0.4 0.0 0.0 1.0
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0.5 0.0 0.0 1.0 ! (L point)
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0.5 0.1 0.0 1.0
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0.5 0.2 0.0 1.0
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0.5 0.3 0.0 1.0
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0.5 0.4 0.0 1.0
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0.5 0.5 0.0 1.0 ! (X point)
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0.5 0.5 0.1 1.0
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0.5 0.5 0.2 1.0
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0.5 0.5 0.3 1.0
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0.5 0.5 0.4 1.0
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0.5 0.5 0.5 1.0 ! (L point again)
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0.4 0.4 0.4 1.0
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0.3 0.3 0.3 1.0
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0.2 0.2 0.2 1.0
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0.1 0.1 0.1 1.0
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = anaddb
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#%% input_ddb = t31.ddb.out
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#%% test_chain = t30.abi, t31.abi, t32.abi
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#%% [files]
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#%% files_to_test =
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#%% t32.abo, tolnlines = 4, tolabs = 1.1e-5, tolrel = 2.0e-8
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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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#%% The derivative database generated by case 31 is now analyzed, and serves
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#%% to compute a phonon band structure.
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#%% There is a very small breaking of the symmetry-induced degeneracy
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#%% of modes along the (x x x) direction. This is due to an incomplete
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#%% convergence. Indeed, if one makes tolwfr more stringent
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#%% for response calculations (from 1.0d-16 to 1.0d-20), the
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#%% lowest acoustic modes at (0.1 0.1 0.1), that are 4.042cm-1 and
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#%% 4.067cm-1, becomes 4.05398 cm-1 and 4.05400 cm-1 .
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#%% Of course, this effect cannot be seen for other modes, since only
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#%% the acoustic modes are sensitive to that level of accuracy !
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#%% topics = PhononBands
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#%%<END TEST_INFO>
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