mirror of https://github.com/abinit/abinit.git
83 lines
3.1 KiB
Plaintext
83 lines
3.1 KiB
Plaintext
#Input file for the anaddb code. Analysis of the SiO2 DDB
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#Flags
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dieflag 1 ! Frequency-dependent Dielectric tensor flag
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ifcflag 1 ! Interatomic force constant flag
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thmflag 1 ! Thermal flag. Gives Internal energy, entropy,
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! heat capacity, phonon DOS, Debye-Waller factor)
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#Effective charges
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chneut 2 ! Charge neutrality requirement for effective charges.
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! 2=> imposed with weights proportional to screening)
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#Interatomic force constant info
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dipdip 1 ! Dipole-dipole interaction treatment
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ifcana 1 ! Analysis of the IFCs
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ifcout 16 ! Number of IFC's written in the output, per atom
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natifc 2 ! Number of atoms in the cell for which ifc's are analysed
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atifc 1 4 ! List of atoms
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prt_ifc 1 ! Print the interatomic force constants in file ifcinfo.out
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#Thermal information
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nchan 1250 ! # of channels for the DOS with channel width 1 cm-1
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nwchan 5 ! # of different channel widths from this integer down to 1 cm-1
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thmtol 0.060 ! Tolerance on thermodynamical function fluctuations
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dossum 1 ! Compute also the sum and difference DOS
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#Wavevector grid number 1 (coarse grid, from DDB)
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brav 4 ! Bravais Lattice : 1-S.C., 2-F.C., 3-B.C., 4-Hex.)
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ngqpt 2 2 2 ! 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 0.5
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#Wavevector grid number 2 (series of fine grids, extrapolated from intrat forces)
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ng2qpt 12 12 12 ! sample the BZ up to ngqpt2
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ngrids 3 ! number of grids of increasing size
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q2shft 0.0 0.0 0.5
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#Wavevector list number 1 (Reduced coordinates and normalization factor)
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nph1l 11 ! number of phonons in list 1
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qph1l 0.0 0.0 0.0 1.0
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0.0 0.0 0.5 1.0
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0.0 0.0 0.45 1.0
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0.0 0.0 0.4 1.0
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0.0 0.0 0.35 1.0
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0.0 0.0 0.3 1.0
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0.0 0.0 0.25 1.0
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0.0 0.0 0.2 1.0
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0.0 0.0 0.15 1.0
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0.0 0.0 0.1 1.0
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0.0 0.0 0.05 1.0
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#Wavevector list number 2 (Gamma point only, with limiting direction
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# in cartesian coordinates. )
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nph2l 1 ! number of phonons in list 2
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qph2l 0.0 0.0 1.0 0.0
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# Not the default value, to keep temporal continuity with older versions
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symdynmat 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 = t14.ddb.out
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#%% test_chain = t14.abi, t15.abi
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#%% [files]
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#%% files_to_test =
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#%% t15.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
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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 = MINIMAL
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#%% description =
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#%% Analyze the DDB for quartz build in test 14.
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#%% Compute the interatomic force constants, the phonon Density of States,
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#%% different thermodynamical functions of temperature,
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#%% phonon frequencies in the whole Brillouin zone,
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#%% oscillator strengths and mode effective charges at q(0 0 0),
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#%% the electronic dielectric tensor, and the (full) dielectric tensor
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#%% at zero frequency (so including atomic displacements and
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#%% related polarization).
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#%% topics = PhononBands, Phonons, Temperature
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#%%<END TEST_INFO>
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