mirror of https://github.com/abinit/abinit.git
51 lines
1.7 KiB
Plaintext
51 lines
1.7 KiB
Plaintext
!Input file for the anaddb code. Analysis of the DDB for BaSr(TiO3)2 FCC unit cell
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!Flags
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dieflag 2 ! 2=> electronic dielectric tensor only
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ifcflag 1 ! Interatomic force constant flag
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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 0 ! 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 3 ! Number of atoms in the cell for which ifc's are analysed
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atifc 1 2 3 ! 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 1 1 1 ! Monkhorst-Pack indices
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nqshft 2 ! number of q-points in repeated basic q-cell
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q1shft 3*0.0 3*0.5
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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 0.0 0.0 0.0 1.0
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0.0 0.5 0.5 1.0
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0.5 0.0 0.5 1.0
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0.5 0.5 0.0 1.0
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0.5 0.5 0.5 1.0
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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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#%% [files]
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#%% files_to_test =
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#%% t39.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
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#%% extra_inputs = t39.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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#%% BaSr(TiO3)2 FCC unit cell. Show how to use only the q Gamma point
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#%% to obtain symmetric IFCs using Anaddb.
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#%% topics = Phonons, PhononBands
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#%%<END TEST_INFO>
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