mirror of https://github.com/abinit/abinit.git
40 lines
1.2 KiB
Plaintext
40 lines
1.2 KiB
Plaintext
!Input file for the anaddb code.
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!Short-Range/Long-Range decomposition of the BaTiO3 phonon frequencies: prtsrlr
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!Flags
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dieflag 2 ! 2=> electronic dielectric tensor only
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ifcflag 1
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prtsrlr 1
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eivec 0
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!Wavevector grid number 1 (coarse grid, from DDB)
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brav 1 ! 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 3*0.0
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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 0.00 0.00 0.00 1.0 ! (Gamma point)
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0.50 0.00 0.00 1.0 ! (X point)
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0.00 0.50 0.50 1.0 ! (M point)
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0.50 0.50 0.50 1.0 ! (R point)
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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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#%% t85.out, tolnlines= 0, tolabs= 0.0, tolrel= 0.0
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#%% psp_files =
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#%% [paral_info]
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#%% max_nprocs = 4
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#%% [extra_info]
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#%% authors = E. Bousquet
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#%% keywords =
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#%% description =
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#%% Compute the Short-Range/Long-Range decomposition of the phonon frequencies of BaTiO3.
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#%%<END TEST_INFO>
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