mirror of https://github.com/abinit/abinit.git
90 lines
3.2 KiB
Plaintext
90 lines
3.2 KiB
Plaintext
!Input file for the anaddb code. Analysis of the BaTiO3 DDB
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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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ifcout 0
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!Generate output files for band2eps
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eivec 4
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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 41 ! number of phonons in list 1
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qph1l 0.001 0.00 0.00 1.0 ! (Gamma point)
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0.05 0.00 0.00 1.0
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0.10 0.00 0.00 1.0
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0.15 0.00 0.00 1.0
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0.20 0.00 0.00 1.0
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0.25 0.00 0.00 1.0
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0.30 0.00 0.00 1.0
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0.35 0.00 0.00 1.0
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0.40 0.00 0.00 1.0
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0.45 0.00 0.00 1.0
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0.50 0.00 0.00 1.0 ! (X point)
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0.45 0.05 0.05 1.0
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0.40 0.10 0.10 1.0
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0.35 0.15 0.15 1.0
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0.30 0.20 0.20 1.0
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0.25 0.25 0.25 1.0
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0.20 0.30 0.30 1.0
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0.15 0.35 0.35 1.0
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0.10 0.40 0.40 1.0
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0.05 0.45 0.45 1.0
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0.00 0.50 0.50 1.0 ! (M point)
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0.00 0.55 0.55 1.0
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0.00 0.60 0.60 1.0
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0.00 0.65 0.65 1.0
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0.00 0.70 0.70 1.0
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0.00 0.75 0.75 1.0
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0.00 0.80 0.80 1.0
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0.00 0.85 0.85 1.0
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0.00 0.90 0.90 1.0
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0.00 0.95 0.95 1.0
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0.00 0.999 0.999 1.0 ! (Gamma point)
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0.05 1.05 1.05 1.0
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0.10 1.10 1.10 1.0
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0.15 1.15 1.15 1.0
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0.20 1.20 1.20 1.0
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0.25 1.25 1.25 1.0
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0.30 1.30 1.30 1.0
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0.35 1.35 1.35 1.0
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0.40 1.40 1.40 1.0
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0.45 1.45 1.45 1.0
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0.50 1.50 1.50 1.0 ! (R point)
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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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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = anaddb
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#%% test_chain = t50.abi, t51.abi
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#%% [files]
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#%% files_to_test =
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#%% t50.abo, tolnlines = 4, tolabs= 2.000e-05, tolrel= 2.000e-09
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#%% extra_inputs = t50.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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#%% authors = M. Veithen
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#%% keywords =
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#%% description =
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#%% BaTiO3, cubic structure.
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#%% Test the use of eivec=4, to produces files from which the
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#%% phonon band structure can be plotted (test 51). However, due
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#%% to problems of portability, the output files of this tests are
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#%% NOT used for the next one. Rather, files produced on one specific
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#%% platforms have been fixed as input of the next test, and are present
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#%% as t51_band2eps.displ and t51_band2eps.freq.
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#%%<END TEST_INFO>
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