mirror of https://github.com/abinit/abinit.git
55 lines
2.2 KiB
Plaintext
55 lines
2.2 KiB
Plaintext
!Input file for the anaddb code. Analysis of the He DDB
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!Flags
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ifcflag 1 ! Interatomic force constant flag
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ifcout 0
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thmflag 5
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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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!Effective charges
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chneut 1 ! Charge neutrality requirement for effective charges.
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!Interatomic force constant info
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dipdip 0 ! Dipole-dipole interaction treatment
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!Wavevector list number 1 (Reduced coordinates and normalization factor)
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nph1l 8 ! number of phonons in list 1
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qph1l 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.0
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5.00000000E-01 0.00000000E+00 0.00000000E+00 1.0
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0.00000000E+00 5.00000000E-01 0.00000000E+00 1.0
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5.00000000E-01 5.00000000E-01 0.00000000E+00 1.0
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0.00000000E+00 0.00000000E+00 5.00000000E-01 1.0
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5.00000000E-01 0.00000000E+00 5.00000000E-01 1.0
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0.00000000E+00 5.00000000E-01 5.00000000E-01 1.0
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5.00000000E-01 5.00000000E-01 5.00000000E-01 1.0
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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, t52.abi, t53.abi
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#%% input_ddb = t51.ddb.out
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#%% input_gkk = t52.ddb.out
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#%% [files]
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#%% files_to_test =
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#%% t53.abo, tolnlines = 1, tolabs = 4.0e-5, tolrel = 2.0e-7
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#%% [paral_info]
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#%% max_nprocs = 2
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#%% [extra_info]
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#%% authors = Unknown
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#%% keywords =
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#%% description =
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#%% He BCC primitive cell. Fake smooth pseudopotential.
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#%% Follow-up of test 50. Analyse (anaddb) the DDB and EIGR2D files.
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#%% Compute the electron-phonon modifications of the electronic structure.
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#%% Result to be compared with test 57 and 59.
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#%% For the lowest eigenenergy, with -0.19671 Ha, ZP correction is -1.775400E-03 (kpt 2, band 1)
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#%% For the HOMO, with 0.09747 Ha, ZP correction is 1.970638E-03 (kpt 1, band 1)
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#%% For the LUMO, with 0.46242 Ha, ZP correction is -3.291344E-03 (kpt 1, bands 2 to 4)
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#%% Note that the k point grid is shifted, but not the q point grid.
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#%% topics = TDepES
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#%%<END TEST_INFO>
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