mirror of https://github.com/abinit/abinit.git
63 lines
2.0 KiB
Plaintext
63 lines
2.0 KiB
Plaintext
!Input file for the anaddb code. Analysis of the AlAs DDB
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! ddb file
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ddb_filepath = "trf2_3.ddb.abo"
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! output file
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output_file = "trf2_5.abo"
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outdata_prefix = "trf2_5o"
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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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!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 4 4 4 ! 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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!Interatomic force constant info
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dipdip 1 ! Dipole-dipole interaction treatment
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!Phonon band structure output for band2eps - See note near end for
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! dealing with gamma LO-TO splitting issue.
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eivec 4
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! the variables nqpath and qpath define a band structure path
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! similarly to kptbound and related variables
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ndivsm 10 ! defines mesh size along qpath
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nqpath 8 ! we define the band structure path by 8 end points
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qpath ! here are the 8 end points
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0.0000 0.0000 0.0000 !(gamma point)
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0.3750 0.3750 0.7500 !(K point)
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0.5000 0.5000 1.0000 !(X point)
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1.0000 1.0000 1.0000 !(gamma point)
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0.5000 0.5000 0.5000 !(L point)
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0.5000 0.0000 0.5000 !(X point)
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0.5000 0.2500 0.7500 !(W point)
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0.5000 0.5000 0.5000 !(L point)
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!Wavevector list number 2 (Cartesian directions for non-analytic gamma phonons)
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nph2l 1 ! number of directions in list 2
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qph2l 1.0 0.0 0.0 0.0
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = anaddb
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#%% exclude_builders = eos_gnu_13.2_serial
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#%% test_chain = trf2_1.abi, trf2_2.abi, trf2_3.abi, trf2_4.abi, trf2_5.abi, trf2_6.abi, trf2_7.abi
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#%% [files]
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#%% files_to_test = trf2_5.abo, tolnlines=5, tolabs=1.1e-5, tolrel=3e-8; trf2_5o_PHANGMOM, tolnlines=283, tolabs=2.0e+00, tolrel=1.1e+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 = X. Gonze, J. Zwanziger
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#%% keywords =
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#%% description = Input file for the anaddb code. Analysis of the AlAs DDB
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#%%<END TEST_INFO>
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