mirror of https://github.com/abinit/abinit.git
127 lines
4.8 KiB
Plaintext
127 lines
4.8 KiB
Plaintext
!Input file for the anaddb code. GaP Phonon band structure.
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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 2 ! 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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dipquad 1 ! Dipole-quadrupole interaction treatment
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quadquad 1 ! Quadrupole-quadrupole 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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!Wavevector list number 1 (Reduced coordinates and normalization factor)
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nph1l 71 ! number of phonons in list 1
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qph1l 0.0000 0.0000 0.0000 1.0 !(gamma point)
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0.0375 0.0375 0.0750 1.0
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0.0750 0.0750 0.1500 1.0
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0.1125 0.1125 0.2250 1.0
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0.1500 0.1500 0.3000 1.0
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0.1875 0.1875 0.3750 1.0
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0.2250 0.2250 0.4500 1.0
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0.2625 0.2625 0.5250 1.0
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0.3000 0.3000 0.6000 1.0
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0.3375 0.3375 0.6750 1.0
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0.3750 0.3750 0.7500 1.0 !(K point)
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0.3875 0.3875 0.7750 1.0
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0.4000 0.4000 0.8000 1.0
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0.4125 0.4125 0.8250 1.0
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0.4250 0.4250 0.8500 1.0
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0.4375 0.4375 0.8750 1.0
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0.4500 0.4500 0.9000 1.0
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0.4625 0.4625 0.9250 1.0
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0.4750 0.4750 0.9500 1.0
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0.4875 0.4875 0.9750 1.0
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0.5000 0.5000 1.0000 1.0 !(X point)
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0.5500 0.5500 1.0000 1.0
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0.6000 0.6000 1.0000 1.0
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0.6500 0.6500 1.0000 1.0
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0.7000 0.7000 1.0000 1.0
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0.7500 0.7500 1.0000 1.0
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0.8000 0.8000 1.0000 1.0
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0.8500 0.8500 1.0000 1.0
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0.9000 0.9000 1.0000 1.0
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0.9500 0.9500 1.0000 1.0
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1.0000 1.0000 1.0000 1.0 !(gamma point)
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0.9500 0.9500 0.9500 1.0
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0.9000 0.9000 0.9000 1.0
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0.8500 0.8500 0.8500 1.0
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0.8000 0.8000 0.8000 1.0
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0.7500 0.7500 0.7500 1.0
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0.7000 0.7000 0.7000 1.0
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0.6500 0.6500 0.6500 1.0
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0.6000 0.6000 0.6000 1.0
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0.5500 0.5500 0.5500 1.0
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0.5000 0.5000 0.5000 1.0 !(L point)
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0.5000 0.4500 0.5000 1.0
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0.5000 0.4000 0.5000 1.0
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0.5000 0.3500 0.5000 1.0
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0.5000 0.3000 0.5000 1.0
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0.5000 0.2500 0.5000 1.0
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0.5000 0.2000 0.5000 1.0
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0.5000 0.1500 0.5000 1.0
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0.5000 0.1000 0.5000 1.0
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0.5000 0.0500 0.5000 1.0
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0.5000 0.0000 0.5000 1.0 !(X point)
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0.5000 0.0250 0.5250 1.0
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0.5000 0.0500 0.5500 1.0
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0.5000 0.0750 0.5750 1.0
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0.5000 0.1000 0.6000 1.0
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0.5000 0.1250 0.6250 1.0
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0.5000 0.1500 0.6500 1.0
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0.5000 0.1750 0.6750 1.0
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0.5000 0.2000 0.7000 1.0
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0.5000 0.2250 0.7250 1.0
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0.5000 0.2500 0.7500 1.0 !(W point)
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0.5000 0.2750 0.7250 1.0
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0.5000 0.3000 0.7000 1.0
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0.5000 0.3250 0.6750 1.0
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0.5000 0.3500 0.6500 1.0
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0.5000 0.3750 0.6250 1.0
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0.5000 0.4000 0.6000 1.0
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0.5000 0.4250 0.5750 1.0
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0.5000 0.4500 0.5500 1.0
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0.5000 0.4750 0.5250 1.0
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0.5000 0.5000 0.5000 1.0 !(L point)
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!Wavevector list number 2 (Cartesian directions for non-analytic gamma phonons)
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!The output for this calculation must be cut-and-pasted into the
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! t59_out.freq file to be used as band2eps input to get proper LO-TO
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! splitting at gamma. Note that gamma occurrs twice.
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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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##############################################################
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# This section is used only for regression testing of ABINIT #
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##############################################################
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = anaddb
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#%% exclude_builders = bob_gnu_13.2_openmp, scope_gnu_10.2_paral
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#%% test_chain = tlw_4.abi, tlw_5.abi, tlw_6.abi, tlw_7.abi
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#%% input_ddb = tlw_5.ddb.out
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#%% [files]
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#%% files_to_test =
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#%% tlw_6.abo, tolnlines= 0, tolabs= 0.000e+00, tolrel= 0.000e+00, fld_options=-easy
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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. Royo
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#%% keywords = DFPT, LONGWAVE
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#%% description = Input file for the anaddb code with dipole-quadrupole and quadrupole-quadrupole interactions.
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#%% topics = longwave
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#%%<END TEST_INFO>
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