mirror of https://github.com/abinit/abinit.git
73 lines
1.6 KiB
Plaintext
73 lines
1.6 KiB
Plaintext
# turn on calculation of the electron-phonon quantities
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elphflag 1
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# Path in reciprocal space along which the phonon linewidths
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# and band structure will be calculated
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nqpath 7
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qpath
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0.0 0.0 0.0
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1/2 1/2 0.0
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1 1 1
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1/2 1/2 1/2
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1/2 1/2 0.0
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1/2 3/4 1/4
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1/2 1/2 1/2
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# Coulomb pseudopotential parameter
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mustar 0.136
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# Minimalistic qpoint grid
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ngqpt 2 2 2
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# impose acoustic sum rule in a symmetric way
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asr 2
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dipdip 0
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chneut 0
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# bravais lattice necessary
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brav 1
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# qpt grid
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nqshft 1
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q1shft 0.0 0.0 0.0
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#
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ifcflag 1
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ifcana 1
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ifcout 0
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# ifc for all atoms?
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natifc 0
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atifc 1 2 3
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# print dielectric matrix with freq dependence
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dieflag 0
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# print out eigenvectors and symmetrize dyn matrix
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eivec 1
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#Wavevector list number 1 (Reduced coordinates and normalization factor)
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nph1l 1
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qph1l
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0.00000000E+00 0.00000000E+00 0.00000000E+00 1
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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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#%% input_ddb = teph_legacy_2.ddb.out
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#%% input_gkk = teph_legacy_3o_GKK.bin
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#%% test_chain = teph_legacy_1.abi, teph_legacy_2.abi, teph_legacy_3.abi, teph_legacy_4.abi, teph_legacy_5.abi, teph_legacy_6.abi
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#%% [files]
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#%% files_to_test =
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#%% teph_legacy_4.abo, tolnlines= 300, tolabs= 3.010e-05, tolrel= 6.000e-07, fld_options=-medium
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#%% [paral_info]
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#%% max_nprocs = 2
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#%% [extra_info]
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#%% authors = M. Verstraete
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#%% keywords = EPH_OLD
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#%% description = anaddb input file for electron-phonon calculation.
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#%% topics = PhononWidth
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#%%<END TEST_INFO>
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