mirror of https://github.com/abinit/abinit.git
86 lines
2.1 KiB
Plaintext
86 lines
2.1 KiB
Plaintext
# only difference with t88: the gkq matrix elements are not symmetrized.
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# The difference is quite important.
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symgkq 0
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# 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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prtdos 1
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ng2qpt 20 20 20
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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 8
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qph1l
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0.00000000E+00 0.00000000E+00 0.00000000E+00 1
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0.50000000E+00 0.00000000E+00 0.00000000E+00 1
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0.00000000E+00 0.50000000E+00 0.00000000E+00 1
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0.50000000E+00 0.50000000E+00 0.00000000E+00 1
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0.00000000E+00 0.00000000E+00 0.50000000E+00 1
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0.50000000E+00 0.00000000E+00 0.50000000E+00 1
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0.00000000E+00 0.50000000E+00 0.50000000E+00 1
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0.50000000E+00 0.50000000E+00 0.50000000E+00 1
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# Keep compatibility with older versions
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symdynmat 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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#%% input_ddb = t86.ddb.out
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#%% input_gkk = t87o
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#%% test_chain = t85.abi, t86.abi, t87.abi, t88.abi, t89.abi, t90.abi, t91.abi, t92.abi, t93.abi, t94.abi, t95.abi
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#%% [files]
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#%% files_to_test =
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#%% t90.abo, tolnlines = 21, tolabs = 3.0e-4, tolrel = 5.0e-3, 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 = Unknown
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#%% keywords =
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#%% description = anaddb electron-phonon run: no symmetrization of e-p matrix elements
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#%% topics = PhononWidth, ElPhonTransport
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#%%<END TEST_INFO>
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