mirror of https://github.com/abinit/abinit.git
97 lines
2.2 KiB
Plaintext
97 lines
2.2 KiB
Plaintext
ddb_filepath = "t91.ddb.out"
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gkk_filepath = "t92o"
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ddk_filepath = "t94.ddk"
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eph_prefix = "t94"
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output_file = "t94.abo"
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outdata_prefix = "t94_outdata"
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ep_extrael 0.1
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band_gap 100 # means no use
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ep_keepbands 1
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kptrlatt 4 0 0 0 4 0 0 0 4
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# turn on calculation of the electron-phonon quantities
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elphflag 1
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ifltransport 3
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ep_scalprod 0
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#prtnest 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 5
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qpath
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0.000 0.0000 0.0000 !(gamma point)
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0.5 0.5 -0.5 !(H point)
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0.25 0.25 0.25 !(P point)
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0.0 0.0 0.0 !(gamma point)
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0.5 0.0 0.0 !(N point)
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# Coulomb pseudopotential parameter
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mustar 0.01
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# Minimalistic qpoint grid
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ngqpt 2 2 2
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# Use standard set of temperatures (default for ntemper, tempermin, temperinc)
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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
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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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# test frozen phonon displacements in supercells
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freeze_displ 10
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#Wavevector list number 1 (Reduced coordinates and normalization factor)
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nph1l 2
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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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# get atomic projected phonon band structures: uses the qph1l by default
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natprj_bs 1
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iatprj_bs 1
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = anaddb
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#%% input_gkk = t92o
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#%% input_ddb = t91.ddb.out
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#%% test_chain = t90.abi, t91.abi, t92.abi
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##%% test_chain = t90.abi, t91.abi, t92.abi, t93.abi, t94.abi
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#%% [files]
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#%% files_to_test =
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#%% t94.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00;
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#%% t94_outdata_ep_SBK, tolnlines = 50, tolabs = 8.0e-07, tolrel = 7.0e-05
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#%% [shell]
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#%% pre_commands =
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#%% iw_cp t94.ddk t94.ddk;
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = B. Xu
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#%% keywords =
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#%% description =
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#%% anaddb test electron phonon coupling electron lifetime calculation, on bcc Li
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#%% topics = PhononWidth, ElPhonTransport
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#%%<END TEST_INFO>
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