mirror of https://github.com/abinit/abinit.git
83 lines
1.6 KiB
Plaintext
83 lines
1.6 KiB
Plaintext
use_k_fine 0
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ep_int_gkk 0
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ep_keepbands 1
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kptrlatt 2 0 0 0 2 0 0 0 4
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kptrlatt_fine 2 0 0 0 2 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 1
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ep_scalprod 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 12
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qpath
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1/3 1/3 0
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0 0 0
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1/2 0 0
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1/3 1/3 0
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1/3 1/3 1/2
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0 0 1/2
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1/2 0 1/2
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1/3 1/3 1/2
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1/2 0 1/2
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1/2 0 0
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0 0 0
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0 0 1/2
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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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# 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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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = anaddb
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#%% [files]
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#%% files_to_test =
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#%% t77.out, tolnlines = 41, tolabs= 1.1, tolrel= 1.1
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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 run using fine k-gird for Fermi surface integration use_k_fine
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#%% should give identical results to 75, but does not work as yet
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#%% topics = PhononWidth, ElPhonTransport
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#%%<END TEST_INFO>
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