[Phonopy-users] Difference between Band structure plot using (auto & band.conf ) at gamma point
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From: physic p. <tou...@gm...> - 2022-09-14 11:24:46
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DEAR phonopy users,
Can you suggest to me how to get the same plot using the auto mode or
band.conf file?
============command & output ======================
*phonopy-load --band auto -p -s --band-connectionphonopy-bandplot
--gnuplot band.yaml > band_auto.dat*
Calculator interface: wien2k
Crystal structure was read from "phonopy_disp.yaml".
Band structure mode (Auto)
Primitive matrix (Auto):
[1. 0. 0.]
[0 1. 0]
[0 0 1.]
Force sets were read from "FORCE_SETS".
Max drift of force constants: 35.595611 (xx) -0.000000 (yy)
Max drift after symmetrization by translation: 0.000000 (xx) 0.000000 (xx)
SeeK-path is used to generate band paths.
About SeeK-path https://seekpath.readthedocs.io/ (citation there-in)
Reciprocal space paths in reduced coordinates:
[ 0.000 0.000 0.000] --> [ 0.000 0.500 0.000]
[ 0.000 0.500 0.000] --> [ 0.500 0.500 0.000]
[ 0.500 0.500 0.000] --> [ 0.000 0.000 0.000]
[ 0.000 0.000 0.000] --> [ 0.500 0.500 0.500]
[ 0.500 0.500 0.500] --> [ 0.000 0.500 0.000]
[ 0.500 0.500 0.500] --> [ 0.500 0.500 0.000]
============================band.conf=======
*phonopy --wien2k -c NiV25Sc75Sb.struct -p -s band.conf phonopy-bandplot
--gnuplot band.yaml > band.dat *
Phonopy configuration was read from "band.conf".
Calculator interface: wien2k
Crystal structure was read from "..........struct".
Primitive matrix (Auto):
[1. 0. 0.]
[0. 1. 0.]
[0. 0. 1.]
Forces and displacements were read from "FORCE_SETS".
Max drift of force constants: 35.595611 (zz) -0.000000 (zz)
Reciprocal space paths in reduced coordinates:
[ 0.000 0.000 0.000] --> [ 0.000 0.500 0.000]
[ 0.000 0.500 0.000] --> [ 0.500 0.500 0.000]
[ 0.500 0.500 0.000] --> [ 0.000 0.000 0.000]
[ 0.000 0.000 0.000] --> [ 0.500 0.500 0.500]
[ 0.500 0.500 0.500] --> [ 0.000 0.500 0.000]
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