Re: [Phonopy-users] phonopy and phono3py
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From: Atsushi T. <atz...@gm...> - 2016-06-12 09:58:09
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Hi, > I was wondering whether there is any utility to determine the > principal axis for plotting the phonon dispersion using phonopy. > For simple system such as FCC structure we generally specify > PRIMITIVE_AXIS = 0 1/2 1/2 1/2 0 1/2 1/2 1/2 0 in the band.conf file. > However, for complex system, is there any tool that I can use for this? phonopy doesn't have it. If your crystal structure (POSCAR) is standardized, the transformation matrix (PRIMITIVE_AXIS) is determined. Possible choices for standardized unit cells in spglib that phonopy relies on are listed here, http://atztogo.github.io/spglib/definition.html#transformation-to-the-primitive-cell > Secondly, for getting the Gruneisen parameter, the gruneisen script > spits out the .yaml file from where we can grep the qpoints and > corresponding Gruneisen parameter to plot using gnuplot. However, the > resultant plot does not match with that from gruneisen script when > -p option is used. By my quick test, I couldn't confirm what you write. My script to convert the data in gruneisen.yaml to gnuplot style is as follows: import yaml data = yaml.load(open("gruneisen.yaml")) path = data['path'][0]['phonon'] d = [] b = [] g = [] for q in path: d.append(q['distance']) b.append([band['frequency'] for band in q['band']]) g.append([band['gruneisen'] for band in q['band']]) for n in range(len(b[0])): for dist, freqs, grus in zip(d, b, g): print("%f %f %f" % (dist, freqs[n], grus[n])) print("") print("") > Thirdly, if I use 444 supercell for harmonic and 222 supercell for > anharmonic force constants, the gruneisen parameter can not be plotted > using phono3py. Is there any way out to take care of this? I don't see what you mean. Togo > > > Thanks in advance for your help. > Best, > Saikat > > > > > ------------------------------------------------------------------------------ > What NetFlow Analyzer can do for you? Monitors network bandwidth and traffic > patterns at an interface-level. Reveals which users, apps, and protocols are > consuming the most bandwidth. Provides multi-vendor support for NetFlow, > J-Flow, sFlow and other flows. Make informed decisions using capacity > planning reports. https://ad.doubleclick.net/ddm/clk/305295220;132659582;e > _______________________________________________ > Phonopy-users mailing list > Pho...@li... > https://lists.sourceforge.net/lists/listinfo/phonopy-users > -- Atsushi Togo Elements Strategy Initiative for Structural Materials, Kyoto university E-mail: atz...@gm... |