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YPHON: A package for calculating phonons of polar materials

2014; Elsevier BV; Volume: 185; Issue: 11 Linguagem: Inglês

10.1016/j.cpc.2014.06.023

1879-2944

Yi Wang, Long‐Qing Chen, Zi‐Kui Liu,

Ferroelectric and Piezoelectric Materials

In our recent works, we have developed a mixed-space approach within the framework of direct method for the first-principle calculation of phonon properties. It makes full use of the accuracy of the force constants calculated in the real space and the dipole–dipole interactions in the reciprocal space, making the accurate phonon calculation possible with the direct method for polar materials. In this paper, an efficient C++ implementation of the mixed-space approach, YPHON, is provided as open source, including demos and Linux scripts for extracting input data to YPHON from the output of VASP.5. The functions of the current package include the calculations of: (1) the phonon dispersions; (2) the phonon density of states; (3) the neutron scattering section weighted phonon density of state; (4) the phonons of the high symmetry structure using the force constants from low symmetry structure; (5) the phonon dispersions of random alloys; and (6) the analysis of the vibrational modes using the point group theory. Program title: YPHON Catalogue identifier: AETS_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AETS_v1_0.html Program obtainable from: CPC Program Library, Queen’s University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 567815 No. of bytes in distributed program, including test data, etc.: 9763594 Distribution format: tar.gz Programming language: C++, Linux scripts. Computer: Linux systems with a g++ or C++ compiler. Operating system: Linux. RAM: Ranges from a few Mbytes to a few Gbytes, dynamically depending on the system size. Classification: 7.8. External routines: GSL—the GNU Scientific Library (GSL) is a numerical library for C and C++ programmers. VASP.5 or later for the calculations of force constants and dielectric constants and Born effective charge for polar materials. Nature of problem: This package has the purpose of computing accurately phonon properties of polar materials within the small displacement approach. Solution method: Mixed-space approach to the vibration-induced dipole–dipole interaction. Running time: In the scale of a common Linux command.