fropho
fropho calculates phonon in crystal, which is based on Parlinski-Li-Kawazoe method. Information of forces acting on atoms when an atom is displaced is required as input information. Convenient tools for the VASP code are prepared. The development of fropho is going to be replaced by phonopy. phonopy has the interface to the VASP-DFPT force-constants.
Function:
- Phonon band structure
- Phonon DOS (Vibrational spectra)
- Thermal properties
- Mulliken notation assignment of vibration mode
Feature:
- Crystal symmetry check (relying on spglib)
- Reducing cost to calculate forces and improving accuracy.
- Space group determination
- Distortion cleaning of crystal structure.
Other:
- Tools for handling VASP output to make input files are attached.
Publication:
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"First-principles calculations of the ferroelastic transition between rutile-type and CaCl2-type SiO2 at high pressures",
Atsushi. Togo, Fumiyasu. Oba, and Isao. Tanaka,
Phys. Rev. B, 78, 134106-1-9 (2008).
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"Transition pathway of CO2 crystals under high pressures",
Atsushi Togo, Fumiyasu Oba, and Isao Tanaka,
Phys. Rev. B, 77, 184101-1-5 (2008).
- "First-principles-based phase diagram of the cubic BNC ternary system",
Koretaka Yuge, Atsuto Seko, Yukinori Koyama, Fumiyasu Oba, and Isao Tanaka,
Phys. Rev. B, 77, 094121-1-8 (2008).
Reference: I would appreciate if you refer the following paper when you have worked with fropho.
-
"First-principles calculations of the ferroelastic transition between rutile-type and CaCl2-type SiO2 at high pressures",
Atsushi. Togo, Fumiyasu. Oba, and Isao. Tanaka,
Phys. Rev. B, 78, 134106-1-9 (2008).
For more information:
Comments, questions or bug reports are welcome.
Some results using fropho:
