What's new in Phonopy 1.10.10
Jul 28, 2016
- MOMEMT and MOMENT_ORDER tags are implemented to calculate phonon moments.
- qpoints.hdf5 is written with the --hdf5 option. Dynamical matrices are also stored in qpoints.hdf5 with WRITEDM = .TRUE. (--writedm option).
New in Phonopy 1.10.4 (Mar 12, 2016)
- More keywords are written in band.yaml.
- Default NAC unit conversion factors (BORN (optional))
- Collection of many minor fixes and updates
New in Phonopy 1.9.6 (Aug 12, 2015)
- --hdf5 option. Some output files can be written in hdf5 format. See –hdf5.
- Improve tetrahedron method performance in the calculation of DOS and PDOS.
- Spglib update to version 1.8.2.1.
New in Phonopy 1.9.4 (Jun 19, 2015)
- Fixed to force setting MESH_SYMMETRY = .FALSE. (--nomeshsym) when PDOS is invoked.
New in Phonopy 1.9.4 RC 1 (Apr 3, 2015)
- Fixed to force setting MESH_SYMMETRY = .FALSE. (--nomeshsym) when PDOS is invoked.
New in Phonopy 1.9.3 (Feb 11, 2015)
- MAGMOM tag is now available (MAGMOM).
- Spglib update.
New in Phonopy 1.9.2.2 (Feb 4, 2015)
- Behaviors of --wien2k, --abinit, --pwscf options have been changed. Now they are just to invoke those calculator modes without a unit cell structure file. The unit cell structure file is specified using --cell (-c) option or CELL_FILENAME tag. See Force calculators, Wien2k & phonopy calculation, Abinit & phonopy calculation, and Pwscf & phonopy calculation.
- For the gruneisen command, --factor, --nomeshsym, --wien2k, --abinit, and --pwscf options are implemented. See Abinit, Pwscf, and Wien2k interfaces and Command options.
- In phonopy-API, timing to call Phonopy._set_dynamical_matrix is changed to reduce the number of calls of this function. This may raise timing issue to phonopy-API users.
- Band-DOS (band-PDOS) plot is implemented.
New in Phonopy 1.9.2.1 (Jan 8, 2015)
- Behaviors of --wien2k, --abinit, --pwscf options have been changed. Now they are just to invoke those calculator modes without a unit cell structure file. The unit cell structure file is specified using --cell (-c) option or CELL_FILENAME tag. See Force calculators, Wien2k & phonopy calculation, Abinit & phonopy calculation, and Pwscf & phonopy calculation.
- For the gruneisen command, --factor, --nomeshsym, --wien2k, --abinit, and --pwscf options are implemented. See Abinit, Pwscf, and Wien2k interfaces and Command options.
- In phonopy-API, timing to call Phonopy._set_dynamical_matrix is changed to reduce the number of calls of this function. This may raise timing issue to phonopy-API users.
- Band-DOS (band-PDOS) plot is implemented.
New in Phonopy 1.9.2 RC 3 (Nov 25, 2014)
- Behaviors of --wien2k, --abinit, --pwscf options have been changed. Now they are just to invoke those calculator modes without a unit cell structure file. The unit cell structure file is specified using --cell (-c) option or CELL_FILENAME tag. See Force calculators, Wien2k & phonopy calculation, Abinit & phonopy calculation, and Pwscf & phonopy calculation.
- For the gruneisen command, --factor, --nomeshsym, --wien2k, --abinit, and --pwscf options are implemented. See Abinit, Pwscf, and Wien2k cases and Command options.
New in Phonopy 1.9.2 RC 1 (Oct 31, 2014)
- Behaviors of --wien2k, --abinit, --pwscf options have been changed. Now they are just to invoke those calculator modes without a unit cell structure file. The unit cell structure file is specified using --cell (-c) option or CELL_FILENAME tag. See Force calculators, Wien2k & phonopy calculation, Abinit & phonopy calculation, and Pwscf & phonopy calculation.
New in Phonopy 1.9.1.3 (Oct 31, 2014)
- Experimental support for Abinit. See –pwscf and Pwscf interface.