WebDOS is obtained interfacing with Phonopy. Power spectrum of GaN at 300K calculated using maximum entropy method. MD has been computed using LAMMPS in a cell of 3456 atoms. To save spectrum to file (DOS is not saved, for this purpose use phonopy) : $ dynaphopy input_file TRAJECTORY -sd filename WebThe following features of phonopy are highlighted: - {ref}`Phonon band structure `, {ref}`phonon DOS and partial-DOS ` - {ref}`Phonon thermal properties `: Free energy, heat capacity (Cv), and entropy - {ref}`Phonon group velocity ` - {ref}`Thermal ellipsoids ` / {ref}`Mean square displacements ` - {ref}`Irreducible representations of normal ...
用vasp和phonopy计算离子晶体声子谱(重庆大学物理系)_百度文库
WebApr 7, 2024 · PREC = Accurate ISMEAR = 0 SIGMA = 0.05 IBRION = 2 ISIF = 4 EDIFF = 1E-5 EDIFFG = -0.01 (for forces less than 0.01) ALGO = Normal GGA = PE So, can I use the NAC correction with IBRION=-1 and LEPSILON = .TRUE. to get the BORN file? or should I also use IBRION=8? Also, is it performed on the unit cell or the supercell? Web--include-fsInclude force sets in phonopy.yaml --include-born, --include-nac-paramsInclude born effective charge and dielectric tensor in phonopy.yaml --include-dispInclude displacements in phonopy.yaml --include-allInclude all output file data in phonopy.yaml rh positivo grupo sanguineo
Phonopy BORN files; handling of equivalent atoms #224
WebJan 28, 2016 · According to the format for born effective charge file as written in Phonopy manual, I should first start with the unit conversion, then dielectric constant, after that comes Born effective charges (9 columns) for each atom. So I prepared the born charge file following this way. Web1. Preparation The input files generated from the Phono (3)py calculations are the structure ( POSCAR ), the second- and third-order force constants ( fc2.hdf5, fc3.hdf5 ), and the Born effective-charge tensors ( BORN ). For post-processing with phonopy, fc2.hdf5 needs to be copied/renamed to force_constants.hdf5. WebWe will use Phonopy following the work by Wang and co-workers 5 to compute the NAC. In practice, Phonopy requires two input quantities for the calculation of the NAC: The … telus lightspeed