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vasp-Spectroscopy

已有 5419 次阅读 2018-1-22 10:15 |个人分类:VASP|系统分类:科研笔记| phonopy, raman, Spectroscopy

1.Phonopy-Spectroscopy: It is a project to add the capability to simulate vibrational spectra to the Phonopy code.

Features: Calculate infrared (IR) intensities from Phonopy or VASP calculations; Calculate Raman-activity tensors and scalar-averaged intensities within the far-from-resonance approximation; Prepare peak tables including assigning modes to irreducible representations (Phonopy interface); Output customisable simulated spectra with support for multiple unit systems and simulated instrumental broadening; Include first-principles mode linewidths from Phono3py calculations (Phonopy interface).

https://github.com/JMSkelton/Phonopy-Spectroscopy

When using this code, please cite the following article: Phy. Chem. Chem. Phy. 19, 12452 (2017).

2.IR: Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP.

This python package can calculate infrared intensities based on the dipole approximation. To do so, you need VASP and Phonopy.

https://github.com/JaGeo/IR

When using this code, please cite the following article: J. Chem. Phys., 1994,100, 8537; J. Phys.:Condens. Matter., 2010, 22, 265006.

3. INTENS: The BASH script for evaluation of IR intensities within DFPT by VASP.

As of VASP 5.* version, the DFPT linear response calculations are available. Among others, the user can obtain the matrix of Born effective charges (BEC), which refers to change of atoms'polarizabilities at an external electric field. The BEC tensor is a key to calculate the vibrational intensities using the most modern method available , using the formula by Gianozzi & Baroni.

http://homepage.univie.ac.at/david.karhanek/downloads.html

4.raman-sc: Python program to evaluate off-resonance Raman activity using VASP code as the backend.

In order to calculate off-resonance Raman activity of a mode, one needs to compute the derivative of the polarizability (or macroscopic dielectric tensor) with respect to that normal mode coordinate: dP/dQ (or de/dQ). Thus, two ingredients are required: Phonons at Γ-point; Macroscopic dielectric tensor.

https://github.com/raman-sc/VASP

5.VASP2NMR: Convert VASP files to NMR spectra.

https://github.com/smeerten/VASP2NMR

6.opticsVASP: Program to plot optical properties from VASP results

Program to plotoptical properties from VASP results. compile the program with :$g++ -oopticsVASP opticsVASP.2.0.c. run the executable file on the folder where theVASP output files are located.

https://github.com/gmsn-ita/opticsVASP



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