Elastic Tensor Analysis

刘鹏飞 2018-1-22 12:33

1. ELATE : Elastic tensor analysis ELATE, the online tool for analysis of elastic tensors, developed by François-Xavier Coudert at CNRS /Chimie ParisTech. If you use the software in published results (paper,conference, etc.), please cite the corresponding paper ( J. Phys. Condens. Ma ...

个人分类: VASP|4118 次阅读|没有评论

vasp-Spectroscopy

刘鹏飞 2018-1-22 10:15

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-resona ...

个人分类: VASP|8131 次阅读|没有评论

vasp计算费米面

热度 1 刘鹏飞 2018-1-21 22:50

1. vasp2x_fs Generates a.bxsf (XCrysDen Fermi surface format) from VASP outputs. A MATLAB script that generates a.bxsf (XCrysDen Fermi surface format) from VASP outputs. https://github.com/bkchang/vasp2x_fs 2. Fermi-Surface VASP subtool to draw Fermi ...

个人分类: Fermi-Surface|13124 次阅读|1 个评论 热度 1

Thirdorder 计算

刘鹏飞 2018-1-16 14:56

#Running thirdorder with VASP # 1. Prepare input files for vasp calculations. Any invocation of thirdorder_vasp.py requires a POSCAR file with a description of the unit cell to be present in the current directory. The script uses no other configuration files, and takes exactly five manda ...

个人分类: Phonons|6640 次阅读|没有评论

本页有 6 篇博文因作者的隐私设置或未通过审核而隐藏