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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|2764 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|5592 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|9431 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|4759 次阅读|没有评论

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