#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 ...
This example illustrates how to calculate electron-phonon interaction coefficients for a (4 × 4 × 4) Monkhorst-Pack (MP) grid of q-points in fcc Al. IMPORTANTNOTICE: The calculation of electron-phonon coefficients is tricky. Do not attempt it unless you have a clear idea of the techni ...
SeeK-path: the k-path finder and visualizer http://materialscloud.org/tools/seekpath/input_structure/ http://blog.sina.com.cn/s/articlelist_1429579581_0_1.html 材料基因论坛 http://bbs.materialsgene.org/?fromuid=42 http://materiae.iphy.ac.cn 我要告诉你 https://msdn.itellyo ...