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1068 questions with answers in VASP | Scientific method - ResearchGate

www.researchgate.net › topic › VASP
Aug 26, 2024 · Review and cite VASP protocol, troubleshooting and other methodology information | Contact experts in VASP to get answers.

[PDF] Winmostar™ User Manual

winmostar.com › manual_en › user...
Aug 30, 2024 · This manual describes the operation method of each function of Winmostar (TM). The latest version of this document is available from Official site.

Electronic Band Structures - Science topic

www.researchgate.net › topic › Electroni...
Aug 11, 2024 · I am wondering what might be wrong with my band structure. I did the calculations using VASP and plotted the results using Origin.

VASP结构优化关键参数详解 - CSDN文库

wenku.csdn.net › doc
Aug 19, 2024 · NELM、NELMIN和NELMDL设定了自洽迭代的次数，而EDIFF是自洽迭代的收敛阈值。 原子驰豫相关的参数如IBRION、NFREE、POTIM和NSW控制了结构优化过程。IBRION指定优化算法 ...

HSE杂化泛函算磁性体系的能带原创 - CSDN博客

blog.csdn.net › article › details
Aug 26, 2024 · 由于目前广泛使用的软件是VASP，而VASP 是很难使用GW 方法计算带隙的，所以这里主要讲用杂化泛函（HSE）的方法计算带隙。 HSE杂化泛函学习记录. 杂化泛函的学习继续访问 ...

计算化学

zechennku.com › 2024/08/27 › 计算化学
Aug 26, 2024 · 1）不同的值对应的是不同的展宽方法；; 2）对于分子，原子的计算用0。 下面是VASP官网的一些解释. 对于半导体和绝缘体体系，ISMEAR ...
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