Sep 11, 2024 · Hi everybody. Recently I try to calculated the frequency of normal CH4 I used the following InPUT file general: ISTART = 1. ICHARG = 0
Sep 11, 2024 · I'm finding that some of my vibrational frequency calculations of my transition states are resulting in all positive numbers, too many or too few negative ...
Sep 21, 2024 · Hello, are you using NPAR/NCORE? Because I found this problem several times, and my workaround is to run the polarization calculation without using NPAR/NCORE ...
Sep 20, 2024 · 本文档详细介绍了如何在超算集群环境下编译VASP和VTST，使得科研人员能够充分利用超算集群的高性能计算资源，进行复杂的第一性原理计算和过渡态分析。 项目技术分析. 技术栈.
Sep 21, 2024 · 各位老师好！我所计算的结构是Na4Fe3(PO4)2P2O7，在结构优化的过程当中容易出现力收敛的值忽大忽小的问题，要么就是花费很长时间结构也收敛不了。最后就算是结构收敛了算出来 ...
4 days ago · nuclei/NPAR used in the calculation. The symmetry was controlled by the ... vasp: Density-functional theory and beyond. 454. 29:2044-2078. https://doi ...
Sep 26, 2024 · I would like to calculate the dielectric function in the EUV region (photon energy = 92 eV) for a cluster-type material using VASP. ... # NPAR = 4 (Max is no.
Sep 20, 2024 · 超算集群访问权限：确保你已经获得了超算集群的访问权限，并且熟悉基本的集群操作。 VASP 和VTST 源码：下载VASP 和VTST 的源码包，并上传到集群的指定目录。 编译步骤. 1.
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