WebDec 11, 2024 · 但是OUTCAR文件所含的能量信息包括free energy TOTEN和energy without entropy两项。如何选择两个能量值取决于计算时所设. OUTCAR中的能量信息. 置的ISMEAR。当ISMEAR设置为-5时,free energy TOTEN = energy without entropy,这时可以通过“grep ‘TOTEN’ OUTCAR”命令来获取能量数据。 WebMar 22, 2024 · Therefore, you can use the grep command to grab what you want to search for. Print the current line: grep "key_information_string" OUTCAR. Print more lines below the current line: grep "key_information_string" OUTCAR -A n. Print more lines above the current line: grep "key_information_string" OUTCAR -B n.
vasp_scrip/grep_OUTCAR.md at master · cndaqiang/vasp_scrip
WebPREFACE这一节讲一下如何计算电极化,三维体系,以最经典的BTO为例。 下一节介绍波恩有效电荷 基本步骤电极化需要分成x、y、z三个方向分别算, 以z方向为例,分为以下步骤 计算顺电相的电偶极矩(三步计算)计算铁… Web查看计算任务是否收敛的命令:grep reached OUTCAR。当出现 reached required accuracy - stopping structural energy minimisation就说明你的计算已经达到收敛条件。 查看收敛之后的模型能量值的命令:tail OSZICAR。 学习VASP,推 … pick up address 意味
VASP输出文件OUTCAR OSZICAR - 哔哩哔哩
Web当ISMEAR等于其他的值时,Free energy TOTEN是与energy without entropy是不相等,则用. grep "energy without entropy" OUTCAR tail -1 energy without entropy = -42.90509080 energy (sigma->0) = -42.90421075. 在计算体系的结合能时,体系的总能取为energy without entropy后面的值。. WebApr 24, 2024 · grep "string from file" in subdirectories then copy the entire "folder". Find a string "required accuracy" in all files (file name: OUTCAR.txt) in all my subdirectories … WebNov 27, 2024 · reached required accuracy - stopping structural energy minimisation 我们知道,如果使用 grep reached OUTCAR 这个命令,我们会得到2个结果,一个是 aborting … pick up address 貿易