vktz 发表于 2021-12-17 18:19:57

507功能跑例子校正虚频输出为 No imaginary-freq to be corrected!

在expamle/thermo_correction/H2 文件夹运行507功能报下列信息，和网页提示不一致，已测试1.3.0和0.73版本。是否正常？https://tamaswells.github.io/VASPKIT_manual/manual0.73/vaspkit-manual-0.73.html#:~:text=%E7%9B%AE%E5%BD%95%E4%B8%8B%E5%B1%95%E7%A4%BA%E4%BA%86-,H2,-%E5%88%86%E5%AD%90%E7%9A%84%E8%99%9A

507
-->> (01) Reading Structural Parameters from CONTCAR File...
-->> (02) Analyzing Molecular Symmetry Information...
Molecular Symmetry is: D(inf)h
Molecular symmetry is: D(inf)h
-->> (03) Reading positions From CONTCAR File...
-->> (04) Reading Structural Parameters from CONTCAR File...
-->> (05) Reading Frequences From OUTCAR File...
Frequencies have excluded the rotational and translational ones!
No imaginary-freq to be corrected!



页: [1]
查看完整版本: 507功能跑例子校正虚频输出为 No imaginary-freq to be corrected!