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标题: 求助H原子在相邻桥位跃迁过渡态消虚频 [打印本页]

作者
Author: lijunwei21 时间: 2022-8-11 16:33
标题: 求助H原子在相邻桥位跃迁过渡态消虚频
跪求，过渡态消虚频。计算H原子在相邻桥位跃迁，但虚频验证，有两个虚频，无法消去，求帮帮孩子。同时vaspkit507无法进行下一步的处理。
(base) [l@Master ZPE]$ grep THz OUTCAR
1 f  = 47.929443 THz 301.149574 2PiTHz 1598.754090 cm-1 198.220315 meV
2 f/i= 4.817883 THz 30.271654 2PiTHz  160.707288 cm-1 19.925171 meV
3 f/i= 4.830132 THz 30.348614 2PiTHz  161.115855 cm-1 19.975827 meV
VASPKIT 507
-->> (01) Reading Structural Parameters from CONTCAR File...
Warning! Molecule was found periodic in the box!
  -->> (02) Analyzing Molecular Symmetry Information...
Molecular Symmetry is: Cs
Molecular symmetry is: Cs
  -->> (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!

作者
Author: lijunwei21 时间: 2022-8-12 12:09
求助，自顶一下

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