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  • Jilin University
  • ChangChun, China
  • 19:33 (UTC +08:00)

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KeouLee/README.md
  • Hi, I’m @KeouLee, I'm a student majoring in computational chemistry👋
  • I’m interested in dynamic simulation of condensed matter in atomic level
  • I’m currently learning machine learning, c++
  • plz reach me at keli22@mails.jlu.edu.cn 📫 Hello, I meet the same problem. And when I try to check convergence of virial (according to the dp tutorial https://tutorials.deepmodeling.com/en/latest/CaseStudies/Convergence-Test/Convergence-Test.html), I find that my VASP OUTCAR gives a 3x3 matrix for virial, how can I convert this matrix to a scalar just as the 'delta' plotted in the deepmd tutorials? Thanks in advance!

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