- 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!