Question about minimumenergy in tutorial-5

mrkllntschpp / lammps-tutorials

LAMMPS tutorials for Beginners

334 stars 104 forks source link

Question about minimumenergy in tutorial-5 #10

Open Zhang-CMS opened 11 months ago

Zhang-CMS commented 11 months ago

Dear sir,

Thanks for your input file to calculate the energy of grain boundary. I have an question in tutorial-5. Why the minimumenergy is euqal to -3.36? This item should be the atomic energy in bulk. How did you get this value?

Kind regards, Meng Zhang