You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
Can the force field be used to calculate the force of atoms and extract the FORCE_CONSTANTS_3RD? I tried to calculate the atomic force force of the structure after the disturbance with lammps and extract the force constant from it, but found that the extracted result was very different from that calculated by DFT. May I ask if this is because the force field does not support such calculation?
reacted with thumbs up emoji reacted with thumbs down emoji reacted with laugh emoji reacted with hooray emoji reacted with confused emoji reacted with heart emoji reacted with rocket emoji reacted with eyes emoji
-
Can the force field be used to calculate the force of atoms and extract the FORCE_CONSTANTS_3RD? I tried to calculate the atomic force force of the structure after the disturbance with lammps and extract the force constant from it, but found that the extracted result was very different from that calculated by DFT. May I ask if this is because the force field does not support such calculation?
Beta Was this translation helpful? Give feedback.
All reactions