Hi Mike,
It's option c.) more or less. Of course, if you get numbers significantly different from zero, that means troubles with your calculations. For instance, MeshCutoff should be increased, or DM convergence should be tighter, or ... Regards, Roberto
Hi everyone, I have a question about the meaning of a line in SIESTA's output log. When forces are calculated, the printout includes the maximum force, the rms force, but also the total force on all atoms for each Cartesian direction. For example: ---------------------------------------- Tot -0.003119 -0.000275 0.001567 ---------------------------------------- Max 0.002436 Res 0.001033 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- My question is, what is the physical meaning of the total force information? Is it: a.) Actually related to the calculation of stress on the unit cell? b.) Merely reflective of a unit cell with stress? c.) Not physically meaningful, but indicative of some sort of numerical asymmetry? d.) Something else entirely? Thank you very kindly, Mike
