Hi Roberto, Thanks very much! One less mystery.
Mike On Nov 1, 2011, at 10:09 AM, R.C.Pasianot wrote: > > 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 >>
