<br>Hello, everybody,<br><br> I have a question. I relaxed a surface using 8x8x1 k-point mesh and 'm-v' smearing method with degauss=0.01 with criteria for forces 4.d-4 . Then I performed 'scf' calculation with increased number of k-points (12x12x1) and turn on an option 'tprnfor = .true.' in order to calculate forces. Forces are OK (all lower than
4.d-4). But when I perform 'scf' with occupation method 'tetrahedra' (other parameters are the same), forces on atoms are much higher (some of them are ~2.0d-3). Does it mean that geometry relaxation is not been completed?
<br><br>cheers,<br> Jess<br><br>