I also asume that you are constraining positions in case.inM . There are of course cases where constraining atomic positions makes a lot of sense, but in any case if a scheme offers a feature, it should work.
And in fact, it works perfectly well with MSR1a. We use it often and it does NOT prevent the automatic stop. I guess you are fooled by the fact that the forces on the other atoms might already be smaller than the convergence criterium, however, MSR1a still moves around the positions of some atoms and if the movement is too large, the convergence criterium is not fulfilled. You can see this in the :FR label This feature is in particular useful if there is a soft potential energy landscape and small forces move atoms a long way. In this way "false" convergence is circumvented. You can always change to MSR1 by using touch .minstop and it will continue to fully converge the forces at fixed positions. Eventually you may observe that the converged forces are bigger than the threshold and the small non-scf forces came from a balance of non-scf and atomic movements. Am 13.05.2014 16:36, schrieb Salman Zarrini:
++++++++++++++++++++++++++++++++++++++++++++++++ Dear Wien2k user, All the convergence criteria including energy, charge and total force on all the free atoms have already met their thresholds in my MSR1a calculation, however, the total force on all the frozen atoms are far away from the force convergence threshold, and so, the job is still running. So, I was wondering if the frozen atoms are included from force convergence in a MSR1a minimization? If so, is there any way to exclude frozen atoms and if does it make sense? Cheers, Salman Zarrini ++++++++++++++++++++++++++++++++++++++++++++++++ _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
-- ----------------------------------------- Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at ----------------------------------------- _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
