++++++++++++++++++++++++++++++++++++++++++++++++ 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 [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
