Ok. Perhaps I was wrong in understanding that MSR1a could be started without first using MSR1. Now I have started a scf calculation with MSR1 and low charge tolerance. If it converges then I will restart it with MSR1a. Cheers,
On 16 December 2014 at 15:05, Lyudmila Dobysheva <[email protected]> wrote: > > On 16.12.2014 13:51, Shafqat Hussain Shah wrote: > >> In my case when I am using >> MSR1a from the start I have following first and last twenty iterations >> > > And again: why you are using MSR1a from the start? This is wrong. Your > atoms are moved in the first iterations to an absolutely wrong positions, > and then very slow return to correct ones. > > > Best regards > Lyudmila Dobysheva > ------------------------------------------------------------------ > Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. > 426001 Izhevsk, ul.Kirova 132 > RUSSIA > ------------------------------------------------------------------ > Tel.:7(3412) 218988(office), 722529(Fax) > E-mail: [email protected], [email protected] (office) > [email protected] (home) > Skype: lyuka17 (home), lyuka18 (office) > http://fti.udm.ru/content/view/25/103/lang,english/ > ------------------------------------------------------------------ > _______________________________________________ > 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 > -- Dr. Shafqat Hussain Shah
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