Dear Prof. Marks, I found my mistake ! Thank you for your attention ! All the best, Luis
2014-09-17 11:10 GMT-03:00 Laurence Marks <l-ma...@northwestern.edu>: > A small discriepancy (grep -e :NEC03 case.scf) would be > :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1960.00000 1959.98254 Valence > i.e. around 0.0175 > > > A large one would be > :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1960.00000 1959.68254 Valence > i.e. around 0.3175 > > A difference of 2.15 says that there is something going very badly wrong. > Check first that :NEC01 shows only a small difference. If that is fine and > other things are fine reduce the trust step in case.inM from 0.35 to 0.1. > > I perhaps have a cure, but it needs testing and may turn out not to be a > cure. > > > > > > On Wed, Sep 17, 2014 at 8:48 AM, Luis Ogando <lcoda...@gmail.com> wrote: > >> Dear Prof. Marks, >> >> What do you mean with "a large discrepancy in the new charge density" >> ? >> I am facing some problems with a change in :NEC03 around 2.15. Would >> this be the case ? >> All the best, >> Luis >> PS: I am using Wien2k-13 >> >> 2014-09-16 9:42 GMT-03:00 Laurence Marks <l-ma...@northwestern.edu>: >> >>> I have a suspicion that for some systems MSR1a does not do so well and >>> it is associated with a large discrepancy in the new charge density >>> (:NEC03). This may be a source of problems, or just a symptom. If you have >>> cases where MSR1a was not bahaving so well can you please check this and >>> let me know. Thanks. >>> >>> N.B., not sure what I can do about this, but identifying an issue is >>> always the first step. >>> >>> ___________________________ >>> Professor Laurence Marks >>> Department of Materials Science and Engineering >>> Northwestern University >>> www.numis.northwestern.edu >>> MURI4D.numis.northwestern.edu >>> Co-Editor, Acta Cryst A >>> "Research is to see what everybody else has seen, and to think what >>> nobody else has thought" >>> Albert Szent-Gyorgi >>> >>> _______________________________________________ >>> 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 >>> >>> >> > > > -- > Professor Laurence Marks > Department of Materials Science and Engineering > Northwestern University > www.numis.northwestern.edu > Corrosion in 4D: MURI4D.numis.northwestern.edu > Co-Editor, Acta Cryst A > "Research is to see what everybody else has seen, and to think what nobody > else has thought" > Albert Szent-Gyorgi > > _______________________________________________ > 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 > >
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