[Wien] MSR1a information request

[Luis Ogando]

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-marks at 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
>
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