[Wien] MSR1a information request

[Laurence Marks]

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 <lcodacal at 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-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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>>
>


-- 
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
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