[Wien] MSR1a information request

[Luis Ogando]

Dear Prof. Marks,

   I did new tests with the "problematic" system and I got some
"interesting" results.
   Roughly speaking, I have a set of case.struct files to optimise internal
parameters. I got them through "x optimize" using option 8 ( VARY C/A RATIO
and VOLUME (2D-case) (tetr and hex lattices) ) and I used the
"optimize.job" script to do the job.
   My results can be summarised as follows :

1) when I used "mini" and "clmextrapol" to generate the initial density for
a new case.struct from the "x optimize" set, everything went fine and I got
all structures optimised (internal parameters) without any error.

2) when I repeated the above calculation just changing "mini" by "MSR1a",
the calculation was stuck in the second case.struct. More specifically,
"mixer" kept running "forever" during the third SCF cycle.

3) when I restarted the last calculation just changing "clmextrapol" by
"dstart", everything went fine, without any error.

   It looks like there is an issue related to the starting density
("clmextrapol" x "dstart" ).
   I am using Wien2k-13.
   Please, fell free to ask for any additional information.
   All the best,
                  Luis


2014-09-17 11:10 GMT-03:00 Laurence Marks <L-marks at 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 <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
>>>
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
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>>> 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 at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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>
>
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