[Wien] MSR1a information request

[Laurence Marks]

Without knowing exactly what this is, almost certainly this is clmextrapol
related, perhaps no prior data from lstart. I am 99% certain it is not a
mixer bug. If there are NaN in the density files things can go wrong in the
mixer, perhaps an infinite loop. That is something which is very hard to
code to avoid.
On Sep 18, 2014 1:35 PM, "Luis Ogando" <lcodacal at gmail.com> wrote:

>       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
>>>>
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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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>>
>
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