Re: [Wien] restoring MSR1a

2016-01-20 Thread Luis Ogando 
Dear Professor Marks,

   Thank you very much !
   All the best,
 Luis


2016-01-20 11:37 GMT-02:00 Laurence Marks :

> I don't think you need anything more.
>
> As one caveat, the default save_lapw deletes the case.broyd* files so you
> will need to wait for the multisecant matrix to be reestablished before the
> calculation makes much progress, i.e. 4-8 iterations.
>
> ---
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> http://www.numis.northwestern.edu
> Corrosion in 4D http://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
> On Jan 20, 2016 06:39, "Luis Ogando"  wrote:
>
>> Dear Wien2k community,
>>
>>Just a quick question : considering that I am using MSR1a for an
>> optimization and I want to add more scf cycles using restore_lapw for a
>> previous optimization that did not converge but it was saved using
>> save_lapw, the default parameters for these commands are good enough or
>> should I include (and restore) any extra file in the "saved" directory ?
>>All the best,
>>Luis
>>
>>
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>
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[Wien] restoring MSR1a

2016-01-20 Thread Luis Ogando 
Dear Wien2k community,

   Just a quick question : considering that I am using MSR1a for an
optimization and I want to add more scf cycles using restore_lapw for a
previous optimization that did not converge but it was saved using
save_lapw, the default parameters for these commands are good enough or
should I include (and restore) any extra file in the "saved" directory ?
   All the best,
   Luis
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Re: [Wien] restoring MSR1a

2016-01-20 Thread Laurence Marks 
I don't think you need anything more.

As one caveat, the default save_lapw deletes the case.broyd* files so you
will need to wait for the multisecant matrix to be reestablished before the
calculation makes much progress, i.e. 4-8 iterations.

---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
http://www.numis.northwestern.edu
Corrosion in 4D http://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
On Jan 20, 2016 06:39, "Luis Ogando"  wrote:

> Dear Wien2k community,
>
>Just a quick question : considering that I am using MSR1a for an
> optimization and I want to add more scf cycles using restore_lapw for a
> previous optimization that did not converge but it was saved using
> save_lapw, the default parameters for these commands are good enough or
> should I include (and restore) any extra file in the "saved" directory ?
>All the best,
>Luis
>
>
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