[CP2K:10277] ROKS with DIAGONALIZATION and MIXING

Xiaoming Wang wxia... at gmail.com
Fri May 4 15:03:29 UTC 2018


Thanks Matthias.

Best,
Xiaoming

On Friday, May 4, 2018 at 10:32:39 AM UTC-4, Matthias Krack wrote:
>
> Hi Xiaoming
>
>  
>
> I meant ROKS using MIXING works with diagonalisation and more recently 
> implemented mixing schemes might not consider ROKS. I guess a check is 
> missing somewhere, since you should not get a segfault error. And sure, 
> ROKS works with OT .
>
>  
>
> Matthias
>
>  
>
> *From:* cp... at googlegroups.com <javascript:> [mailto:
> cp... at googlegroups.com <javascript:>] *On Behalf Of *Xiaoming Wang
> *Sent:* 04 May 2018 15:15
> *To:* cp2k
> *Subject:* Re: [CP2K:10277] ROKS with DIAGONALIZATION and MIXING
>
>  
>
> Hi Matthias,
>
>  
>
> Thanks for your reply. Do you mean that ROKS may be not working with OT? 
> According to my experience, I never encountered problem for ROKS with OT.
>
>  
>
> Best,
>
> Xiaoming
>
> On Friday, May 4, 2018 at 4:02:29 AM UTC-4, Matthias Krack wrote:
>
> Hi Xiaoming
>
>  
>
> Indeed, ROKS is supposed to work only with diagonalisation. It was 
> implemented (long ago) before any g-space mixing technique was available. I 
> doubt that ROKS was ever tested or validated for these mixing methods, 
> since it is quite rarely used.
>
>  
>
> Best regards
>
>  
>
> Matthias
>
>  
>
> *From:* cp... at googlegroups.com [mailto:cp... at googlegroups.com] *On Behalf 
> Of *Xiaoming Wang
> *Sent:* 03 May 2018 21:30
> *To:* cp2k
> *Subject:* [CP2K:10269] ROKS with DIAGONALIZATION and MIXING
>
>  
>
> Hi All,
>
>  
>
> It seems that ROKS with DIAGONALIZATION works only with DIRECT_P_MIXING, 
>
> although the convergence is really bad. For any other mixing method, say 
> BROYDEN 
>
> and PULAY, I always got segfault error after the first iteration step. I 
> want to confirm 
>
> whether the above thing is true or not.
>
>  
>
> Best,
>
> Xiaoming
>
> -- 
> You received this message because you are subscribed to the Google Groups 
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an 
> email to cp2k+... at googlegroups.com.
> To post to this group, send email to cp... at googlegroups.com.
> Visit this group at https://groups.google.com/group/cp2k.
> For more options, visit https://groups.google.com/d/optout.
>
> -- 
> You received this message because you are subscribed to the Google Groups 
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an 
> email to cp2k+... at googlegroups.com <javascript:>.
> To post to this group, send email to cp... at googlegroups.com <javascript:>.
> Visit this group at https://groups.google.com/group/cp2k.
> For more options, visit https://groups.google.com/d/optout.
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180504/71540418/attachment.htm>


More information about the CP2K-user mailing list