[CP2K:10269] ROKS with DIAGONALIZATION and MIXING

[Xiaoming Wang]

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 <javascript:> [mailto:
> cp... at googlegroups.com <javascript:>] *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
>
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