[CP2K:10277] ROKS with DIAGONALIZATION and MIXING

[Krack Matthias (PSI)]

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 [mailto:cp... at googlegroups.com] 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<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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