[CP2K:10269] ROKS with DIAGONALIZATION and MIXING

[Krack Matthias (PSI)]

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
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