ROKS with DIAGONALIZATION and MIXING

Xiaoming Wang wxia... at gmail.com
Thu May 3 19:30:15 UTC 2018


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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180503/9a48a222/attachment.htm>


More information about the CP2K-user mailing list