[CP2K:9588] KEEP_ANGLES not possible in CELL_OPT using BFGS

[Krack Matthias (PSI)]

Hi Tobias

please, could you provide a test case as simple as possible which shows that bug. Which CP2K code version did you use?

Best regards

Matthias

From: cp... at googlegroups.com [mailto:cp... at googlegroups.com] On Behalf Of Tobias Binninger
Sent: 25 October 2017 17:18
To: cp2k
Subject: [CP2K:9588] KEEP_ANGLES not possible in CELL_OPT using BFGS

Hi,

there appears to be a bug connected with the KEEP_ANGLES option in CELL_OPT.
If I use BFGS as OPTIMIZER, then the cell angles change during the relaxation even if KEEP_ANGLES T is specified.

Best regards,
Tobias
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