KEEP_ANGLES not possible in CELL_OPT using BFGS

Tobias Binninger t... at zurich.ibm.com
Wed Oct 25 15:17:43 UTC 2017


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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