[Pw_forum] Error in routine scale_h (1)

Paolo Giannozzi giannozz at democritos.it
Sun Sep 23 22:19:05 CEST 2012

On Sep 23, 2012, at 16:43 , Alexey Akimov wrote:

> If i restart the calculations with the latest (most optimal)  
> configuration of the system and the same amount of memory  
> allocated, the further optimization can proceed some more time  
> (also ~50 - 70 steps) before next crash.

this should not happen, unless your optimization procedure keeps  
oscillating between large and
small volumes.

Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

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