[Pw_forum] enthalpy in damped dynamic

Stefano de Gironcoli degironc at sissa.it
Sun May 29 12:53:38 CEST 2011

On 05/29/2011 05:51 AM, Amin Torabi wrote:
> Dear all,
> When I use bfgs algorithm for ion_dynamics in vc-relax calculation, the
> enthalpy is calculated and can be found in the output file. However, it
> seems that no enthalpy information is provided when damped dynamics are
> used. Why is it so?
I think that what is printed as Etot is actually Enthalpy in the case of 
Stefano de Gironcoli - SISSA and DEMOCRITOS

> Thanks in advance,
> Amin
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