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 P/=0 stefano - Stefano de Gironcoli - SISSA and DEMOCRITOS
> Thanks in advance, > > > Amin > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110529/c1baaa2c/attachment.htm
