[Pw_forum] enthalpy in damped dynamic

Amin Torabi amin.torabi at gmail.com
Sun May 29 05:51:20 CEST 2011

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?

Thanks in advance,

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20110528/ae0ef0d3/attachment.html>

More information about the users mailing list