Hi Paolo, Thank you very much for your reply. What does "IIRC" mean?
According to your message, I guess Espresso uses the alat value at the begining to get the cell parameter, then always uses the cell parameter for all calculations. If this this case, you might modify the code for outputting informations such that the alat value is consistent with the new cell parameter. If it is hard to modify the code, I am wondering if it is possible to add a note in the documentation. BTW, the documentation is very helpful. Thank you for the good work. One more suggestion for the documentation, could you please add reference link (or just paper info) inside the documentation. Have a nice weekend, Dongsheng -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130518/42bddf13/attachment.html
