[Pw_forum] atomic position and cell parameters clarification

Lorenzo Pedrazzetti lorenzo.pedrazzetti at polimi.it
Wed Sep 7 14:24:13 CEST 2016

Good afternoon,

I am a very new QE-PW user and i am badly stuck with the ibrav = 0 option to introduce a conventional cell. By now i have tride with Copper without any meaningfull result.

I would like to understand how data have to be put in order to perform a calculation using ibrav = 0 or, eventually, a simple example of how the input should be compiled in order to do so. Copper would be a good starting point.

I would like to thanks whoever is going to answer for the collaboration and the immense aid to my work.

Best regards,

Lorenzo Pedrazzetti.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160907/71e079c0/attachment.html>

More information about the users mailing list