[Pw_forum] atomic position and cell parameters clarification
lorenzo.pedrazzetti at polimi.it
Wed Sep 7 14:24:13 CEST 2016
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.
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