I am beginner of quantum espresso. I am trying to calculate the lattice constant for zinc oxide graphitic and wurtzitic structure . I am using a script for that. But I have to see each and every file to check the energy and to decide which one is minimum. Can you guys please help me to get a shortcut for this I mean after running a loop I get a minimum energy file instead of doing it manually and then deciding which lattice parammeters fits to minimum energy..
Thanks in advance. Mohnish Pandey -- Mohnish Pandey Y6262,4th Year Undergraduate, Department of Chemical Engineering, IIT KANPUR -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091026/d40da90d/attachment.htm
