Dear Prof. Paolo Giannozzi, ok, I'll run it in espresso-5.1.1 and get back to you. Thanks and regards, -- Rajdeep Banerjee PhD student JNCASR, Bangalore India -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150703/f019b827/attachment.html>