[Wien] Different results with different versions of Wien2k

Abel Fenta fenta at ua.pt
Tue Mar 4 13:38:59 CET 2014


Dear Professor
I am running wien2k, version 2012 and 2013, on Ubuntu 12.04 operating system
and ifort 11.1 compiler.
My purpose is calculating EFG of graphene, with different ad-atoms, like Hg, In and Cd, on different sites. I use supercell 3x3x1.
Surprisingly I'm getting different values ​​for the energy using version 12 and 13? What can be happening in your opinion?
I send a graph of the energy as a function of distance from the Hg atom to graphene.
Thank you.

Best regards,
Abel Fenta
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