[Wien] (no subject)

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Re: [Wien] Error for sphere overlapping

As the error indicates, there is a problem with the contents of the c-mini.in0 file. Without seeing what is in c-mini.in0, it is hard to know what is wrong. The case.in0 format has changed between 13.1 and 14.2. The functionals used to be specified with a number like 13 for PBE, but now

Re: [Wien] Partially Occupied Wyckoff site

Thank you dear Xavier for your kind assistance. regards, Farshad On Mon, Jun 1, 2015 at 1:11 PM, Xavier Rocquefelte xavier.rocquefe...@univ-rennes1.fr wrote: Dear Farshad, As mentionned by Pascal you must use a supercell. For instance, if you use a small supercell with 2a x 2b x c, you