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 th

Re: [Wien] Error for sphere overlapping

Hello Abo Thank you for your helpI updated software now i am running on Wien2k_14.2 when i run mini_position do i need to restore previous SCF calculation or It does new SCF itself ?Is there something to do with previous SCF calculation in the mini_position?I assuming "not" and created new sessi

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, y

[Wien] (no subject)

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