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

[Wien] Partially Occupied Wyckoff site

Dear Wien2k community, I am working on an Iron Selenide superconductor with a formula (Li0.8Fe0.2)OHFeSe. The 5 Wyckoff positions are given below: [image: Inline image 1] My question is how can one include the Li/Fe1 contribution in the master case.struct file as the 3rd position is partially

Re: [Wien] Partially Occupied Wyckoff site

Dear Farshad, There is no way but using a supercell with 100 of these sites populated with 81 Li atoms and 19 Fe atoms. Otherwise, you have to use an approximate model of the real structure. HTH Pascal Le 1 juin 2015 à 15:48, Farshad Nejadsattari fneja...@uottawa.ca a écrit : Dear Wien2k

Re: [Wien] Partially Occupied Wyckoff site

Thank you Pascal for your kind response, I will try both ways to see what I get. regards, Farshad On Mon, Jun 1, 2015 at 10:03 AM, Pascal Boulet pascal.bou...@univ-amu.fr wrote: Dear Farshad, There is no way but using a supercell with 100 of these sites populated with 81 Li atoms and 19