Re: [Wien] how to do Spin orbital coupling with hubbard U

Once you know (from eplot) at which geometry E is the lowest, there is no other choice than to manually enter in case.struct the lattice constants and angles of that geometry. On Thursday 2016-10-27 20:07, Ranasinghe, Jayangani wrote: Date: Thu, 27 Oct 2016 20:07:43 From: "Ranasinghe,

Re: [Wien] how to do Spin orbital coupling with hubbard U

Dear Dr. Tran Thank you very much for clearing my doubt. I have one more question about selecting the volume (structure) for the final calculation. In the volume optimization, normally, we get a different volume than the original volume for the minimum energy from E Vs V plot. Then, which

Re: [Wien] how to do Spin orbital coupling with hubbard U

Dear Dr. Tran Thank you very much. From: Wien on behalf of t...@theochem.tuwien.ac.at Sent: Thursday, October 27, 2016 1:57 PM To: A Mailing list for WIEN2k users Subject: Re: