Re: [Wien] how to control occupancy matrix

occupancy matrix Obviously, the dmat numbers are complex, i.e. you have the real and imaginary part of each element in case.dmatup/dn and thus 14 numbers in each row. Am 31.07.2019 um 01:54 schrieb Ranasinghe, Jayangani: > Dear Wien2k community > > > I couldn't fully understand the format of

Re: [Wien] how to control occupancy matrix

Obviously, the dmat numbers are complex, i.e. you have the real and imaginary part of each element in case.dmatup/dn and thus 14 numbers in each row. Am 31.07.2019 um 01:54 schrieb Ranasinghe, Jayangani: > Dear Wien2k community > > > I couldn't fully understand the format of ca

Re: [Wien] how to control occupancy matrix

to have the chosen occupation. 4) Save the calculation with save_lapw 5) Do the final calculation with -orb: runsp_lapw -orb ... F. Tran On Friday 2019-07-26 13:35, Ranasinghe, Jayangani wrote: >Date: Fri, 26 Jul 2019 13:35:23 >From: "Ranasinghe, Jayangani" >Repl

Re: [Wien] how to control occupancy matrix

ith save_lapw 5) Do the final calculation with -orb: runsp_lapw -orb ... F. Tran On Friday 2019-07-26 13:35, Ranasinghe, Jayangani wrote: >Date: Fri, 26 Jul 2019 13:35:23 >From: "Ranasinghe, Jayangani" >Reply-To: A Mailing list for WIEN2k users >To: "wien@zeus.theochem

[Wien] how to control occupancy matrix

Dear wien2k community What is the procedure to control the occupancy matrix in Wien2k to tackle the meta-stable states of f-electron system? Thank you Jayangani ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

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

t: 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:

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

OC. F. Tran On Tuesday 2016-10-25 21:53, Ranasinghe, Jayangani wrote: >Date: Tue, 25 Oct 2016 21:53:07 >From: "Ranasinghe, Jayangani" <jir...@mail.usask.ca> >Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> >To: "wien@zeus.theo

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

Dear WIEN2k users For my system I need to add all Hubbard U + spin polarization + Spin orbital coupling. I need to be sure whether I am doing it wright way. I m doing it as given below. Please correct me if I am doing it wrong 01. Initialize with spin polarization and then do volume