[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 optimizatio

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

(but not necessarily ) with the same method used for the final calculation of the electronic structure. Note that with WIEN2k it is not possible to optimize the position of atoms with SOC since the forces are wrong with SOC. F. Tran On Tuesday 2016-10-25 21:53, Ranasinghe, Jayangani wrote: >D

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

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, Jayangani&quo

[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 http://zeus.theochem.tuwien.ac.

Re: [Wien] how to control occupancy matrix

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

Re: [Wien] how to control occupancy matrix

the system 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"

Re: [Wien] how to control occupancy matrix

atrix 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

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 form