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 structure file we should use for the rest of the calculation ( for U + SO)? Do we have structure data for minimum energy written in a file, if so what is that? ( For my case I get the minimum E in between -3 and 0 volume changes. I believe I need to use the structure corresponds to that volume for next steps.) Thank you for your valuable advises. Jaya ________________________________________ From: Wien <[email protected]> on behalf of [email protected] <[email protected]> Sent: Wednesday, October 26, 2016 2:14 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] how to do Spin orbital coupling with hubbard U Hi, There is nothing wrong in your procedure. It's more a question of choosing the volume for the final calculation U+SOC. One may choose to do no geometry optimization and just use the experimental geometry. If no experimental geometry is available, then you need to calculate it, preferably (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: >Date: Tue, 25 Oct 2016 21:53:07 >From: "Ranasinghe, Jayangani" <[email protected]> >Reply-To: A Mailing list for WIEN2k users <[email protected]> >To: "[email protected]" <[email protected]> >Subject: [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 optimization. With > this I test for Rkmax and k mesh convergence. > 02. Next, the position optimization is done. > 03 Then I run scf with hubbard U ( from interface U+dm+spin polarized > selected). Do I need to do volume optimization and position optimization for > this step too? > 04 Finally I do scf run with ( SO coupling + U +dm + spin polarized). > > Can some one let me know if I am doing correct or please let me know the > correct way to do this. > > I appreciate your answer very much > Thank you > Jaya > > > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html > _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
