Re: [QE-users] Error regarding LDA+U+SOC calculation

Thank you Giuseppe Mattioli for this valuable information. Best Regards, Soumyakanta Panda Research Scholar Nano Magnetism and Magnetic Materials Laboratory IIT Bhubaneswar On Tue, Dec 22, 2020 at 5:15 PM Giuseppe Mattioli < giuseppe.matti...@ism.cnr.it> wrote: > > If you want to perform a

Re: [QE-users] PAW compensation charge density

For plotnum=0 the charge density in PAW includes only the "smooth" part that can be represented with plane waves. Atomic-like quantities that are represented on atom-centered radial grids can be added in two ways: - with code pp.x, using plotnum=17and a horribly dense FFT grid, or - using code

[QE-users] PAW compensation charge density

Dear QE users and developers, When we apply plotnum=0 in pp.x for PAW pseudopotential calculations, does the output density already include the atomic compensation charge density as well? If not, is there an option to get it? Thanks, Jingyang Wang Postdoctoral Fellow Stanford University

[QE-users] necessity of U for OER

Dear Expert QE users I need your input whether it is a good idea to apply U or not to my OER calculations of ZnO slab. I am not intended to produce the band gap. Your opinion will help me a lot. I am doing the calculations with Hubbard "U" but I am not able to apply dipole corrections

Re: [QE-users] Error regarding LDA+U+SOC calculation

If you want to perform a single-point (i.e., calculation = 'scf') LDA+U+SOC calculation, then remove tprnfor = .true. from your input file. If you want to optimize the geometry of your system (i.e., calculation = 'relax'), then you can first perform a relax calculation in a simplified

Re: [QE-users] Error regarding LDA+U+SOC calculation

Thank you Sorry but i don't know how to implement Hubbard forces with SOC. kindly suggest something to me. Best Regards, Soumyakanta Panda Research Scholar Nano Magnetism and Magnetic Materials Laboratory IIT Bhubaneswar On Tue, Dec 22, 2020 at 4:20 PM Iurii TIMROV wrote: > Dear Soumyakanta

Re: [QE-users] Error regarding LDA+U+SOC calculation

Dear Soumyakanta Panda, > So what should I change in my system and electron card to perform SOC+U > calculations ? You need to implement Hubbard forces with SOC. Otherwise, you can try to compute forces using finite differences. Iurii -- Dr. Iurii TIMROV Postdoctoral Researcher STI - IMX

Re: [QE-users] Error regarding LDA+U+SOC calculation

Thanks for your reply lurii I want to do SOC+U calculation and in my input file i have already given lda_plus_u_kind = 1 but it shows forces in lda+u are not implemented. So what should I change in my system and electron card to perform SOC+U calculations ? Best Regards, Soumyakanta Panda

Re: [QE-users] Error regarding LDA+U+SOC calculation

Dear Soumyakanta Panda, Hubbard forces are implemented for the case lda_plus_u_kind = 0 (and 2), but it contains neither SOC nor the noncollinear case. If you really need SOC, then you need to use lda_plus_u_kind = 1, and maybe you can try to compute forces with finite differences?

Re: [QE-users] Error regarding LDA+U+SOC calculation

Dear I want to run the scf with LDA+U+SOC but unfortunately it shows forces are not implemented yet with LDA+U. Here i am attaching my input file kindly suggest me the changes that i need to do. calculation = 'scf' prefix = 'Smo1_Sio1' tprnfor = .true. pseudo_dir = './', outdir= './out60/'

Re: [QE-users] Error regarding LDA+U+SOC calculation

Please add your name and affiliation when posting on this forum: https://www.quantum-espresso.org/forum > It shows - " forces in full LDA+U scheme are not yet implemented". This is not an error. I think that from the message above it is clear enough why you cannot computed forces with