[Wien] Where am I making mistake in LDA+U MAE calculation

Dear WIEN2k users, while my normal MAE calculations are being well achieved, LDA+U or inclusion of Orbital Potential methods giving not so reliable results, makes me wonder if I'm doing correct or not. I'd really appreciate if anyone with an experience on MAE calculations make quick skim through

Re: [Wien] Where am I making mistake in LDA+U MAE calculation

u should > NEVER use -orb right after init_lapw, but always converge first with > GGA, then create new dmatup/dn files (x lapwdm -up/dn); save and then > continue with -orb. > > Obviously, LDA+U can lead to different (meta-stable) solutions and then > a comparison of total energie

Re: [Wien] Where am I making mistake in LDA+U MAE calculation

at 12:13 AM wrote: > Yes this is that. P1 means only one symmetry operation (identity) in > struct file. The goal is to make all calculations > (for the different directions) with the same struct file. > > > On Tuesday 2019-06-11 17:07, Tuvshin D wrote: > > >Date: Tue,

[Wien] LAPWDM crashing on SOC calculation

Hello experts, i've been calculating MAE (Magnetic Anisotropy Energy) with energy difference of [111] and [11-2] direction with SOC calculation. Without U+ effect the MAE is found nicely, but with inclusion of -orb tag the [111] direction is running normally but [11-2] direction is constantly

Re: [Wien] LAPWDM crashing on SOC calculation

> PS: Otherwise, check erroro and outputdm* files for error messages. > > Am 10.05.2019 um 04:03 schrieb Tuvshin D: > > Hello experts, i've been calculating MAE (Magnetic Anisotropy Energy) > > with energy difference of [111] and [11-2] direction with SOC > > calculation.

Re: [Wien] LAPWDM crashing on SOC calculation

ochem.tuwien.ac.at>> > > wrote: > > > > Most likely, for M=(11-2) the symmetry is not correct anymore. > > > > Did you run initso (and symmetso) again for the new direction ? > > > > Or, better, do all directions with a "common&qu

[Wien] Where do one find spin orbit coupling contribution matrix

Dear Users, after spin orbit calculation of MCA is finished, where can I get orbital contribution matrix to see which atoms of the system gives most of anisotropic energy. Best, T. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] MAE ERROR

and ranges > too large." > > How can I solve this issue?? > > > > Best regards. > Thank you!! > Nileema Sharma > > > > > > > > > On Fri, Aug 30, 2019 at 10:27 AM Tuvshin D (mailto:tuvshin1...@gmail

Re: [Wien] MAE ERROR

Seems the main reason of bias in MAE calculation is you used very high symmetry in struct. It is recommended to run initso_lapw first to ensure our struct symmetry is lowest or just use lowest symmetry with P_1 (means doesn’t group any atoms). When we use high symmetry,