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

2019-06-13 Thread Ahmad Asali
;> >Date: Tue, 11 Jun 2019 17:07:38 >> >From: Tuvshin D >> >Reply-To: A Mailing list for WIEN2k users < >> wien@zeus.theochem.tuwien.ac.at> >> >To: A Mailing list for WIEN2k users >> >Subject: Re: [Wien] Where am I making mistake in LDA+U MAE ca

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

2019-06-11 Thread Tuvshin D
11 Jun 2019 17:07:38 > >From: Tuvshin D > >Reply-To: A Mailing list for WIEN2k users < > wien@zeus.theochem.tuwien.ac.at> > >To: A Mailing list for WIEN2k users > >Subject: Re: [Wien] Where am I making mistake in LDA+U MAE calculation > > > >Thanks you

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

2019-06-11 Thread tran
list for WIEN2k users To: A Mailing list for WIEN2k users Subject: Re: [Wien] Where am I making mistake in LDA+U MAE calculation Thanks you sir, lowest symmetry in P1 means it's better to not group individual atoms right? For my example of Sm2Fe17, I should make struct file with 19 individual

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

2019-06-11 Thread Tuvshin D
Thanks you sir, lowest symmetry in P1 means it's better to not group individual atoms right? For my example of Sm2Fe17, I should make struct file with 19 individual atoms instead of 5 that x symm of init generates to me (or 8 in certain direction) My inaccuracy comes from that my struct file

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

2019-06-11 Thread Peter Blaha
Definitely, MAE calculations should ALWAYS be done with ONE struct file of lowest symmetry (eventually in P1) to avoid any possible biases. Usually initso will change your struct file and reduce symmetry. Take the reduced symmetry file and put another magnetization direction. Repeat such that

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

2019-06-08 Thread Tuvshin D
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