;> >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
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
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
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
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
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
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