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

[Parker, David S.]

You can use P1 but it will be slow. Sm2Fe17 is rhombohedral, so for anisotropy
The (1,-1,0) cell (rhombohedral coordinates) produced by initso and symmeto is the one to use.
See my comment of a few minutes ago.

From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Tuvshin D <tuvshin1230 at gmail.com>
Reply-To: A users <wien at zeus.theochem.tuwien.ac.at>
Date: Tuesday, June 11, 2019 at 11:08 AM
To: A users <wien at zeus.theochem.tuwien.ac.at>
Subject: [EXTERNAL] 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 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 changed in -so calculation. Best way to prevent is use P1 with ungrouped all atoms, is it correct?



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On Tue, Jun 11, 2019 at 11:29 PM Peter Blaha <pblaha at theochem.tuwien.ac.at<mailto:pblaha at theochem.tuwien.ac.at>> wrote:
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 at the end no further symmetry change appears in any of
your desired directions.

With this struct file do a non-SO calculation with -orb (PS: You 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 energies is not possible.

On 6/9/19 6:13 AM, Tuvshin D wrote:
> 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 my steps and point out where did I went wrong. System
> is SmFe and calculating DM and U only on Sm atom. Full list of my given
> commands are included.
>
> 1. I make directory, bring struct file and run (init_lapw)
> 2. Set proper case.indm case.indmc and case.inorb files and run
> (runsp_lapw -p -orb -ec 0.000001 -cc 0.000001 -fc 0.001 -i 500 -NI)
> 3. After reached convergence, (save_lapw -d name) to save results.
> 4. Make 2 new directory for each magnetization directions and copy above
> result to them.
> 5. Run initso_lapw for setup on each of directions.
> 6. Now run (runsp_lapw -p -so -orb -ec 0.000001 -cc 0.000001 -fc 0.001
> -i 500 -NI)
> 7. Get MAE from difference between energy of 2 directions (from bottom
> of case.scf) as -orb already calculated DM.
>
> Is there any wrong steps, if I were to run SO first then scf, what would
> be its step, or should I include -orb after normal scf.
>
> Thanks for your kind attention, best of all.
>
>
>
>
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--

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
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