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

[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 changed in -so calculation.
Best way to prevent is use P1 with ungrouped all atoms, is it correct?




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06/11/19,
11:51:42 PM

On Tue, Jun 11, 2019 at 11:29 PM Peter Blaha <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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> > 06/09/19, 1:10:23 PM
> >
> >
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> --
>
>                                        P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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