<div dir="ltr">Truly appreciated <br><br><br><br><div class="mt-signature">
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<span style="color:transparent;font-size:0">06/12/19, 12:21:56 AM</span>
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</div><img width="0" height="0" class="mailtrack-img" alt="" style="display:flex" src="https://mailtrack.io/trace/mail/bb6d7054503b49a2c634c67cba417a16d0d60be2.png?u=3834765"></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Jun 12, 2019 at 12:13 AM <<a href="mailto:tran@theochem.tuwien.ac.at">tran@theochem.tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Yes this is that. P1 means only one symmetry operation (identity) in<br>
struct file. The goal is to make all calculations<br>
(for the different directions) with the same struct file.<br>
<br>
<br>
On Tuesday 2019-06-11 17:07, Tuvshin D wrote:<br>
<br>
>Date: Tue, 11 Jun 2019 17:07:38<br>
>From: Tuvshin D <<a href="mailto:tuvshin1230@gmail.com" target="_blank">tuvshin1230@gmail.com</a>><br>
>Reply-To: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>><br>
>To: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>><br>
>Subject: Re: [Wien] Where am I making mistake in LDA+U MAE calculation<br>
><br>
>Thanks you sir, lowest symmetry in P1 means it's better to not group<br>
>individual atoms right? For my example of Sm2Fe17, I should make struct file<br>
>with 19 individual atoms instead of 5 that x symm of init generates to me<br>
>(or 8 in certain direction)<br>
><br>
>My inaccuracy comes from that my struct file changed in -so calculation.<br>
>Best way to prevent is use P1 with ungrouped all atoms, is it correct?<br>
><br>
><br>
><br>
><br>
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>Mailtrack 06/11/19, 11:51:42 PM<br>
>[5ecdf98e77e1337fcb068fb5d8e03e6b0c061794.png?u=3834765]<br>
><br>
>On Tue, Jun 11, 2019 at 11:29 PM Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>><br>
>wrote:<br>
> Definitely, MAE calculations should ALWAYS be done with ONE<br>
> struct file<br>
> of lowest symmetry (eventually in P1) to avoid any possible<br>
> biases.<br>
><br>
> Usually initso will change your struct file and reduce symmetry.<br>
> Take<br>
> the reduced symmetry file and put another magnetization<br>
> direction.<br>
> Repeat such that at the end no further symmetry change appears<br>
> in any of<br>
> your desired directions.<br>
><br>
> With this struct file do a non-SO calculation with -orb (PS: You<br>
> should<br>
> NEVER use -orb right after init_lapw, but always converge<br>
> first with<br>
> GGA, then create new dmatup/dn files (x lapwdm -up/dn); save and<br>
> then<br>
> continue with -orb.<br>
><br>
> Obviously, LDA+U can lead to different (meta-stable) solutions<br>
> and then<br>
> a comparison of total energies is not possible.<br>
><br>
> On 6/9/19 6:13 AM, Tuvshin D wrote:<br>
> > Dear WIEN2k users, while my normal MAE calculations are being<br>
> well<br>
> > achieved, LDA+U or inclusion of Orbital Potential methods<br>
> giving not so<br>
> > reliable results, makes me wonder if I'm doing correct or not.<br>
> I'd<br>
> > really appreciate if anyone with an experience on MAE<br>
> calculations make<br>
> > quick skim through my steps and point out where did I<br>
> went wrong. System<br>
> > is SmFe and calculating DM and U only on Sm atom. Full list of<br>
> my given<br>
> > commands are included.<br>
> ><br>
> > 1. I make directory, bring struct file and run (init_lapw)<br>
> > 2. Set proper case.indm case.indmc and case.inorb files and<br>
> run<br>
> > (runsp_lapw -p -orb -ec 0.000001 -cc 0.000001 -fc 0.001 -i 500<br>
> -NI)<br>
> > 3. After reached convergence, (save_lapw -d name) to save<br>
> results.<br>
> > 4. Make 2 new directory for each magnetization directions and<br>
> copy above<br>
> > result to them.<br>
> > 5. Run initso_lapw for setup on each of directions.<br>
> > 6. Now run (runsp_lapw -p -so -orb -ec 0.000001 -cc 0.000001<br>
> -fc 0.001<br>
> > -i 500 -NI)<br>
> > 7. Get MAE from difference between energy of 2 directions<br>
> (from bottom<br>
> > of case.scf) as -orb already calculated DM.<br>
> ><br>
> > Is there any wrong steps, if I were to run SO first then scf,<br>
> what would<br>
> > be its step, or should I include -orb after normal scf.<br>
> ><br>
> > Thanks for your kind attention, best of all.<br>
> ><br>
> ><br>
> ><br>
> ><br>
> > Mailtrack<br>
> ><<a href="https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=si" rel="noreferrer" target="_blank">https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=si</a><br>
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> gnaturevirality5&><br>
> > 06/09/19, 1:10:23 PM <br>
> ><br>
> ><br>
> > _______________________________________________<br>
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> ><br>
><br>
> --<br>
><br>
> P.Blaha<br>
> --------------------------------------------------------------------------<br>
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060<br>
> Vienna<br>
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
> Email: <a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.ac.at</a> WIEN2k:<br>
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