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<p class="MsoNormal">You can use P1 but it will be slow. Sm<sub>2</sub>Fe<sub>17</sub> is rhombohedral, so for anisotropy<o:p></o:p></p>
<p class="MsoNormal">The (1,-1,0) cell (rhombohedral coordinates) produced by initso and symmeto is the one to use.<o:p></o:p></p>
<p class="MsoNormal">See my comment of a few minutes ago.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black">Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Tuvshin D <tuvshin1230@gmail.com><br>
<b>Reply-To: </b>A users <wien@zeus.theochem.tuwien.ac.at><br>
<b>Date: </b>Tuesday, June 11, 2019 at 11:08 AM<br>
<b>To: </b>A users <wien@zeus.theochem.tuwien.ac.at><br>
<b>Subject: </b>[EXTERNAL] Re: [Wien] Where am I making mistake in LDA+U MAE calculation<o:p></o:p></span></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-bottom:12.0pt">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)<br>
<br>
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?<br>
<br>
<br>
<br>
<o:p></o:p></p>
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<p class="MsoNormal"><a href="https://mailtrack.io/?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality5&"><span style="color:windowtext;text-decoration:none"><span style="color:blue;border:solid windowtext 1.0pt;padding:0in"><img border="0" width="32" height="32" style="width:.3333in;height:.3333in" id="_x0000_i1026" src="cid:~WRD000.jpg" alt="Image removed by sender. Mailtrack"></span></span></a><o:p></o:p></p>
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<p class="MsoNormal"><span style="color:#777777">Sender notified by</span> <br>
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<span style="font-size:1.0pt">06/11/19, 11:51:42 PM</span> <o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">On Tue, Jun 11, 2019 at 11:29 PM Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>> wrote:<o:p></o:p></p>
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<p class="MsoNormal">Definitely, MAE calculations should ALWAYS be done with ONE struct file
<br>
of lowest symmetry (eventually in P1) to avoid any possible biases.<br>
<br>
Usually initso will change your struct file and reduce symmetry. Take <br>
the reduced symmetry file and put another magnetization direction. <br>
Repeat such that at the end no further symmetry change appears in any of <br>
your desired directions.<br>
<br>
With this struct file do a non-SO calculation with -orb (PS: You should <br>
NEVER use -orb right after init_lapw, but always converge first with <br>
GGA, then create new dmatup/dn files (x lapwdm -up/dn); save and then <br>
continue with -orb.<br>
<br>
Obviously, LDA+U can lead to different (meta-stable) solutions 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 well <br>
> achieved, LDA+U or inclusion of Orbital Potential methods giving not so <br>
> reliable results, makes me wonder if I'm doing correct or not. I'd <br>
> really appreciate if anyone with an experience on MAE calculations make <br>
> quick skim through my steps and point out where did I went wrong. System <br>
> is SmFe and calculating DM and U only on Sm atom. Full list of 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 run <br>
> (runsp_lapw -p -orb -ec 0.000001 -cc 0.000001 -fc 0.001 -i 500 -NI)<br>
> 3. After reached convergence, (save_lapw -d name) to save results.<br>
> 4. Make 2 new directory for each magnetization directions and 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 -fc 0.001 <br>
> -i 500 -NI)<br>
> 7. Get MAE from difference between energy of 2 directions (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, 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>
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> 06/09/19, 1:10:23 PM <br>
> <br>
> <br>
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-- <br>
<br>
P.Blaha<br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
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