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<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; color: rgb(0, 0, 0);">
<span style="font-size: 11pt;"><br>
</span></div>
<div class="elementToProof"><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">I did self consistent calculations for each magnetization orientations</span></div>
<div class="elementToProof"><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);"><br>
</span></div>
<ol start="1" data-editing-info="{"orderedStyleType":3,"unorderedStyleType":1}" style="margin-block: 0px;">
<li style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; list-style-type: "1) "; color: rgb(0, 0, 0);">
<span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">in directory with name 100 run init_so_lapw </span></li><li style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; list-style-type: "2) "; color: rgb(0, 0, 0);">
<span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">choose [1 0 0] magnetization orientation</span></li><li style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; list-style-type: "3) "; color: rgb(0, 0, 0);">
<span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">copy directory to the new one with name 001</span></li><li style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; list-style-type: "4) "; color: rgb(0, 0, 0);">
<span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">in directory 001 rename names 100 to 001</span></li><li style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; list-style-type: "5) "; color: rgb(0, 0, 0);">
<span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">in directory 001 change magnetization orientation in 001.inso to 001</span></li><li style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; list-style-type: "6) "; color: rgb(0, 0, 0);">
<span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">runsp -so -orb -dm -p -ec 0.000001 -NI -i 200 on both directories</span>
<div style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; list-style-type: "6) "; color: rgb(0, 0, 0);">
<span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);"><br>
</span></div>
</li></ol>
<div><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">after finishing </span></div>
<div class="elementToProof"><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">for total energy</span></div>
<div class="elementToProof"><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">>grep :ENE case.scf</span></div>
<div class="elementToProof"><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">for band structure part</span></div>
<div class="elementToProof"><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">>grep EIGN case.scf</span></div>
<div class="elementToProof"><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);"><br>
</span></div>
<div class="elementToProof"><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">to increase k mesh </span></div>
<ol start="1" data-editing-info="{"orderedStyleType":3,"unorderedStyleType":1}" style="margin-block: 0px;">
<li style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; list-style-type: "1) "; color: rgb(0, 0, 0);">
<span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">go to directory 100<br>
</span></li><li style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; list-style-type: "2) "; color: rgb(0, 0, 0);">
<span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">x kgen -so</span></li><li style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; list-style-type: "3) "; color: rgb(0, 0, 0);">
<span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">cp 100.klist ../001/001.klist; cp 100.kgen ../001/001.kgen</span></li><li style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; list-style-type: "4) "; color: rgb(0, 0, 0);">
<div><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">runsp -so -orb -dm -p -ec 0.000001 -NI -i 200 on both directories</span></div>
</li></ol>
<div style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
<br>
</div>
<div><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">after finishing</span></div>
<div><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">for total energy</span></div>
<div><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">>grep :ENE case.scf</span></div>
<div><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">for band structure part</span></div>
<div><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">>grep EIGN case.scf</span></div>
<div><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);"><br>
</span></div>
<div><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);"><br>
</span></div>
<div class="elementToProof"><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 13px; color: rgb(0, 0, 0);">Dr. German D Samolyuk<br>
Materials Theory Group<br>
Materials Science & Technology Division<br>
Oak Ridge National Laboratory<br>
Post Office Box 2008<br>
Oak Ridge, TN 37831-6138<br>
(865) 241-5394<br>
(865) 241-3650 (FAX)<br>
</span></div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha <peter.blaha@tuwien.ac.at><br>
<b>Sent:</b> Wednesday, November 29, 2023 4:37 PM<br>
<b>To:</b> wien@zeus.theochem.tuwien.ac.at <wien@zeus.theochem.tuwien.ac.at><br>
<b>Subject:</b> Re: [Wien] [EXTERNAL] Re: YCo5 magnetic anisotropy calculations with GGA+U on Co</font>
<div> </div>
</div>
<div class="BodyFragment"><font size="2"><span style="font-size:11pt;">
<div class="PlainText">For Eigen you do just ONE iteration ?<br>
<br>
But how did you start the calculations ?<br>
<br>
I need your commands, exactly as you typed them (not only the last one, <br>
but all the essential history ...)<br>
<br>
Am 29.11.2023 um 21:07 schrieb Samolyuk, German D. via Wien:<br>
> I take last set from<br>
> >grep EIGEN case.scf<br>
> for two orientations<br>
> <br>
> The values in case.scf2up and case.scf2dn are the same<br>
> <br>
> Dr. German D Samolyuk<br>
> Materials Theory Group<br>
> Materials Science & Technology Division<br>
> Oak Ridge National Laboratory<br>
> Post Office Box 2008<br>
> Oak Ridge, TN 37831-6138<br>
> (865) 241-5394<br>
> (865) 241-3650 (FAX)<br>
> ------------------------------------------------------------------------<br>
> *From:* Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of <br>
> Peter Blaha <peter.blaha@tuwien.ac.at><br>
> *Sent:* Wednesday, November 29, 2023 2:57 PM<br>
> *To:* wien@zeus.theochem.tuwien.ac.at <wien@zeus.theochem.tuwien.ac.at><br>
> *Subject:* [EXTERNAL] Re: [Wien] YCo5 magnetic anisotropy calculations <br>
> with GGA+U on Co<br>
> Please list all the steps you do for the EBND calculation for the GGA+U<br>
> case.<br>
> I'd expect you do something wrong in this case.<br>
> <br>
> <br>
> Am 28.11.2023 um 20:22 schrieb Samolyuk, German D. via Wien:<br>
>> Dear colleagues,<br>
>> <br>
>> I'm calculating magnetic anisotropy in YCo5 within GGA+U approach with <br>
>> U-J=0.08 Ry Co d-states, wien2k_19.<br>
>> <br>
>> To obtain the MAE, K, value the fully self-consistent calculations were <br>
>> executed for in plane and along z-axis magnetic moment orientation. the <br>
>> self-consistency is important for case of GGA+U.<br>
>> Three sets of calculations were executed 1) keep 8 symmetry operation <br>
>> obtained for [100] moment orientation, 2) keep 8 symmetry operations <br>
>> obtained for [110] operations, 3) one E symmetry operation - full BZ <br>
>> integration.<br>
>> The MAE energy is calculated 1) as total energy difference 2) as a <br>
>> difference of band structure energy, EBND.<br>
>> <br>
>> Following results were obtained:<br>
>> >1)<br>
>> 100 - 8 SYM OP:<br>
>> nk=16x16x17-5000: K = 6.53575196338352 meV/fu<br>
>> nk=18x18x20-7000: K = 6.49467997718602 meV/fu<br>
>> nk=16x16x17-5000: K = 15.4869591999841 meV/fu - EBND<br>
>> nk=18x18x20-7000: K = -5.33487200008267 meV/fu - EBND<br>
>> >2)<br>
>> [110] - 8 SYM OP:<br>
>> 16x16x17-5000: K = 6.56594401516486 meV/fu<br>
>> 18x18x20-7000: K = 6.47836000134703 meV/fu<br>
>> 16x16x17-5000: K = 23.350166399905 meV/fu - EBND<br>
>> 18x18x20-7000: K = 24.0896663999706 meV/fu - EBND<br>
>> >3)<br>
>> FBZ - 1 SYM OP:<br>
>> 16x16x17-5000: K = 6.48733603011351 meV/fu<br>
>> 18x18x20-7000: K = 6.45932000479661 meV/fu<br>
>> 16x16x17-5000: K = -23.4508200001642 meV/fu - EBND<br>
>> 18x18x20-7000: K = -14.726882399907 meV/fu - EBND<br>
>> <br>
>> The total energy results for MAE, K, are well converged and insensitive <br>
>> to in-plane magnetization orientation.<br>
>> While, K value calculated from band structure energy, EBND, behaved strange.<br>
>> Expectedly, both ways of K calculation gives close result for regular <br>
>> GGA (the force theorem).<br>
>> <br>
>> Do you know what is source of such irregular EBND difference behavior <br>
>> for GGA+U calculaions?<br>
>> Thank you,<br>
>> <br>
>> German<br>
>> <br>
>> <br>
>> Dr. German D Samolyuk<br>
>> Materials Theory Group<br>
>> Materials Science & Technology Division<br>
>> Oak Ridge National Laboratory<br>
>> Post Office Box 2008<br>
>> Oak Ridge, TN 37831-6138<br>
>> (865) 241-5394<br>
>> (865) 241-3650 (FAX)<br>
>> <br>
>> _______________________________________________<br>
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> <br>
> -- <br>
> --------------------------------------------------------------------------<br>
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
> Phone: +43-1-58801-165300<br>
> Email: peter.blaha@tuwien.ac.at WIEN2k: <br>
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