<div dir="ltr"><div>Oh, that's great! Since I am using a supercell which is a 2x2 repetition of the unit cell for Cu2N (which is, itself, built upon a 2x2 repetition of the Cu(100) slab without N atoms), I suppose I won't have to go much further than the k-point sampling I am currently using for the non-spin-polarized relaxation of the supercell. I will, however, perform convergence tests.</div><div><br></div><div>Merci beaucoup for the comments!</div><div><br></div><div>Best,</div><div><br></div><div>Marcos<br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Jul 12, 2018 at 1:57 PM, BARRETEAU Cyrille <span dir="ltr"><<a href="mailto:cyrille.barreteau@cea.fr" target="_blank">cyrille.barreteau@cea.fr</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
<div style="direction:ltr;font-family:Times New Roman;color:#000000;font-size:10pt">
<div>For the Co slab of the example I would suggest 20x20x1 kpoints for scf (no SOC) calculation and 40x40x1 kpoints for the nscf (with SOC) calculations.</div>
<div>But you should check convergence.<br>
</div>
<div><br>
</div>
<div>For bulk calculations MAE is extremely complicated to extract since in cubic systems the MAE is of the order of 10^(-5)eV!!! Almost impossible to achieve a converged result!</div><span class="">
<div><br>
</div>
<div>Cyrille<br>
</div>
<div><br>
</div>
<div><br>
<div style="font-family:Tahoma;font-size:13px">
<div style="font-family:Tahoma;font-size:13px">
<div style="font-family:Tahoma;font-size:13px">
<div style="font-family:Tahoma;font-size:13px">
<div style="font-family:Tahoma;font-size:13px">
<div style="font-family:Tahoma;font-size:13px">
<div style="font-family:Tahoma;font-size:13px">
<div style="font-family:Tahoma;font-size:13px">
<div style="font-family:Tahoma;font-size:13px">
<div style="font-family:Tahoma;font-size:13px">
<div style="font-family:Tahoma;font-size:13px">
<div style="font-family:Tahoma;font-size:13px">
<div style="font-family:Tahoma;font-size:13px">
<div style="font-family:Tahoma;font-size:13px">
<div style="font-family:Tahoma;font-size:13px">
<div style="font-family:Tahoma;font-size:13px"><font size="2">========================<br>
</font>
<div style="font-family:Tahoma;font-size:13px">
<div style="font-family:Tahoma;font-size:13px">
<div style="font-family:Tahoma;font-size:13px"><font size="2"></font>
<div style="font-family:Tahoma;font-size:13px"><font size="2"></font>
<div style="font-family:Tahoma;font-size:13px"><font size="2"></font>
<div style="font-family:Tahoma;font-size:13px"><b>Cyrille Barreteau</b><br>
<div style="font-family:Tahoma;font-size:13px">
<div style="font-family:Tahoma;font-size:13px"><font size="2"><font face="Times New Roman">CEA Saclay<span style="background-color:white"></span></font><font face="Times New Roman">,
</font><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman">IRAMIS,</font> SPEC</font></font><font face="Times New Roman"><font face="Times New Roman"><span style="background-color:white"> Bat. 771<br>
</span></font>91191 Gif sur Yvette Cedex<span style="background-color:white"></span>, FRANCE
</font><br>
<font face="Times New Roman"><font face="Times New Roman">~~~~~~~~~~~~~~~~~~~~~~~~~~~~</font><br>
</font><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman">+33 1 69 08 38 56 /</font></font></font><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman">+33
6 47 53 66 52 (mobile) </font></font></font> </font></font></font><br>
<font face="Times New Roman">email: <a href="mailto:cyrille.barreteau@cea.fr" target="_blank">cyrille.barreteau@cea.fr</a> </font><font face="Times New Roman"><br>
Web: <a href="http://iramis.cea.fr/Pisp/cyrille.barreteau/" target="_blank">http://iramis.cea.fr/Pisp/<wbr>cyrille.barreteau/</a></font><font size="2"><br>
</font><font size="2">========================</font></div>
</div>
</div>
</div>
<span style="background-color:white;font-family:Times New Roman"><font size="2" color="black"><span dir="ltr" style="font-size:10pt"><font size="2"><span style="font-size:16px"></span></font></span></font></span></div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</span><div style="font-family:Times New Roman;color:#000000;font-size:16px">
<hr>
<div id="m_303659787130567627divRpF489158" style="direction:ltr"><font size="2" face="Tahoma" color="#000000"><span class=""><b>De :</b> users [<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-<wbr>espresso.org</a>] de la part de Marcos Veríssimo Alves [<a href="mailto:marcos.verissimo.alves@gmail.com" target="_blank">marcos.verissimo.alves@gmail.<wbr>com</a>]<br>
</span><b>Envoyé :</b> jeudi 12 juillet 2018 13:32<div><div class="h5"><br>
<b>À :</b> Quantum Espresso users Forum<br>
<b>Objet :</b> Re: [QE-users] Magnetic anisotropy energy in QE 6.3<br>
</div></div></font><br>
</div><div><div class="h5">
<div></div>
<div>
<div dir="ltr">
<div>Thanks for the tip, Cyrille. Should it be increased in the SCF calculation or in the NSCF one? I would suppose the latter, but of course it's good to hear the opinion of an expert before wasting human and computer time.<br>
</div>
<div><br>
</div>
<div>Indeed, there's this paper by Daalderop et al. for bulk Fe, Ni and Co (if I'm not mistaken) where they highlight this - 100^3 k-points! I suppose that this would be equivalent to having a 100 x 100 x 100 Monkhorst-Pack grid?<br>
</div>
<div><br>
</div>
<div>From your experience, maybe you could comment on the number of k-points needed for my particular calculations. The system am working on is a Fe adatom on a Cu2N surface over Cu(100). I am using a quite large vacuum layer, of about 18 Ang, along the z direction
of a tetragonal cell - would a dense mesh of k-points then need to be considered only for the kx and ky directions of the BZ?
<br>
</div>
<div><br>
</div>
<div>Best,</div>
<div><br>
</div>
<div>Marcos<br>
</div>
<div><br>
</div>
<div><br>
</div>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Thu, Jul 12, 2018 at 12:22 PM, BARRETEAU Cyrille <span dir="ltr">
<<a href="mailto:cyrille.barreteau@cea.fr" rel="noopener noreferrer" target="_blank">cyrille.barreteau@cea.fr</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
<div style="direction:ltr;font-family:Times New Roman;color:#000000;font-size:10pt">
<div>Of course to get reliable magnetic anisotropy you should drastically increase the number of Kpoints with respect to the example..</div>
<span>
<div><br>
</div>
<div>Cyrille<br>
</div>
<div><br>
<div style="font-family:Tahoma;font-size:13px">
<div style="font-family:Tahoma;font-size:13px">
<div style="font-family:Tahoma;font-size:13px">
<div style="font-family:Tahoma;font-size:13px">
<div style="font-family:Tahoma;font-size:13px">
<div style="font-family:Tahoma;font-size:13px">
<div style="font-family:Tahoma;font-size:13px">
<div style="font-family:Tahoma;font-size:13px">
<div style="font-family:Tahoma;font-size:13px">
<div style="font-family:Tahoma;font-size:13px">
<div style="font-family:Tahoma;font-size:13px">
<div style="font-family:Tahoma;font-size:13px">
<div style="font-family:Tahoma;font-size:13px">
<div style="font-family:Tahoma;font-size:13px">
<div style="font-family:Tahoma;font-size:13px">
<div style="font-family:Tahoma;font-size:13px"><font size="2">========================<br>
</font>
<div style="font-family:Tahoma;font-size:13px">
<div style="font-family:Tahoma;font-size:13px">
<div style="font-family:Tahoma;font-size:13px"><font size="2"></font>
<div style="font-family:Tahoma;font-size:13px"><font size="2"></font>
<div style="font-family:Tahoma;font-size:13px"><font size="2"></font>
<div style="font-family:Tahoma;font-size:13px"><b>Cyrille Barreteau</b><br>
<div style="font-family:Tahoma;font-size:13px">
<div style="font-family:Tahoma;font-size:13px"><font size="2"><font face="Times New Roman">CEA Saclay<span style="background-color:white"></span></font><font face="Times New Roman">,
</font><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman">IRAMIS,</font> SPEC</font></font><font face="Times New Roman"><font face="Times New Roman"><span style="background-color:white"> Bat. 771<br>
</span></font>91191 Gif sur Yvette Cedex<span style="background-color:white"></span>, FRANCE
</font><br>
<font face="Times New Roman"><font face="Times New Roman">~~~~~~~~~~~~~~~~~~~~~~~~~~~~</font><br>
</font><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman">+33 1 69 08 38 56 /</font></font></font><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman">+33
6 47 53 66 52 (mobile) </font></font></font> </font></font></font><br>
<font face="Times New Roman">email: <a href="mailto:cyrille.barreteau@cea.fr" rel="noopener noreferrer" target="_blank">
cyrille.barreteau@cea.fr</a> </font><font face="Times New Roman"><br>
Web: <a href="http://iramis.cea.fr/Pisp/cyrille.barreteau/" rel="noopener noreferrer" target="_blank">
http://iramis.cea.fr/Pisp/cyri<wbr>lle.barreteau/</a></font><font size="2"><br>
</font><font size="2">========================</font></div>
</div>
</div>
</div>
<span style="background-color:white;font-family:Times New Roman"><font size="2" color="black"><span dir="ltr" style="font-size:10pt"><font size="2"><span style="font-size:16px"></span></font></span></font></span></div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</span>
<div style="font-family:Times New Roman;color:#000000;font-size:16px">
<hr>
<div id="m_303659787130567627m_-8278252538347309464divRpF542968" style="direction:ltr"><font size="2" face="Tahoma" color="#000000"><b>De :</b> users [<a href="mailto:users-bounces@lists.quantum-espresso.org" rel="noopener noreferrer" target="_blank">users-bounces@lists.quantum-e<wbr>spresso.org</a>]
de la part de Marcos Veríssimo Alves [<a href="mailto:marcos.verissimo.alves@gmail.com" rel="noopener noreferrer" target="_blank">marcos.verissimo.alves@gmail.<wbr>com</a>]<br>
<b>Envoyé :</b> jeudi 12 juillet 2018 12:10
<div>
<div class="m_303659787130567627h5"><br>
<b>À :</b> Quantum Espresso users Forum<br>
<b>Objet :</b> Re: [QE-users] Magnetic anisotropy energy in QE 6.3<br>
</div>
</div>
</font><br>
</div>
<div>
<div class="m_303659787130567627h5">
<div></div>
<div>
<div dir="auto">Hello Cyrille and Paolo,
<div dir="auto"><br>
</div>
<div dir="auto">Thanks for the quick response. I was interested really about the inner workings, which should be described in the paper that Cyrille mentioned. I will take a look at it. The actual execution of the calculation should be quite straightforward,
from what I saw yesterday in the examples folder.</div>
<div dir="auto"><br>
</div>
<div dir="auto">Once again, thanks to both of you for the response. If I run into any problems I'll ask, but hopefully all will be fine.</div>
<div dir="auto"><br>
</div>
<div dir="auto">Best,</div>
<div dir="auto"><br>
</div>
<div dir="auto">Marcos</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr">Em qui, 12 de jul de 2018 10:37, BARRETEAU Cyrille <<a href="mailto:cyrille.barreteau@cea.fr" rel="noopener noreferrer" target="_blank">cyrille.barreteau@cea.fr</a>> escreveu:<br>
</div>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
<div style="direction:ltr;font-family:Times New Roman;color:#000000;font-size:10pt">
<div>Hi Marcos</div>
<div><br>
</div>
<div>The implementation of the Force Theorem has been described in the following paper:<br>
</div>
<div><a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.90.205409" rel="noreferrer" target="_blank">https://journals.aps.org/prb/a<wbr>bstract/10.1103/PhysRevB.90.20<wbr>5409</a></div>
<div><br>
</div>
<div>The procedure is the following:</div>
<div>first perform a scf calculation with scalar relativistic pseudo</div>
<div>then perform nscf calculation with fully relativistic pseudo (option lforcet=.true., nosym=.true') starting from previous scf charge (startingpot='file') with various spin orientations (theta=0,90 for example)</div>
<div>Finally perform a projwfc calculation with lforcet=.true. and the value of the Fermi level from the nscf calculation (same ef_0 for all calculations).<br>
</div>
<div><br>
</div>
<div>Then you get a file with the energy decomposed over the various atoms and orbitals of the system..</div>
<div>The anisotropy is obtained by difference between the different spin orientations.<br>
</div>
<div><br>
</div>
<div>hope it helps..</div>
<div><br>
</div>
<div>Cyrille<br>
</div>
<div><br>
</div>
<div><br>
<div style="font-family:Tahoma;font-size:13px">
<div style="font-family:Tahoma;font-size:13px">
<div style="font-family:Tahoma;font-size:13px">
<div style="font-family:Tahoma;font-size:13px">
<div style="font-family:Tahoma;font-size:13px">
<div style="font-family:Tahoma;font-size:13px">
<div style="font-family:Tahoma;font-size:13px">
<div style="font-family:Tahoma;font-size:13px">
<div style="font-family:Tahoma;font-size:13px">
<div style="font-family:Tahoma;font-size:13px">
<div style="font-family:Tahoma;font-size:13px">
<div style="font-family:Tahoma;font-size:13px">
<div style="font-family:Tahoma;font-size:13px">
<div style="font-family:Tahoma;font-size:13px">
<div style="font-family:Tahoma;font-size:13px">
<div style="font-family:Tahoma;font-size:13px"><font size="2">========================<br>
</font>
<div style="font-family:Tahoma;font-size:13px">
<div style="font-family:Tahoma;font-size:13px">
<div style="font-family:Tahoma;font-size:13px"><font size="2"></font>
<div style="font-family:Tahoma;font-size:13px"><font size="2"></font>
<div style="font-family:Tahoma;font-size:13px"><font size="2"></font>
<div style="font-family:Tahoma;font-size:13px"><b>Cyrille Barreteau</b><br>
<div style="font-family:Tahoma;font-size:13px">
<div style="font-family:Tahoma;font-size:13px"><font size="2"><font face="Times New Roman">CEA Saclay<span style="background-color:white"></span></font><font face="Times New Roman">,
</font><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman">IRAMIS,</font> SPEC</font></font><font face="Times New Roman"><font face="Times New Roman"><span style="background-color:white"> Bat. 771<br>
</span></font>91191 Gif sur Yvette Cedex<span style="background-color:white"></span>, FRANCE
</font><br>
<font face="Times New Roman"><font face="Times New Roman">~~~~~~~~~~~~~~~~~~~~~~~~~~~~</font><br>
</font><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman">+33 1 69 08 38 56 /</font></font></font><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman">+33
6 47 53 66 52 (mobile) </font></font></font> </font></font></font><br>
<font face="Times New Roman">email: <a href="mailto:cyrille.barreteau@cea.fr" rel="noreferrer" target="_blank">
cyrille.barreteau@cea.fr</a> </font><font face="Times New Roman"><br>
Web: <a href="http://iramis.cea.fr/Pisp/cyrille.barreteau/" rel="noreferrer" target="_blank">
http://iramis.cea.fr/Pisp/cyri<wbr>lle.barreteau/</a></font><font size="2"><br>
</font><font size="2">========================</font></div>
</div>
</div>
</div>
<span style="background-color:white;font-family:Times New Roman"><font size="2" color="black"><span dir="ltr" style="font-size:10pt"><font size="2"><span style="font-size:16px"></span></font></span></font></span></div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
<div style="font-family:Times New Roman;color:#000000;font-size:16px">
<hr>
<div id="m_303659787130567627m_-8278252538347309464m_4074477882405904173divRpF200782" style="direction:ltr">
<font size="2" face="Tahoma" color="#000000"><b>De :</b> users [<a href="mailto:users-bounces@lists.quantum-espresso.org" rel="noreferrer" target="_blank">users-bounces@lists.quantum-e<wbr>spresso.org</a>] de la part de Paolo Giannozzi [<a href="mailto:p.giannozzi@gmail.com" rel="noreferrer" target="_blank">p.giannozzi@gmail.com</a>]<br>
<b>Envoyé :</b> jeudi 12 juillet 2018 10:04<br>
<b>À :</b> Quantum Espresso users Forum<br>
<b>Objet :</b> Re: [QE-users] Magnetic anisotropy energy in QE 6.3<br>
</font><br>
</div>
<div></div>
<div>
<div dir="ltr">
<div>here? PP/examples/ForceTheorem_examp<wbr>le/<br>
<br>
</div>
P.<br>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Thu, Jul 12, 2018 at 10:01 AM, Marcos Veríssimo Alves
<span dir="ltr"><<a href="mailto:marcos.verissimo.alves@gmail.com" rel="noopener noreferrer noreferrer" target="_blank">marcos.verissimo.alves@gmail.<wbr>com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="auto">Hi all,
<div dir="auto"><br>
</div>
<div dir="auto">Browsing QE 6.3's documentation, I saw that MAE can be calculated as a post-processing step to a pw.x scf calculation. What is the exact procedure followed? I.e., in the post-processing calculation is the spin density rotated, and then SOC is
included? Is there any reference that details the procedure used when the MFT is applied in Espresso?</div>
<div dir="auto"><br>
</div>
<div dir="auto">Best regards,</div>
<div dir="auto"><br>
</div>
<div dir="auto">Marcos</div>
</div>
<br>
______________________________<wbr>_________________<br>
users mailing list<br>
<a href="mailto:users@lists.quantum-espresso.org" rel="noopener noreferrer noreferrer" target="_blank">users@lists.quantum-espresso.o<wbr>rg</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer noreferrer" target="_blank">https://lists.quantum-espresso<wbr>.org/mailman/listinfo/users</a><br>
</blockquote>
</div>
<br>
<br clear="all">
<br>
-- <br>
<div class="m_303659787130567627m_-8278252538347309464m_4074477882405904173gmail_signature">
<div dir="ltr">
<div>
<div dir="ltr">
<div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
<br>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
______________________________<wbr>_________________<br>
users mailing list<br>
<a href="mailto:users@lists.quantum-espresso.org" rel="noreferrer" target="_blank">users@lists.quantum-espresso.o<wbr>rg</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer noreferrer" target="_blank">https://lists.quantum-espresso<wbr>.org/mailman/listinfo/users</a></blockquote>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
<br>
______________________________<wbr>_________________<br>
users mailing list<br>
<a href="mailto:users@lists.quantum-espresso.org" rel="noopener noreferrer" target="_blank">users@lists.quantum-espresso.o<wbr>rg</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso<wbr>.org/mailman/listinfo/users</a><br>
</blockquote>
</div>
<br>
</div>
</div>
</div></div></div>
</div>
</div>
<br>______________________________<wbr>_________________<br>
users mailing list<br>
<a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.<wbr>org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-<wbr>espresso.org/mailman/listinfo/<wbr>users</a><br></blockquote></div><br></div>