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<p>Please follow closely the instructions given in the link you
found in the mailing list.</p>
<p><span style="font-size:12.0pt;font-family:"Times New
Roman","serif"" lang="EN-US">| Firstly,
I have lowered the symmetry of case.struct by comparing the
different
magnetization directions. <br>
</span></p>
<p><span style="font-size:12.0pt;font-family:"Times New
Roman","serif"" lang="EN-US"><br>
</span></p>
<p><span style="font-size:12.0pt;font-family:"Times New
Roman","serif"" lang="EN-US">Good. This should
mean that when you run init_so with different directions of
magnetization, you should NOT get any symmetry lowering anymore.
This is a VERY important step !<br>
</span></p>
<p><span style="font-size:12.0pt;font-family:"Times New
Roman","serif"" lang="EN-US">Then I executed the
following commands for the
convergence tests of RKMAX and k-mesh (-numk) :<o:p></o:p></span></p>
<blockquote type="cite"
cite="mid:tencent_EB1706B4A08EBD662AD032FF5A32F7FF1A09@qq.com">
<p class="MsoNormal"
style="text-indent:24.0pt;mso-char-indent-count:2.0"><span
style="font-size:12.0pt;font-family:"Times New
Roman","serif"" lang="EN-US">init_lapw
–b –vxc 13 –ecut -7.0 –rkmax XX –numk XXXXX –sp (changing the
–rkmax and -numk)<o:p></o:p></span></p>
<p class="MsoNormal"
style="text-indent:24.0pt;mso-char-indent-count:2.0"><span
style="font-size:12.0pt;font-family:"Times New
Roman","serif"" lang="EN-US">init_so_lapw
<o:p></o:p></span></p>
<p class="MsoNormal"
style="text-indent:24.0pt;mso-char-indent-count:2.0"><span
style="font-size:12.0pt;font-family:"Times New
Roman","serif"" lang="EN-US">init_orb_lapw
-orb </span></p>
</blockquote>
<p>These initialization steps needs to be done ONLY ONCE with the
lowest symmetry struct file. Generating different RKMAX, k-mesh or
E-max you do by directly editing case.in1, or running x
kgen -so</p>
<p>For the force theorem, you would first run without SO, but with a
very good E-convergence criterium:</p>
<p>runsp -orb -ec 0.000001</p>
<p>save_lapw no-so</p>
<p>Now you run the lapw1/so/2 steps as given in the link (don't
forget to add -orb in the x lapwso -up -orb step (not in the
lapw1 steps). The number you are interested is the "sum of
eigenvalues" in case.scf2up/dn.</p>
<p>Repeat it for the other magnetization direction. and compare the
difference in the "sum of eigenvalues". This is the MAE.</p>
<p>Now do the convergence tests: x kgen -so (10x as many
k-points as before) and run the steps above. If the energy
difference is stable, your k-mesh is fine.</p>
<p>Edit case.in1 and change Emax (in steps of 5 Ry) (RKmax; in steps
of 1). run the steps above and compare the E difference ...</p>
<p>------------------------------</p>
<p>Once you are done, you can also do it fully self-consistently:</p>
<p>runsp -so -orb -ec 0.000001</p>
<p>save so-001</p>
<p>change magnetization direction in case.inso</p>
<p>runsp ...</p>
<p>save so-110 (and maybe 111)</p>
<p>Compare :ENE of the saved scf files. The E-difference should be
similar to the force-theorem results.<br>
</p>
<p><br>
</p>
<blockquote type="cite"
cite="mid:tencent_EB1706B4A08EBD662AD032FF5A32F7FF1A09@qq.com">
<p class="MsoNormal"
style="text-indent:24.0pt;mso-char-indent-count:2.0"><span
style="font-size:12.0pt;font-family:"Times New
Roman","serif"" lang="EN-US"><o:p></o:p></span></p>
<p class="MsoNormal"
style="text-indent:24.0pt;mso-char-indent-count:2.0"><span
style="font-size:12.0pt;font-family:"Times New
Roman","serif"" lang="EN-US">runsp_lapw
–so –orb<o:p></o:p></span></p>
<pre><span style="font-family:"Times New Roman","serif"" lang="EN-US"> </span>In addition, I studied the following links for MAE calculation for the force theorem, but I have some questions about it. </pre>
<pre><span style="font-family:"Times New Roman","serif"" lang="EN-US"><a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14849.html" moz-do-not-send="true" class="moz-txt-link-freetext">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14849.html</a><o:p></o:p></span></pre>
<pre><span style="font-family:"Times New Roman","serif"" lang="EN-US">In the above links, there are some description of convergence tests of EMAX and k-mesh, “Important: Increase Emax in case.in1 to a VERY large number (10 Ry), and test your results with respect to this EMAX. Increase the k-mesh (for the final low-symmetry struct file) to a very good one AND TEST the convergence. of your results.”<o:p></o:p></span></pre>
<pre><span style="font-family:"Times New Roman","serif"" lang="EN-US">I am not sure how EMAX and k-mesh convergence tests should be carried out. The Emax value is set in the init_so procedure, right? Then which procedure should be executed the convergence test? In addition, which data I should focus on and what are the convergence criteria.<o:p></o:p></span></pre>
<pre><span style="font-family:"Times New Roman","serif"" lang="EN-US"> </span>Thank you for your reply in advance.</pre>
<pre>Best regards</pre>
<pre>Yours Chen</pre>
<br>
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