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Be careful translating VASP input files directly into QE because the implementation details can differ, so just converting the units isn’t enough. </div><div dir="ltr"><br></div><div dir="ltr">electron_maxtep = 3000 —> if you can’t converge in a couple hundred steps, you should really take a step back and assess what your system is doing. Your calculation did 628 steps, and the SCF accuracy was all over the place--the last step is ~2 Ry. Something is clearly wrong.<br></div><div dir="ltr"><br></div><div dir="ltr">Increasing your cutoff to at least 60 Ry will possibly fix your convergence problems. VASP’s PAW sets are incredibly soft; you can’t just convert their cutoff to Ry and expect it to work with a different pseudopotential. Read the UPF files for your pseudos: Ga has a suggested cutoff of 60 Ry, and that’s the minimum you should use.</div><div dir="ltr"><br></div><div dir="ltr">Other notes:</div><div dir="ltr"><ol start="1" dir="ltr" style="margin:0px"><li>Your pseudos are wrong. QE implements SOC differently than VASP. You need to use fully relativistic pseudos.</li><li>If this is metallic, use cold smearing with a larger degauss; your k-grid is somewhat coarse. It will probably help convergence, too.</li><li>conv_thr is very large; there is no good reason to go above the default 1e-6 for a cell of this size, and you may need to go lower depending on what you’re trying to do. Note that QE’s implementation is different from VASP’s, see equation A7 in this paper, and I believe it’s missing a factor of V^2/2 with V the cell volume. </li><li>for_conv_thr is far too large; again, don’t go above the default unless you have a good reason. If I recall correctly, QE applies the force convergence criteria to each component, whereas VASP applies it to the magnitude of the force, which is something to be aware of.</li><li>It won’t make a difference here for this system, but if you use ibrav=0 you should have more decimal places in your CELL_PARAMETERS card (10 or so) or the symmetry analysis may not work properly. </li></ol><div><br></div><div dir="ltr">You’re relaxing a noncolinear magnet, so due to the complicated energy landscape, you should expect more difficult convergence, even with a proper input file.</div><div dir="ltr"><br></div><div dir="ltr">Best,</div><div dir="ltr"><br></div><div dir="ltr">Omar A. Ashour</div><div dir="ltr">UC Berkeley </div><div dir="ltr"><br></div></div>
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<div dir="ltr" class="gmail_attr">On Sep 7, 2024 at 1:53:16 AM, Bhargab Kakati <<a href="mailto:bhrgabkakati@iasst.res.in">bhrgabkakati@iasst.res.in</a>> wrote:<br></div>
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On 2024-09-05 23:58, Bhargab Kakati wrote:<br><blockquote type="cite"> Thank you so for your suggestion, I'll try and get back yo you if I<br></blockquote><blockquote type="cite"> encounter some issues.<br></blockquote><blockquote type="cite"> <br></blockquote><blockquote type="cite"> Regards,<br></blockquote><blockquote type="cite"> Bhargab<br></blockquote><blockquote type="cite"> <br></blockquote><blockquote type="cite"> On 5 Sept 2024 5:13 pm, <a href="mailto:sogenyi@student.eaifr.org">sogenyi@student.eaifr.org</a> wrote:<br></blockquote><blockquote type="cite"> <br></blockquote><blockquote type="cite">> Dear Kakati,<br></blockquote><blockquote type="cite">> <br></blockquote><blockquote type="cite">> I think you need to apply same condition for ecut and ecutrho when<br></blockquote><blockquote type="cite">> <br></blockquote><blockquote type="cite">> using ultrasoft potential to PAW pseudopotential i.e ecutrho = 8 or<br></blockquote><blockquote type="cite">> 10<br></blockquote><blockquote type="cite">> times ecut.<br></blockquote><blockquote type="cite">> <br></blockquote><blockquote type="cite">> Sunday.<br></blockquote><blockquote type="cite">> <br></blockquote><blockquote type="cite">> Quoting Bhargab Kakati <<a href="mailto:bhrgabkakati@iasst.res.in">bhrgabkakati@iasst.res.in</a>>:<br></blockquote><blockquote type="cite">> <br></blockquote><blockquote type="cite">>> Dear experts,<br></blockquote><blockquote type="cite">>> <br></blockquote><blockquote type="cite">>> I am trying to relax my alloy system but it is not converging even<br></blockquote><blockquote type="cite">> <br></blockquote><blockquote type="cite">>> after running for a very long time. I hava attached here the input<br></blockquote><blockquote type="cite">> <br></blockquote><blockquote type="cite">>> and outputs of the run. Any help in resloving the issue would be<br></blockquote><blockquote type="cite">> <br></blockquote><blockquote type="cite">>> highly appreciated.<br></blockquote><blockquote type="cite">>> <br></blockquote><blockquote type="cite">>> Regards,<br></blockquote><blockquote type="cite">>> Bhargab Kakati<br></blockquote><blockquote type="cite">> <br></blockquote><blockquote type="cite">> _______________________________________________<br></blockquote><blockquote type="cite">> The Quantum ESPRESSO community stands by the Ukrainian<br></blockquote><blockquote type="cite">> people and expresses its concerns about the devastating<br></blockquote><blockquote type="cite">> effects that the Russian military offensive has on their<br></blockquote><blockquote type="cite">> country and on the free and peaceful scientific, cultural,<br></blockquote><blockquote type="cite">> and economic cooperation amongst peoples<br></blockquote><blockquote type="cite">> _______________________________________________<br></blockquote><blockquote type="cite">> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu">www.max-centre.eu</a>)<br></blockquote><blockquote type="cite">> users mailing list <a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a><br></blockquote><blockquote type="cite">> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br></blockquote><blockquote type="cite"> Thank you so for your suggestion, I'll try and get back yo you if I <br></blockquote><blockquote type="cite"> encounter some issues.<br></blockquote><blockquote type="cite"> <br></blockquote><blockquote type="cite"> Regards,<br></blockquote><blockquote type="cite"> Bhargab<br></blockquote><blockquote type="cite"> <br></blockquote><blockquote type="cite"> <br></blockquote><blockquote type="cite"> On 5 Sept 2024 5:13 pm, <a href="mailto:sogenyi@student.eaifr.org">sogenyi@student.eaifr.org</a> wrote:<br></blockquote><blockquote type="cite">> <br></blockquote><blockquote type="cite">> Dear Kakati,<br></blockquote><blockquote type="cite">> <br></blockquote><blockquote type="cite">> I think you need to apply same condition for ecut and ecutrho when <br></blockquote><blockquote type="cite">> using ultrasoft potential to PAW pseudopotential i.e ecutrho = 8 or <br></blockquote><blockquote type="cite">> 10 <br></blockquote><blockquote type="cite">> times ecut.<br></blockquote><blockquote type="cite">> <br></blockquote><blockquote type="cite">> Sunday.<br></blockquote><blockquote type="cite">> <br></blockquote><blockquote type="cite">> <br></blockquote><blockquote type="cite">> Quoting Bhargab Kakati <<a href="mailto:bhrgabkakati@iasst.res.in">bhrgabkakati@iasst.res.in</a>>:<br></blockquote><blockquote type="cite">> <br></blockquote><blockquote type="cite">> > Dear experts,<br></blockquote><blockquote type="cite">> ><br></blockquote><blockquote type="cite">> > I am trying to relax my alloy system but it is not converging even <br></blockquote><blockquote type="cite">> > after running for a very long time. I hava attached here the input <br></blockquote><blockquote type="cite">> > and outputs of the run. Any help in resloving the issue would be <br></blockquote><blockquote type="cite">> > highly appreciated.<br></blockquote><blockquote type="cite">> ><br></blockquote><blockquote type="cite">> > Regards,<br></blockquote><blockquote type="cite">> > Bhargab Kakati<br></blockquote><blockquote type="cite">> <br></blockquote><blockquote type="cite">> <br></blockquote><blockquote type="cite">> _______________________________________________<br></blockquote><blockquote type="cite">> The Quantum ESPRESSO community stands by the Ukrainian<br></blockquote><blockquote type="cite">> people and expresses its concerns about the devastating<br></blockquote><blockquote type="cite">> effects that the Russian military offensive has on their<br></blockquote><blockquote type="cite">> country and on the free and peaceful scientific, cultural,<br></blockquote><blockquote type="cite">> and economic cooperation amongst peoples<br></blockquote><blockquote type="cite">> _______________________________________________<br></blockquote><blockquote type="cite">> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu">www.max-centre.eu</a>)<br></blockquote><blockquote type="cite">> users mailing list <a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a><br></blockquote><blockquote type="cite">> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br></blockquote><br>Hello,<br><br>I tried to relax my system bu increasing ecutrho = 8 times of ecut and <br>also changed the pseudopotentials too. It is still not converging. I <br>have attached the new input and output files here.<br><br>Regards,<br>Bhargab
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_______________________________________________<br>The Quantum ESPRESSO community stands by the Ukrainian<br>people and expresses its concerns about the devastating<br>effects that the Russian military offensive has on their<br>country and on the free and peaceful scientific, cultural,<br>and economic cooperation amongst peoples<br>_______________________________________________<br>Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu">www.max-centre.eu</a>)<br>users mailing list <a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a><br><a href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a>
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