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<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal; background: rgba(0, 0, 0, 0) none repeat scroll 0% 0%;">Dear Takahiro,</div>
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<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal; background: rgba(0, 0, 0, 0) none repeat scroll 0% 0%;">Thank you for sharing your experience.</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal; background: rgba(0, 0, 0, 0) none repeat scroll 0% 0%;">As far as I know, the self-consistent values of total energy and magnetization depends on how the spin-up and spin-dn electrons accommodate the KS levels. That is, it depends on the value of specified "nbnd". If choosing the number of processors affect those values, it may somehow, in a mysterious way affects the number of KS states?!.</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal; background: rgba(0, 0, 0, 0) none repeat scroll 0% 0%;">One practical workaround seems to be:</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal; background: rgba(0, 0, 0, 0) none repeat scroll 0% 0%;">-For a given scf input, add the number of processors to other parameters (such as ecutwfc, ecutrho, k-mesh, smearing (mv, mp, . . .), nbnd and so forth. In other words, obtain the parameters for each chosen "np-value" in mpirun.</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal; background: rgba(0, 0, 0, 0) none repeat scroll 0% 0%;">Please correct me if I am too much out.</div>
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<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal; background: rgba(0, 0, 0, 0) none repeat scroll 0% 0%;">Bests,</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal; background: rgba(0, 0, 0, 0) none repeat scroll 0% 0%;">Mahmoud </div>
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<blockquote class="as91pFk8AX8sDPOUp66RUy8IoCRjefxNG8oLk8fg" style="PADDING-RIGHT: 0px; PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #000000 2px solid; MARGIN-RIGHT: 0px">
<div style="font-family: monospace, courier new, courier">Hi Mahmoud,<br />
<br />
Could you upload your input that can reproduce the issue? If you are<br />
not able to do so, could you make a smaller input that reproduces your<br />
issue?<br />
<br />
Actually, I am curious about it because I had a similar issue[1] and<br />
postponed the research. By looking into the things in common, we may<br />
be able to find the root cause of our trouble.<br />
<br />
[1] My question on a similar issue<br />
<a href="https://www.mail-archive.com/users@lists.quantum-espresso.org/msg42591.html" target="_blank">https://www.mail-archive.com/users@lists.quantum-espresso.org/msg42591.html</a><br />
<br />
Sincerely,<br />
Takahiro<br />
<br />
---Sender---<br />
Takahiro Chiba<br />
Graduate school of CSE, Hokkaido University, Japan<br />
Group: <a href="https://www.cse.hokudai.ac.jp/en/lab/725/" target="_blank">https://www.cse.hokudai.ac.jp/en/lab/725/</a><br />
Mail: <a href="mailto:takahiro_chiba%40eis.hokudai.ac.jp">takahiro_chiba@eis.hokudai.ac.jp</a><br />
<br />
<br />
On Tue, Nov 29, 2022 at 1:05 AM Mahmoud Payami Shabestari via users<br />
<<a href="mailto:users%40lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>> wrote:<br />
><br />
> Hi All,<br />
><br />
> I am experiencing that the success in scf cycle depends on the number of processes used in mpirun. That is, for example, for a given scf input when I use "mpirun -np 2 pw.x < input.in",<br />
> it gives the converged result in a reasonable number of iteration; but, on the other hand, if I instead use "mpirun -np 8 pw.x < input.in", the system does not converge numerically.<br />
> First I thought it is somehow a problem of numerical error accumulation. So, I used in compilation of QE the FFTW3 as prescribed in the manual. And even used "-lfftw3l" (long-double) to cure this problem, but some other numerical problems happened in vc-relax job.<br />
><br />
> I would appreciate if anybody helps to understand the roots of this dependency and how to control it.<br />
><br />
> Bests,<br />
> Mahmoud Payami<br />
> NSTRI, AEOI, Tehran, Iran<br />
><br />
> Email: <a href="mailto:mpayami%40aeoi.org.ir">mpayami@aeoi.org.ir</a><br />
> Phone: +98 (0)21 82066504<br />
> --------------------------------------------------------<br />
><br />
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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 />
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Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" target="_blank">www.max-centre.eu</a>)<br />
users mailing list <a href="mailto:users%40lists.quantum-espresso.org">users@lists.quantum-espresso.org</a><br />
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