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<font size="2"><span style="font-size:11pt" class="ContentPasted0 elementToProof">Dear
<font size="2"><span style="font-size:11pt" class="ContentPasted1">GIUSEPPE</span></font>,</span></font></div>
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<font size="2"><span style="font-size:11pt" class="ContentPasted0 elementToProof">--->First of all it is not ZnO but CuI :-D</span></font></div>
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I'm working on CuI but I got confused and commented in the post of another user . I receveid a mail containing her post. And I typed her name too in my comment. Sorry but I'm still not familliar with the use of the forum, as I'm new here :)</div>
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<font size="2"><span style="font-size:11pt" class="ContentPasted0 elementToProof">---->Please *don't use PAW pseudopotentials for EXX calculations*! There is
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no gain and it makes the EXX part of the calculation less stable. Use <br class="ContentPasted0">
norm-conserving pseudopotentials instead.</span></font></div>
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<font size="2"><span style="font-size:11pt" class="ContentPasted0 elementToProof"></span><span style="font-size:11pt" class="ContentPasted0 elementToProof">I want to do a comparison between GGA, GGA+U and PBE0. In GGA and GGA+U I used PAW pp, I don`t know if
it will be right to use another type of pseudopotential, and be able to compare them because in previous publications I noticed that they always use same pseudopotential.<br>
</span></font></div>
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<font size="2"><span style="font-size:11pt" class="ContentPasted0 elementToProof">----> Then find in the manual the variable ecutfock and reduce the cutoff
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<font size="2"><span style="font-size:11pt" class="ContentPasted0 elementToProof">for the calculation of EXX to something between ecutwfc and 2*ecutwfc.
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You save a lot of time&resources without losing accuracy.</span></font></div>
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Where can I find the manual please. Is ecutfock a parameter that I should include in the input file.</div>
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<font size="2"><span style="font-size:11pt" class="ContentPasted0 elementToProof">----> Finally, your cell is cubic. Use ibrav=1 instead of 0, as this can
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reduce the k-points actually used by the code in the automatic grid.</span></font></div>
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<font size="2"><span style="font-size:11pt" class="ContentPasted0 elementToProof">Do I have to change something in the input file as a consequence of changing ibrav from 0 to 1.</span></font></div>
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Salma NAIMI</div>
<span style="color:black;font-size:12pt;font-family:Calibri,Arial,Helvetica,sans-serif;background-color:white" class="ContentPasted2">PhD student-Mohamed 5 University-Rabat</span><br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Giuseppe Mattioli <giuseppe.mattioli@ism.cnr.it><br>
<b>Sent:</b> Thursday, March 2, 2023 12:46 PM<br>
<b>To:</b> Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [QE-users] Are my PBE0 calculations running correctly?</font>
<div> </div>
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<div class="PlainText"><br>
First of all it is not ZnO but CuI :-D<br>
<br>
Please *don't use PAW pseudopotentials for EXX calculations*! There is <br>
no gain and it makes the EXX part of the calculation less stable. Use <br>
norm-conserving pseudopotentials instead.<br>
<br>
Then find in the manual the variable ecutfock and reduce the cutoff <br>
for the calculation of EXX to something between ecutwfc and 2*ecutwfc. <br>
You save a lot of time&resources without losing accuracy.<br>
<br>
Finally, your cell is cubic. Use ibrav=1 instead of 0, as this can <br>
reduce the k-points actually used by the code in the automatic grid.<br>
<br>
HTH<br>
Giuseppe<br>
<br>
Quoting NAIMI SALMA <salma_naimi@um5.ac.ma>:<br>
<br>
> Dear GIUSEPPE,<br>
><br>
> It's my first time to use PBE0.<br>
><br>
> I attached my input and output files.<br>
><br>
><br>
><br>
><br>
><br>
><br>
> ------------------------------<br>
> Salma NAIMI<br>
> PhD student-Mohamed 5 University-Rabat<br>
><br>
> ________________________________<br>
> From: users <users-bounces@lists.quantum-espresso.org> on behalf of <br>
> Giuseppe Mattioli <giuseppe.mattioli@ism.cnr.it><br>
> Sent: Thursday, March 2, 2023 12:10 PM<br>
> To: Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
> Subject: Re: [QE-users] Are my PBE0 calculations running correctly?<br>
><br>
><br>
> It is a system error, not a code error. It might be an out of memory<br>
> error. Keep in mind that in the first scf iteration you calculate<br>
> usual GGA orbitals/ks_potentials and only here<br>
><br>
>> Using ACE for calculation of exact exchange<br>
><br>
> you calculate for the first time EXX. Close to the beginning of the<br>
> output there is an estimate of memory usage, something like this:<br>
><br>
> number of k points= 2 Gaussian smearing, width (Ry)= 0.0100<br>
> cart. coord. in units 2pi/alat<br>
> k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000<br>
> k( 2) = ( -0.5000000 0.0000000 0.0000000), wk = 1.0000000<br>
><br>
> Dense grid: 6118035 G-vectors FFT dimensions: ( 72, 512, 360)<br>
><br>
> Estimated max dynamical RAM per process > 1.35 GB<br>
><br>
> Estimated total dynamical RAM > 43.17 GB<br>
><br>
> Is it compatible with the resources available for your desktop pc? Can<br>
> you send your input/output files?<br>
> HTH<br>
> Giuseppe<br>
><br>
> Quoting NAIMI SALMA <salma_naimi@um5.ac.ma>:<br>
><br>
>> Dear experts,<br>
>><br>
>> I did a PBE0 for my material. and after some time I got this message<br>
>> in the terminal:<br>
>><br>
>><br>
>><br>
>> Invalid MIT-MAGIC-COOKIE-1 key[-Precision-3640-Tower:198424] Read<br>
>> -1, expected 68400, errno = 3<br>
>> --------------------------------------------------------------------------<br>
>> Primary job terminated normally, but 1 process returned<br>
>> a non-zero exit code. Per user-direction, the job has been aborted.<br>
>> --------------------------------------------------------------------------<br>
>> --------------------------------------------------------------------------<br>
>> mpirun noticed that process rank 0 with PID 0 on node<br>
>> -Precision-3640-Tower exited on signal 9 (Killed).<br>
>> --------------------------------------------------------------------------<br>
>><br>
>> [1]+ Exit 137<br>
>><br>
>><br>
>><br>
>><br>
>> And when I go to the last lines in the output file , I find this:<br>
>><br>
>> convergence has been achieved in 8 iterations<br>
>><br>
>> Using ACE for calculation of exact exchange<br>
>><br>
>> EXX grid: 175829 G-vectors FFT dimensions: ( 72, 72, 72)<br>
>><br>
>><br>
>><br>
>> It seems like I'm facing a problem. How can I fix it, please?<br>
>><br>
>> For the PBE0 I added the following lines to my input file in the<br>
>> &system block:<br>
>><br>
>><br>
>> input_dft='pbe0',<br>
>> nqx1 = 1, nqx2 =1, nqx3 =1,<br>
>> x_gamma_extrapolation = .true.<br>
>> exxdiv_treatment = 'gygi-baldereschi'<br>
>><br>
>><br>
>><br>
>><br>
>><br>
>><br>
>><br>
>><br>
>><br>
>> -------------------------------<br>
>><br>
>> Salma NAIMI<br>
>><br>
>><br>
>><br>
>><br>
>> PhD student-Mohamed 5 University-Rabat<br>
><br>
><br>
><br>
> GIUSEPPE MATTIOLI<br>
> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br>
> Via Salaria Km 29,300 - C.P. 10<br>
> I-00015 - Monterotondo Scalo (RM)<br>
> Mob (*preferred*) +39 373 7305625<br>
> Tel + 39 06 90672342 - Fax +39 06 90672316<br>
> E-mail: <giuseppe.mattioli@ism.cnr.it><br>
><br>
> _______________________________________________<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 <br>
> (<a href="http://www.max-centre.eu<http://www.max-centre.eu">www.max-centre.eu<http://www.max-centre.eu</a>>)<br>
> users mailing list users@lists.quantum-espresso.org<br>
> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
<br>
<br>
<br>
GIUSEPPE MATTIOLI<br>
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br>
Via Salaria Km 29,300 - C.P. 10<br>
I-00015 - Monterotondo Scalo (RM)<br>
Mob (*preferred*) +39 373 7305625<br>
Tel + 39 06 90672342 - Fax +39 06 90672316<br>
E-mail: <giuseppe.mattioli@ism.cnr.it><br>
<br>
_______________________________________________<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 users@lists.quantum-espresso.org<br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
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