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<font size="2"><span style="font-size:11pt" class="ContentPasted0 elementToProof">Dear GIUSEPPE,</span></font></div>
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<font size="2"><span style="font-size:11pt" class="ContentPasted0 elementToProof">It's my first time to use PBE0.<br>
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<font size="2"><span style="font-size:11pt" class="ContentPasted0 elementToProof">I attached my input and output files.</span></font></div>
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<font size="2"><span style="font-size:11pt" class="ContentPasted0 elementToProof">------------------------------<br>
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<span class="ContentPasted1">Salma NAIMI</span><span></span></div>
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<span class="ContentPasted1">PhD student-Mohamed 5 University-Rabat</span></div>
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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 12:10 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>
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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>
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