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Dear Paolo,</div>
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Now I'm able to afford more than 1072.11 GB RAM but unfortunately the problem still there, I also noticed that the estimated dynamical RAM changed in the output to that " Estimated total dynamical RAM > 7.43 GB " ,but as always, the calculation stops after
a while and the output file is stuck in this line : <br>
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<br>
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'N of occupied +U levels = 260.000000
<div class="ContentPasted2"> --- exit write_ns ---</div>
<div class="ContentPasted2"> Atomic wfc used for LDA+U Projector are orthogonalized</div>
Starting wfcs are 503 randomized atomic wfcs + 99 random wfcs'</div>
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<br>
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Kind regards,<br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size: 11pt; color: rgb(0, 0, 0);"><b>From:</b> Paolo Giannozzi <paolo.giannozzi@uniud.it><br>
<b>Sent:</b> Wednesday, September 13, 2023 2:49 PM<br>
<b>To:</b> NAIMI SALMA <salma_naimi@um5.ac.ma>; Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [QE-users] Why I can't compute the optical properties of my supercell?</font>
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<div class="PlainText">On 9/12/23 17:09, NAIMI SALMA wrote:<br>
<br>
> If you mean "Estimated total dynamical RAM > 1072.11 GB" , <br>
> unfortunately I don't have that. Is it necessary to have that much RAM <br>
> for my calculation to be done?<br>
<br>
maybe, or maybe not. You may want to follow the advice on how to reduce <br>
memory usage, in the user guide. Selecting "disk_io='high'" might work, <br>
at the expenses of increased disk access, unfortunately<br>
<br>
Paolo<br>
<br>
> Kind regards,<br>
> ------------------------------------------------------------------------<br>
> *From:* Paolo Giannozzi <paolo.giannozzi@uniud.it><br>
> *Sent:* Tuesday, September 12, 2023 4:02 PM<br>
> *To:* Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org>; <br>
> NAIMI SALMA <salma_naimi@um5.ac.ma><br>
> *Subject:* Re: [QE-users] Why I can't compute the optical properties of <br>
> my supercell?<br>
> "Exactly", hard to tell, but I would have a look at the estimated memory<br>
> for your run: do you have that much memory available?<br>
> <br>
> Paolo<br>
> <br>
> On 9/12/23 16:25, NAIMI SALMA wrote:<br>
>> Dear experts,<br>
>> <br>
>> I'm trying to simulate the optical properties of a supercell, but after <br>
>> some time from running the calculation, the simulation stops suddenly.<br>
>> <br>
>> I attached my input and output in a zip file. Could you please help me <br>
>> figure out what's the problem exactly?<br>
>> <br>
>> Kind regards,<br>
> <br>
> -- <br>
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
> Phone +39-0432-558216, fax +39-0432-558222<br>
<br>
-- <br>
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
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