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Dear experts,</div>
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I followed your instructions but I still can't solve this issue. I want to mention also that for
<code class="inline ContentPasted0"><code></code>```q1=1, q2=1, q3=1```</code> I didn't face the same problem and I got
<code><code></code>```end final coordinate</code>```. When increase the q-points ```I don't get end final coordinates```<br>
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Can you please check my input file and tell me if I have something to change or fix there?</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 NAIMI SALMA <salma_naimi@um5.ac.ma><br>
<b>Sent:</b> Wednesday, June 14, 2023 5:21 PM<br>
<b>To:</b> Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [QE-users] vc-relax with PBE0 or HSE is not converging</font>
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Dear experts,</div>
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Thank you for your answer.</div>
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In this case can you guide me to the method that I can use to get the optimized lattice parameter and atomic positions because I have to use them to complete the other calculations (like bandstructure.....)<br>
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<div id="x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Paolo Giannozzi <paolo.giannozzi@uniud.it><br>
<b>Sent:</b> Wednesday, June 14, 2023 5:15 PM<br>
<b>To:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [QE-users] vc-relax with PBE0 or HSE is not converging</font>
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<div class="x_PlainText">The stress calculation with hybrid functionals is actually implemented,
<br>
but there are still some mysterious problems. See: <br>
<a href="https://gitlab.com/QEF/q-e/-/issues/204">https://gitlab.com/QEF/q-e/-/issues/204</a><br>
<br>
Paolo<br>
<br>
On 6/14/23 15:46, Giuseppe Mattioli wrote:<br>
> <br>
> Dear Salma<br>
> I don't know how outdated it is, but there is a README in the directory <br>
> of the EXX examples<br>
> <br>
> /path_to_QE_7.2/PW/examples/EXX_example<br>
> <br>
> reporting this:<br>
> <br>
> WHAT PROPERTIES CAN I COMPUTE ?<br>
> Energy and forces (thanks to Hellmann-Feynman theorem forces do not<br>
> require extra calculations). In principle also stresses but the<br>
> corresponding formulas have not yet been coded. <-------!!!!!!!<br>
> So structural optimization is OK if the cell shape is kept fixed.<br>
> <br>
> HTH<br>
> Giuseppe<br>
> <br>
> <br>
> Quoting NAIMI SALMA <salma_naimi@um5.ac.ma>:<br>
> <br>
>> Dear all,<br>
>><br>
>> I'm doing a vc-relax for my material with hybrid functionals and ONCV <br>
>> pseudopotentials.<br>
>><br>
>> When the job is done I can't find the optimized final coordinates and <br>
>> lattice parameter in the output file , also I noticed that the final <br>
>> pressure is positive and not close to zero, as bellow:<br>
>><br>
>> Computing stress (Cartesian axis) and pressure<br>
>><br>
>> total stress (Ry/bohr**3) (kbar) <br>
>> P= 106.49<br>
>> 0.00072391 -0.00000000 0.00000000 106.49 -0.00 <br>
>> 0.00<br>
>> -0.00000000 0.00072391 0.00000000 -0.00 106.49 <br>
>> 0.00<br>
>> -0.00000000 -0.00000000 0.00072391 -0.00 -0.00 <br>
>> 106.49<br>
>><br>
>><br>
>> I repeated the calculation so many times by modifying some input <br>
>> variables but the same problems always occur for PBE0 and HSE as well.<br>
>><br>
>><br>
>> Before the last lines in the output file I find this:<br>
>><br>
>><br>
>><br>
>> ...<br>
>><br>
>> Input lattice vectors:<br>
>><br>
>> -0.50342437 0.00000000 0.50342437<br>
>><br>
>> 0.00000000 0.50342437 0.50342437<br>
>><br>
>> -0.50342437 0.50342437 0.00000000<br>
>><br>
>> New lattice vectors in INITIAL alat:<br>
>><br>
>> -0.50342437 0.00000000 0.50342437<br>
>><br>
>> 0.00000000 0.50342437 0.50342437<br>
>><br>
>> -0.50342437 0.50342437 0.00000000<br>
>><br>
>> New lattice vectors in NEW alat (for information only):<br>
>><br>
>> -0.50000000 0.00000000 0.50000000<br>
>><br>
>> 0.00000000 0.50000000 0.50000000<br>
>><br>
>> -0.50000000 0.50000000 0.00000000<br>
>><br>
>> Discrepancy in bohr = 0.000000 0.000000 0.000000<br>
>><br>
>><br>
>> The maximum number of steps has been reached.<br>
>><br>
>><br>
>> End of BFGS Geometry Optimization<br>
>><br>
>> new unit-cell volume = 382.92325 a.u.^3 ( 56.74337 Ang^3 )<br>
>><br>
>> density = 5.57333 g/cm^3<br>
>><br>
>><br>
>> CELL_PARAMETERS (alat= 11.44879234)<br>
>><br>
>> -0.503424371 0.000000000 0.503424371<br>
>><br>
>> 0.000000000 0.503424371 0.503424371<br>
>><br>
>> -0.503424371 0.503424371 0.000000000<br>
>><br>
>><br>
>> ATOMIC_POSITIONS (crystal)<br>
>><br>
>> ....<br>
>><br>
>><br>
>><br>
>> Where this problem is coming from please and how can I fix it?<br>
>><br>
>> I attached my input file<br>
>><br>
>><br>
>><br>
>><br>
>><br>
>><br>
>><br>
>> ------------------------------------------------------------<br>
>> Salma NAIMI<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>
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> _______________________________________________<br>
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<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>
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>
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