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Dear Tone,</div>
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<br>
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You'll find attached my PWTK scripts.</div>
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<br>
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Kind regards,<br>
</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 Tone Kokalj <tone.kokalj@ijs.si><br>
<b>Sent:</b> Tuesday, July 11, 2023 3:09 PM<br>
<b>To:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [QE-users] Why do I get a warning when using PWTK with HSE?</font>
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<div class="PlainText">Dear Salma,<br>
<br>
It would be much easier to help if you shared your PWTK script or at<br>
least the pw.x input.<br>
<br>
Best regards,<br>
Tone<br>
-- <br>
Jožef Stefan Institute, Ljubljana, Slovenia<br>
<br>
On Tue, 2023-07-11 at 09:26 +0000, NAIMI SALMA wrote:<br>
> Hello everyone,<br>
> <br>
> As I couldn't get the optimized lattice parameter for my material by<br>
> vc-relax calculation, I used pwtk to get the optimized lattice<br>
> parameter of my material with HSE.<br>
> <br>
> In the input I used the experimental lattice parameter. But for the<br>
> last calculated 2 points I get a warning in the terminal that the<br>
> used a0 is too small even though that I used the experimantal one.<br>
> That's the message that I receive :<br>
> <br>
> ```<br>
> ---------------------------------------------------------------------<br>
> ---<br>
> WARNING: from get2pV0_: two-point Murnaghan estimation of lattice-<br>
> parameter failed.<br>
> The initial a0 was too small.<br>
> ---------------------------------------------------------------------<br>
> ---<br>
> <br>
> poor-man estimate of unit-cell volume : V0 = 3536.06 bohr^3<br>
> poor-man estimate of lattice-parameter: a0 = 15.23 bohr<br>
> <br>
> <br>
> warning: minimum is not bracketed yet, calculating another<br>
> estimator point.<br>
> <br>
> * calculating estimator point #.5 : a = 15.997 bohr<br>
> <br>
> Executable: /home/salma/Desktop/qe-7.0/bin/pw.x<br>
> Running: pw.x -in my_input.d/my_input.estimator-5.in ><br>
> my_input.d/my_input.estimator-5.out<br>
> <br>
> <br>
> * E(tot) = -566.98612068 ryd<br>
> * P = 7.34 kbar<br>
> <br>
> <br>
> warning: minimum is not bracketed yet, calculating another<br>
> estimator point.<br>
> ABORT: cannot guess correct a0 in 5 steps. Initial a0 must be too far<br>
> off, retry with better a0 estimation.<br>
> ABORT statement executed in: run_auto_ my_input.d/my_input<br>
> ```<br>
> <br>
> How can I solve this problem, please?<br>
> <br>
> <br>
> PS: I didn't face the same issue when working with PWTK and GGA, I<br>
> got a lattice parameter close to the experimental one in the output.<br>
> <br>
> <br>
> <br>
> <br>
> <br>
> <br>
> <br>
> ------------------------------------------------------------ <br>
> Salma NAIMI<br>
> PhD student - Mohamed 5 University-Rabat<br>
> <br>
> <br>
> <br>
> <br>
> <br>
> <br>
> <br>
> <br>
> _______________________________________________<br>
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_______________________________________________<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></div>
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