[QE-users] Why do I get a warning when using PWTK with HSE?

[NAIMI SALMA]

Dear Tone,

You'll find attached my PWTK scripts.

Kind regards,
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Tone Kokalj <tone.kokalj at ijs.si>
Sent: Tuesday, July 11, 2023 3:09 PM
To: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] Why do I get a warning when using PWTK with HSE?

Dear Salma,

It would be much easier to help if you shared your PWTK script or at
least the pw.x input.

Best regards,
Tone
--
Jožef Stefan Institute, Ljubljana, Slovenia

On Tue, 2023-07-11 at 09:26 +0000, NAIMI SALMA wrote:
> Hello everyone,
>
> As I couldn't get the optimized lattice parameter for my material by
> vc-relax calculation, I used pwtk to get the optimized lattice
> parameter of my material with HSE.
>
> In the input I used the experimental lattice parameter. But for the
> last calculated 2 points I get a warning in the terminal that the
> used a0 is too small even though that I used the experimantal one.
> That's the message that I receive :
>
> ```
> ---------------------------------------------------------------------
> ---
> WARNING: from get2pV0_: two-point Murnaghan estimation of lattice-
> parameter failed.
>                   The initial a0 was too small.
> ---------------------------------------------------------------------
> ---
>
>       poor-man estimate of unit-cell volume :  V0 =  3536.06 bohr^3
>       poor-man estimate of lattice-parameter:  a0 =    15.23 bohr
>
>
>       warning: minimum is not bracketed yet, calculating another
>                estimator point.
>
>       * calculating estimator point #.5 :  a =  15.997 bohr
>
>       Executable: /home/salma/Desktop/qe-7.0/bin/pw.x
>       Running: pw.x -in my_input.d/my_input.estimator-5.in >
> my_input.d/my_input.estimator-5.out
>
>
>       * E(tot) = -566.98612068 ryd
>       * P      = 7.34 kbar
>
>
>       warning: minimum is not bracketed yet, calculating another
>                estimator point.
> ABORT: cannot guess correct a0 in 5 steps. Initial a0 must be too far
> off, retry with better a0 estimation.
> ABORT statement executed in: run_auto_ my_input.d/my_input
> ```
>
> How can I solve this problem, please?
>
>
> PS: I didn't face the same issue when working with PWTK and GGA, I
> got a lattice parameter close to the experimental one in the output.
>
>
>
>
>
>
>
> ------------------------------------------------------------
> Salma NAIMI
> PhD student - Mohamed 5 University-Rabat
>
>
>
>
>
>
>
>
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_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu>)
users mailing list users at lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
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