[QE-users] My slab system does not converge during optimization.Can you help me?
Thomas Brumme
tbrumme at msx.tu-dresden.de
Fri May 7 09:55:06 CEST 2021
Dear Jayfe,
good to see that you managed to solve the problem :) Next time you can
help someone else ;)
Remember that once you use the dipole correction you have to set eamp to
zero since there is a finite default value.
Cheerio
Thomas
On 5/7/21 8:37 AM, Jayfe Anthony Abrea wrote:
> Dear Dr. Thomas,
>
> For the long time tweaking and troubleshooting, I was able to provide
> a way for my calculations involving Mn to converge. I want to thank
> you for your inputs and suggestions.
>
> What I did is to follow your suggestion of changing the Mn
> pseudopotential from 1.0.0 to the older 0.3.1 version. I'm not sure
> why it converges on the older version in contrast to the newer one. It
> was the least expected change that I wanted to do to my setup but
> somehow it works. I redo the convergence test using 0.3.1 version and
> I found the convergence at around 65 Ry cutoff, same as the one
> suggested by the materialscloud.org <http://materialscloud.org> site.
> There's only a difference of 0.0015 Ry on calculated energies between
> using 65 Ry cutoff and 120 Ry cutoff. Using beyond 100 Ry cutoff has
> driven my computer crazy thus I would opt to use the least cutoff
> viable for me. I'd be using the dual of 12 to be safe. I can also
> revert back to a simpler setup (e.g. removing eamp, esm; using
> 'david') for my further calculations.
>
> I am grateful for your time looking at my predicament Dr. Thomas. Such
> a pleasure having a correspondence with you. Hoping to keep in touch
> with you in the future.
>
> Thank you once again.
>
> Cheers,
>
> Jayfe Anthony Abrea
> Graduate Student
> University of San Carlos
>
> On Wed, Apr 21, 2021 at 2:48 PM Thomas Brumme
> <tbrumme at msx.tu-dresden.de <mailto:tbrumme at msx.tu-dresden.de>> wrote:
>
> Dear Jayfe,
>
> having a closer look at your input I'm a bit confused about some
> things but lets try to stick first to your specific
> problem - you mentioned in your first email, that the calculation
> is running with elements other than Mn and
> that you thus think that Mn is the problem.
>
> Now, did you try replacing the pseudopotential?
>
> Looking at the graph of the SSSP:
> https://www.materialscloud.org/discover/sssp/plot/precision/Mn
> <https://www.materialscloud.org/discover/sssp/plot/precision/Mn>
> I see that the pseudopotential you're using might have some
> problem - even with a dual of 16 it is not really
> looking good until a cutoff of about 120 Ry. Sure, phonons and
> related properties are different from standard
> scf convergence, but it is weird. Maybe try using the older 0.3.1
> version of the pslibrary.
>
> Did you try to increase the cutoff?
>
> Considering the very same graph of the SSSP, I think that a cutoff
> of 45 Ry is just not enough for Mn.
> Try increasing in reasonable steps (i.e., 50, 60, 70) with a dual
> of 8 or 16 for the 0.3.1 or the 1.0.0 version of
> the pslibrary, respectively. If it converges (only one scf, no
> relaxation, but printing the forces) compare results
> to see what might be a converged value. How big is the change in
> the total energy? How do the forces
> converge? What about magnetization? And so on and so forth... The
> standard way to get a reasonable set of
> ecutwfc and ecutrho for your system...
>
> So, concerning your input:
>
> I know that you created the input with some tool, but it does not
> make sense. You should check this...
> First of all, delete everything which you don't use, just to be
> sure that there is no problem. Why do you set
> esm parameters, if you don't use the method? Why is eamp still set
> to a finite value? Before trying some
> different diagonalization methods try the standard 'david'.
> startingpot and startingwfc usually don't need to
> be set.
>
> In summary, I would try to change the pseudo and increase the
> cutoff. And I would clean the input. Then you
> need to make convergence checks.
>
> Regards
>
> Thomas
>
>
> On 4/20/21 4:55 PM, Jayfe Anthony Abrea wrote:
>>
>> Hello Dr. Thomas,
>>
>> First of all, I would like to thank you for giving your inputs on
>> my case last week. I do hope you can still extend a helping hand
>> on this predicament of mine.
>>
>> I would like to give you an update on my predicament on
>> optimization process. Attached in this email is my input file in
>> which the eamp was set to zero. During calculations, the results
>> are still oscillating for each iteration. I didn’t stopped the
>> calculation but I can see that it’s not going better. It even
>> gave a positive value for calculated scf energy per iteration as
>> seen in this pic:
>>
>> https://cviscpshs-my.sharepoint.com/:i:/g/personal/jaabrea_cvisc_pshs_edu_ph/Eat1rLSbCO9Mth7ra0er6PwBfrWsXtUj9s7f_mOPkckzgA?e=lQWb4L
>> <https://cviscpshs-my.sharepoint.com/:i:/g/personal/jaabrea_cvisc_pshs_edu_ph/Eat1rLSbCO9Mth7ra0er6PwBfrWsXtUj9s7f_mOPkckzgA?e=lQWb4L>
>>
>> The accuracies for each iteration are very low for each iteration
>> as seen in this pic:
>>
>> https://cviscpshs-my.sharepoint.com/:i:/g/personal/jaabrea_cvisc_pshs_edu_ph/Ebnkk0mfJjlKiFkMffu63HkBYml45BOtNl3q8JjB_JkTJQ?e=ZRpyqc
>> <https://cviscpshs-my.sharepoint.com/:i:/g/personal/jaabrea_cvisc_pshs_edu_ph/Ebnkk0mfJjlKiFkMffu63HkBYml45BOtNl3q8JjB_JkTJQ?e=ZRpyqc>
>>
>> Then let me share to you the ongoing result for the magnetization
>> for each iteration in this pic:
>>
>> https://cviscpshs-my.sharepoint.com/:i:/g/personal/jaabrea_cvisc_pshs_edu_ph/Eat1rLSbCO9Mth7ra0er6PwBrm1Ki8UqakTaleeJ8Nleng?e=4oIMv9
>> <https://cviscpshs-my.sharepoint.com/:i:/g/personal/jaabrea_cvisc_pshs_edu_ph/Eat1rLSbCO9Mth7ra0er6PwBrm1Ki8UqakTaleeJ8Nleng?e=4oIMv9>
>>
>> I hope you can shed light to this matter Dr. Thomas. I’m not sure
>> now as to why the Mn cannot undergo proper optimization unlike
>> the Fe and Co.
>>
>> Best regards,
>>
>> Jayfe
>>
>> Sent from Mail <https://go.microsoft.com/fwlink/?LinkId=550986>
>> for Windows 10
>>
> --
> Dr. rer. nat. Thomas Brumme
> Theoretical chemistry
> TU Dresden - BAR / II49
> Helmholtzstr. 18
> 01069 Dresden
>
> Tel: +49 (0)351 463 40844
>
> email:thomas.brumme at tu-dresden.de <mailto:thomas.brumme at tu-dresden.de>
>
--
Dr. rer. nat. Thomas Brumme
Theoretical chemistry
TU Dresden - BAR / II49
Helmholtzstr. 18
01069 Dresden
Tel: +49 (0)351 463 40844
email: thomas.brumme at tu-dresden.de
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20210507/4d7fb44a/attachment.html>
More information about the users
mailing list