[QE-users] c_bands: 2 eigenvalues not converged

[Vivek Christhunathan]

Pietro, thanks a lot for your answers. I will try them and let you know
the result.

Kind Regards,

Vivek C


__________________________________

Vivek Christhunathan

PhD researcher

Mechanical Engineering

College of Engineering and Informatics

Room 2053

Alice Perry Engineering Building

National University of Ireland Galway

Ireland
E-mail: v.christhunathan1 at nuigalway.ie
Phone: +353 899811181, +91 9600752742



On Mon, Jul 20, 2020 at 6:43 PM Pietro Delugas <pdelugas at sissa.it> wrote:

> If it doesn’t stop keep it going and if it finishes regularly you can use
> the results for the next calculations in your workflow.
>
>
>
> If it goes through you don’t need to increase the threshold.
>
> Usually the threshold is so low only for restarts and calculation reading
> the starting potential from file.
>
> If the threshold is an issue you can specify the starting threshold with
> the diago_thr_init entry in the &electrons namelist. But do this only if it
> is necessary.
>
> HTH
>
> Pietro
>
>
>
> Sent from Mail <https://go.microsoft.com/fwlink/?LinkId=550986> for
> Windows 10
>
>
>
> *From: *Vivek Christhunathan <vivekppn at gmail.com>
> *Sent: *Monday, July 20, 2020 2:54 PM
> *To: *Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> *Subject: *Re: [QE-users] c_bands: 2 eigenvalues not converged
>
>
>
> Hi Pietro,
>
>
>
> Many thanks for your reply.
>
>
>
> *>**Does the program stops becoause too many errors have not converged
> or, the calculation keeps going on ? *
>
>
>
> No, the calculation didn’t get stopped by Itself, I stopped the
> calculation after seeing that error.
>
>
>
> *>**In the latter case  I would not worry about the warning, it’s just a
> waning. *
>
>
>
> If this error won’t harm the results, can I move on to the next
> calculations such as scf, nscf, and etc.
>
>
>
> *>**In case it stops because too many eigenvalues have not converged, you
> have a very small threshold for the first iteration that may actually cause
> so many eigenvalues to fai to converge. *
>
>
>
> Can you please tell me how do I increase the threshold for the iterations?
>
>
>
> *>**Are you restarting the calculation after a stop or what? *
>
>
>
> No, I didn’t restart the calculation.
>
>
>
> On Mon 20 Jul 2020 at 2:21 p.m., Pietro Delugas <pdelugas at sissa.it> wrote:
>
> Hi
>
> Does the program stops becoause too many errors have not converged or, the
> calculation keeps going on ?
>
> In the latter case  I would not worry about the warning, it’s just a
> waning.
>
>
>
> In case it stops because too many eigenvalues have not converged, you have
> a very small threshold for the first iteration that may actually cause so
> many eigenvalues to fai to converge. Are  you  restarting the calculation
> after a stop or what ?
>
> Pietro
>
>
>
> Sent from Mail <https://go.microsoft.com/fwlink/?LinkId=550986> for
> Windows 10
>
>
>
> *From: *Vivek Christhunathan <vivekppn at gmail.com>
> *Sent: *Monday, July 20, 2020 10:43 AM
> *To: *Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> *Subject: *[QE-users] c_bands: 2 eigenvalues not converged
>
>
>
> Hi Everyone,
>
>
>
> Greetings!!!
>
>
>
> I am trying to do DOS calculation for metals co-doped anatase TiO2 which
> consist of 48 atoms (2x2x1 supercell). I have successfully completed the
> calculations for pure anatase TiO2 such as vc-relax, scf, nscf, dos and
> band calculations. But when I tried to do the very first calculation such
> as vc-relax for co-doped anatase TiO2 by using the same input
> parameters/values (which I have used in pure TiO2), I have been facing with
> the following error message in my output file.
>
>
>
>      iteration #  1     ecut=    60.00 Ry     beta= 0.30
>
>      Davidson diagonalization with overlap
>
>      c_bands:  5 eigenvalues not converged
>
>      c_bands:  4 eigenvalues not converged
>
>      c_bands:  4 eigenvalues not converged
>
>      ethr =  1.00E-06,  avg # of iterations = 22.2
>
>
>
> Usually, to rectify this kind of error we tune the input parameters/values
> [by increasing the cut off (ecutwfc, ecutrho) and decreasing the conv_thr].
> Can you please help or suggest me any solution to rectify the error appears
> for the co-doping system without adjusting the input value because I am
> trying to compare the results of the co-doped system with the pure system.
> please find the attached files for the reference.
>
>
>
> Your response is highly appreciated.
>
>
>
> Thanks in advance.
>
>
>
> Kind Regards,
>
> Vivek C
>
>
>
> __________________________________
>
> Vivek Christhunathan
>
> PhD researcher
>
> Mechanical Engineering
>
> College of Engineering and Informatics
>
> Room 2053
>
> Alice Perry Engineering Building
>
> National University of Ireland Galway
>
> Ireland
>
> E-mail: v.christhunathan1 at nuigalway.ie
>
> Phone: +353 899811181, +91 9600752742
>
>
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200720/beedf650/attachment.html>