[QE-users] c_bands: 2 eigenvalues not converged

[Vivek Christhunathan]

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
>
>
> _______________________________________________
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