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.christhunath...@nuigalway.ie Phone: +353 899811181, +91 9600752742 On Mon, Jul 20, 2020 at 6:43 PM Pietro Delugas <pdelu...@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 <vivek...@gmail.com> > *Sent: *Monday, July 20, 2020 2:54 PM > *To: *Quantum ESPRESSO users Forum <users@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 <pdelu...@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 <vivek...@gmail.com> > *Sent: *Monday, July 20, 2020 10:43 AM > *To: *Quantum ESPRESSO users Forum <users@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.christhunath...@nuigalway.ie > > Phone: +353 899811181, +91 9600752742 > > > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@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@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
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