[QE-users] c_bands: 2 eigenvalues not converged

[Pietro Delugas]

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 for Windows 10

From: Vivek Christhunathan
Sent: Monday, July 20, 2020 10:43 AM
To: Quantum ESPRESSO users Forum
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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