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.christhunath...@nuigalway.ie Phone: +353 899811181, +91 9600752742
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