[QE-users] c_bands: 2 eigenvalues not converged

[Vivek Christhunathan]

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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