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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