[Pw_forum] file not converging

kajal jindal kajalmh18 at gmail.com
Tue Mar 16 13:02:35 CET 2010


I am working on a 3*3*3 supercell of ZnO...and I am doping Co into it... but
when I am doing the scf calculations, the file does not converge..... The
scf Accuracy keeps on oscillating and finally displays the message "100
iterations completed, file does not converge".... I have read forum
regarding this problem.. and have accordingly increased the  value of
degauss to 0.05...ecutwfc to 30 Ry....ecutrho to 400 Ry....
I have kept mixing_ beta=0.1... amd mixing_mode = local-TF.....
My structure has 969 electrons and accordingly I have kept the value of
nbnd=600...
So can anybody plz suggest me where am I making a mistake????????What should
I do in order to make my file converge...

Thanks in advance...
sincerely,
Miss Kajal
(UTA)(University of Delhi)
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