[Pw_forum] Pw_forum Digest, Vol 32, Issue 31

[george manyali]

>
> Dear all,
>            I am doing total energy calculation for a system having two
> atoms per unit cell. When doing it I am getting converged total energies
> upto lattice constant a=7 bohr. When doing calculation for higher values of
> a=8 bohr, I am getting following message.
>
> convergence not achieved.
> end of calculation.
>
> and as a result, i am not getting value of total energy.
> so, help me
>
> thanks in advance


Dear Shyam,
there are several reasons as to why your system is not converging so try the
following :increase the number of iterations(default value is 100)  and use
a small value of mixing beta(default is 0.7)
hope that helps!
George Manyali
Physics Department
Moi University
Chepkoilel Campus

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