[Pw_forum] Question on Estimated SCF Accuracy

[Giuseppe Mattioli]

Dear user
Please sign always your posts to the forum with name and scientific  
affiliation.

Yes, you are wasting your time and your calculation is likely never  
going to converge. Impossible to say more without seeing more details  
of your input file.
HTH
Giuseppe

Quoting Jon G <mike27971 at gmail.com>:

> I have a rather large unit cell(160 atoms that take up the entirety of the
> space - symmetry doesn't let me shrink the cell as far as I know)...
>
> My question is: Should scf accuracy be going down with each iteration? I
> don't have much experience on large systems and I'm wondering if I'm
> wasting my time on this calculation(which is still ongoing). I've cherry
> picked a few data points below to show you my dilemma.
>
> Iteration        SCF accuracy:
> 10th                < 10.8 Ry
> 20th                < 14 Ry
> 21st                < 618 Ry
> 50th                < 644 Ry
> 64th                < 207Ry
> 65th                < 469 Ry


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    Giuseppe Mattioli
    CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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