[Wien] convergence problem

[fatima DFT]

Thank you Sir,
Your answer helped me to identify the source of error. The structure file
is not good. Now I have new structure file and the optimization is going on
as expected.

The new structure is taken from this paper: Alonso et al.
<http://pubs.acs.org/doi/pdf/10.1021/ic990921e>
Table 2 column 2.

But the authors (also most of the authors) have reported this structure as
Pbnm and when I initialized the structure it shows a warning and automatic
stabilize in Pnma SG.

Is this normal?




On Fri, May 26, 2017 at 8:51 PM, Laurence Marks <L-marks at northwestern.edu>
wrote:

> Most structures (almost all) have higher symmetry. You probably used a
> not so good location for the structure.
>

Yes, it was the problem in structure. Now I have new structure file and
optimization is going on as expected.


>
> Pr is a rare-earth with a normal valence of +3, for which you need +U
> or -eece otherwise the unoccupied 4f will turn it metallic. Not sure
> if you need it for +U to get an insulator; for a proper result you
> probably do.
>
> I strongly suggest that you run many more simpler cases using MSR1a
> before trying something as hard as this.
>
> Sure, Sir! I should test many test cases first.
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