[Wien] convergence problem

[Laurence Marks]

See http://www.globalsino.com/EM/page3013.html -- they are equivalent,
except Wien prefers ones to simplify the symmetry.

On May 26, 2017 17:04, "fatima DFT" <fatimadft5 at gmail.com> wrote:

> 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.
> <https://urldefense.proofpoint.com/v2/url?u=http-3A__pubs.acs.org_doi_pdf_10.1021_ic990921e&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=heNvrHigeplBetE6QItDeRrjzTZBnL0eynirAtC9j-s&s=5PLjZo7MMCrABGUjpsw_zpSdXLoKETOGLWzhLk4FVYM&e=>
> 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.
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20170526/7f19e816/attachment.html>