[Pw_forum] Constrained magnetization calculations on doped cell will not converge

[Jeffrey Mullen]

Thanks for the response, Paolo. Based on your suggestion, I reran an SCF
calculation and a RELAX calculation simply by commenting  out the
magnetization related flags in the input file. The calculation proceeds as
I expect it to. There was no need to change atomic positions or cell
parameters in order to converge the system to expected values.

Regards

Jeff Mullen, PhD
North Carolina State University

On Wed, Nov 8, 2017 at 1:03 PM, Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> On Wed, Nov 8, 2017 at 3:59 PM, Jeffrey Mullen <jtmullen at ncsu.edu> wrote:
>
>      estimated scf accuracy    <    9195.18118944 Ry
>>      estimated scf accuracy    <    9595.61384890 Ry
>>      estimated scf accuracy    <   10668.19123448 Ry
>>      estimated scf accuracy    <    8674.33184988 Ry
>>      estimated scf accuracy    <   10284.22871137 Ry
>>      estimated scf accuracy    <    7712.40566666 Ry
>>      estimated scf accuracy    <    8482.35738594 Ry
>>      estimated scf accuracy    <    9385.66444081 Ry
>>      estimated scf accuracy    <    8720.98552610 Ry
>>      estimated scf accuracy    <   10700.22801358 Ry
>>      estimated scf accuracy    <   11622.15976529 Ry
>>      estimated scf accuracy    <   10474.22752741 Ry
>>      estimated scf accuracy    <   12212.06974477 Ry
>>      estimated scf accuracy    <   10317.40668337 Ry
>>      estimated scf accuracy    <   11908.95640393 Ry
>>      estimated scf accuracy    <   11244.08847431 Ry
>>      estimated scf accuracy    <   10030.78189283 Ry
>>      estimated scf accuracy    <   11404.75835493 Ry
>>      estimated scf accuracy    <   10166.54181955 Ry
>>      estimated scf accuracy    <   11266.67685047 Ry
>>      estimated scf accuracy    <    9588.30548883 Ry
>>      estimated scf accuracy    <   11971.16137165 Ry
>>      estimated scf accuracy    <   10109.23777213 Ry
>>      estimated scf accuracy    <   10332.43063917 Ry
>>      estimated scf accuracy    <   10149.87556671 Ry
>>      estimated scf accuracy    <    9348.01440051 Ry
>>      estimated scf accuracy    <   13629.68937599 Ry
>>      estimated scf accuracy    <    9074.81346315 Ry
>>      estimated scf accuracy    <    9378.08640942 Ry
>>      estimated scf accuracy    <   10010.57416910 Ry
>>      estimated scf accuracy    <    8566.82065492 Ry
>>      estimated scf accuracy    <   12137.47227188 Ry
>>
>> Can anyone correct my understanding, or point me towards a path for
>> convergence ?
>>
>
> I would first of all check your input positions and cell. Bad convergence
> typically looks like
>      estimated scf accuracy    <      11.68537745 Ry
>      estimated scf accuracy    <      36.02648919 Ry
>      estimated scf accuracy    <       4.74033096 Ry
>      estimated scf accuracy    <       1.46403603 Ry
>      estimated scf accuracy    <       5.39415687 Ry
>      estimated scf accuracy    <       0.18583059 Ry
>      estimated scf accuracy    <       0.09495075 Ry
>      estimated scf accuracy    <       0.03183012 Ry
>      estimated scf accuracy    <       0.05702817 Ry
>      estimated scf accuracy    <       0.00823033 Ry
>      estimated scf accuracy    <       0.01072928 Ry
>      estimated scf accuracy    <       0.00789618 Ry
>      estimated scf accuracy    <       0.02544810 Ry
>      estimated scf accuracy    <       0.00228858 Ry
>      estimated scf accuracy    <       0.00518260 Ry
>      estimated scf accuracy    <       0.00148687 Ry
>      estimated scf accuracy    <       0.00073853 Ry
>      estimated scf accuracy    <       0.00100362 Ry
>      estimated scf accuracy    <       0.02082790 Ry
> (last number increased by a factor 10 to make my point, this specific run
> actually converges :-) )
> Your numbers are orders of magnitude wrong.
>
> Paolo
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216 <+39%200432%20558216>, fax +39-0432-558222
> <+39%200432%20558222>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20171112/ac9c4f66/attachment.html>