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

[Paolo Giannozzi]

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, fax +39-0432-558222
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