[Wien] Ce does not converge

[Laurence Marks]

RMTs ?

These are probably large, HDLO may be needed., larger RKMax and VNS.

On Wed, Jan 29, 2020 at 10:26 AM delamora <delamora at unam.mx> wrote:

> Dear WIEN2k community;
> I tried to make a spin polarized calculation the Ce metal;
> FCC a=b=c=5.16A with a U=5eV
> and also an antiferromagnetic calculation
> a=b=c/sqrt(2), c=5.16A
> Ce up; 0,0,0
> Ce dn; 1/2, 1/2, 1/2
> and they did not converge with cc=0.001
>
> for the ferromagnetic calculation I did 140 iterations with RxK=7 and
> #K=10,000
> :ENERGY convergence:  0 0 .0000693950000000
> :ENERGY convergence:  0 0 .0001091800000000
> :ENERGY convergence:  0 0 .0002001000000000
> :DIS  :  CHARGE DISTANCE       ( 0.0377909 for atom    1 spin 1)
>  0.0820411
> :DIS  :  CHARGE DISTANCE       ( 0.0301614 for atom    1 spin 1)
>  0.0685493
> :DIS  :  CHARGE DISTANCE       ( 0.0278653 for atom    1 spin 1)
>  0.0641289
>
> for the antiferromagnetic calculation I had RxK=7 and #K=1,000 and I did
> 63 iterations
>
> I find confusing that a simple calculation for a lanthanide element does
> not converge.
>
> Pablo
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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: www.numis.northwestern.edu/MURI
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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