[Wien] Ce does not converge

[Laurence Marks]

Additional point to what Peter said: if you are not optimizing positions,
sometimes MSEC3 is more stable than MSR1.

On Wed, Jan 29, 2020 at 11:13 AM Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> A "lanthanide" is NEVER simple.
>
> The 4f states in GGA are all at EF and form a very narrow band. Thus
> tiny changes in the potential move the 4f states relative to the broad
> s,d states and huge internal charge transfer can occur.
>
> RKmax=7 for a 4f element is MUCH too small. Use at least  8, better 9-10
>
> Use TEMP(S) with 6 mRy (at the beginning). It damps oszillations.
>
> Use a good k-mesh. 1000 k-points are by a factor of 10 too small.
>
> I'm not sure if GGA+U is very good for Ce metal, at least not for the
> low-volume fcc phase.
>
> Am 29.01.2020 um 17:26 schrieb delamora:
> > 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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> --
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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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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