[Wien] How to set the occupation number in Wien2k?

[Peter Blaha]

Then the dmat and the scf-files do not fit together !

I've noted myself that sometimes the mixer does not properly "mix" the 
dmat files, i.e. the new dmat files and the mixed ones disagree and do 
not converge to the same numbers.

To check if this happens in your case:

compare the dmats of case.scfdmup, case.dmatup/dn_unmixed  (they MUST 
agree) and case.dmatup/dn.

If the unmixed dmats contain values close to 1, but the normal (mixed) 
dmats don't, you have such a case. Then do:

save_lapw calc_not_fully_converged
cp case.dmatup_unmixed case.dmatup   and dn
another runsp -so

Of course, l=0 means angular momentum l=0 ("s").


Am 03.08.2015 um 02:01 schrieb Bin Shao:
> The qtl lines for spin up is
>
> :QTL013: 1.0036 2.8012 0.2016 6.8976 0.9330 0.9328 0.9340 0.0384 0.0388
> 0.0388 0.0436 0.0436
>          Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low
> E-f-low
>
> There is 7 f electrons. Why the occupation number in dmat files is less
> than 7 (about 4)?
>
> The calculation got a magnetic solution with 7 muB and the dmat was from
> a GGA+SOC.
>
> "I usually use the magnetic field only together with l=0."
>
> what's the meaning of l? the quantum number of angular moment?
>
>
> --
> Bin Shao
> Postdoc
> Department of Physics, Tsinghua University
> Beijing 100084, P. R. China
> Email: binshao1118 at gmail.com <mailto:binshao1118 at gmail.com>
>
>
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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
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Austria
+43-1-5880115671