[Wien] problems with convergence of SCF for AFM HoPtBi

[Laurence Marks]

What you sent shows that the magnetic moments are "Walking". They were 3.77
at the start of what you sent, and are starting to converge to 3.74 at the
end. :FER shows similar behavior. This is *not* oscillation -- do not just
look at :DIS and :ENE.

HDLO are described in the user guide but not in any detail. (Note to Peter,
something more specific would be useful). As a simple example for just one
atom in case.in1, below I added a HDLO for the d level:

0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 0.30
0.0000 CONT 1 0 -7.77 0.0001 STOP 1 1 0.30 0.0000 CONT 1 1 -4.80 0.0001
STOP 1 2 0.30 0.0010 CONT 1
2    0.30      0.0000 CONT 2  << Added HDLO here

Don't just copy this, read the UG.

N.B., changing to TEMPS might help as well (crossing email from Peter). I
suggest TEMPS, as TEMP is problematic with the PORT minimizer (it is OK
with MSR1a). Reduce the temperature to 0.0018 (room temperature) or switch
to TETRA when it is converged.

On Mon, Nov 5, 2018 at 8:52 AM Kefeng wang <wangkf80 at gmail.com> wrote:

> Dear Professor Laurence Marks,
>
>
> Thanks a lot for your great suggestions. I use runsp to perform the calculations. In additon, could you kindly tell me where I can get the information for HDLO?
>
>
>
> Moments for spin-up Ho  for the last 20 cycles are as follows:
>
> :MMI003: MAGNETIC MOMENT IN SPHERE   3    =    3.77299
> :MMI003: MAGNETIC MOMENT IN SPHERE   3    =    3.76265
> :MMI003: MAGNETIC MOMENT IN SPHERE   3    =    3.75577
> :MMI003: MAGNETIC MOMENT IN SPHERE   3    =    3.75164
> :MMI003: MAGNETIC MOMENT IN SPHERE   3    =    3.75338
> :MMI003: MAGNETIC MOMENT IN SPHERE   3    =    3.75128
> :MMI003: MAGNETIC MOMENT IN SPHERE   3    =    3.75945
> :MMI003: MAGNETIC MOMENT IN SPHERE   3    =    3.75596
> :MMI003: MAGNETIC MOMENT IN SPHERE   3    =    3.75285
> :MMI003: MAGNETIC MOMENT IN SPHERE   3    =    3.75474
> :MMI003: MAGNETIC MOMENT IN SPHERE   3    =    3.75939
> :MMI003: MAGNETIC MOMENT IN SPHERE   3    =    3.75724
> :MMI003: MAGNETIC MOMENT IN SPHERE   3    =    3.75283
> :MMI003: MAGNETIC MOMENT IN SPHERE   3    =    3.74206
> :MMI003: MAGNETIC MOMENT IN SPHERE   3    =    3.74114
> :MMI003: MAGNETIC MOMENT IN SPHERE   3    =    3.74064
> :MMI003: MAGNETIC MOMENT IN SPHERE   3    =    3.74125
> :MMI003: MAGNETIC MOMENT IN SPHERE   3    =    3.74089
> :MMI003: MAGNETIC MOMENT IN SPHERE   3    =    3.74351
> :MMI003: MAGNETIC MOMENT IN SPHERE   3    =    3.74294
>
>
> What can we get from that? I am confused. Due to the limit of the size of mail, I will show the change of Fermi energy in the next mail.
>
>
> Best,
>
> Wang
>
>

-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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