[Wien] problems with convergence of SCF for AFM HoPtBi

[Laurence Marks]

I strongly suggest that you also look at the magnetic moments and what is
going on at the Fermi energy and with the 4f. Both :DIS &:ENE are
relatively crude tests and often don't tell the whole story.

HDLO can also be important for large RMTs similar to what you have.

Last, but not least, did you use runafm?

_____
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

On Wed, Oct 31, 2018, 4:10 PM tran at theochem.tuwien.ac.at <
tran at theochem.tuwien.ac.at> wrote:

> Hi,
>
> Can you show us how :DIS and :ENE are changing (grep them in case.scf).
>
> FT
>
> On Wednesday 2018-10-31 21:35, Kefeng wang wrote:
>
> >Date: Wed, 31 Oct 2018 21:35:38
> >From: Kefeng wang <wangkf80 at gmail.com>
> >Reply-To: A Mailing list for WIEN2k users <
> wien at zeus.theochem.tuwien.ac.at>
> >To: wien at zeus.theochem.tuwien.ac.at
> >Subject: [Wien] problems with convergence of SCF for AFM HoPtBi
> >
> >Dear all,
> >I am using wien17.1 to perform the DFT calculations for  HoPtBi. For the
> Non-magnetic case, the convergence for the SCF calculation has been
> achieved using 8000
> >k points while for the AFM case, it is not convergent at all using 4096 k
> points after 100 iterations. The charge and energy keep fluctuating.
> However, for
> >GdPtBi with the same lattice structure and AFM order, the corresponding
> calculations are convergent.  I felt very confused. Thanks a lot for your
> help!
> >
> >
> >The struct file for HoPtBi is shown below:
> >
> >R   LATTICE,NONEQUIV.ATOMS:  6 160 R3m
> >MODE OF CALC=RELA unit=bohr
> >  8.860595  8.860595 43.407874 90.000000 90.000000120.000000
> >ATOM  -1: X=0.87500000 Y=0.87500000 Z=0.87500000
> >          MULT= 1          ISPLIT= 4
> >Pt1        NPT=  781  R0=.000005000 RMT= 2.50000     Z:  78.
> >LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
> >                     0.0000000 1.0000000 0.0000000
> >                     0.0000000 0.0000000 1.0000000
> >ATOM  -2: X=0.37500000 Y=0.37500000 Z=0.37500000
> >          MULT= 1          ISPLIT= 4
> >Pt2        NPT=  781  R0=.000005000 RMT= 2.50000     Z:  78.
> >LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
> >                     0.0000000 1.0000000 0.0000000
> >                     0.0000000 0.0000000 1.0000000
> >ATOM  -3: X=0.00000000 Y=0.00000000 Z=0.00000000
> >          MULT= 1          ISPLIT= 4
> >Ho1        NPT=  781  R0=.000010000 RMT= 2.50000     Z:  67.
> >LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
> >                     0.0000000 1.0000000 0.0000000
> >                     0.0000000 0.0000000 1.0000000
> >ATOM  -4: X=0.50000000 Y=0.50000000 Z=0.50000000
> >          MULT= 1          ISPLIT= 4
> >Ho2        NPT=  781  R0=.000010000 RMT= 2.50000     Z:  67.
> >LOCAL ROT MATRIX:    1.0000000 0.0000000 0.                     0.0000000
> 0.0000000 1.0000000
> >ATOM  -5: X=0.75000000 Y=0.75000000 Z=0.75000000
> >          MULT= 1          ISPLIT= 4
> >Bi1        NPT=  781  R0=.000005000 RMT= 2.50000     Z:  83.
> >LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
> >                     0.0000000 1.0000000 0.0000000
> >                     0.0000000 0.0000000 1.0000000
> >ATOM  -6: X=0.25000000 Y=0.25000000 Z=0.25000000
> >          MULT= 1          ISPLIT= 4
> >Bi2        NPT=  781  R0=.000005000 RMT= 2.50000     Z:  83.
> >LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
> >                     0.0000000 1.0000000 0.0000000
> >                     0.0000000 0.0000000 1.0000000
> >   6      NUMBER OF SYMMETRY OPERATIONS
> > 1 0 0 0.00000000
> > 0 1 0 0.00000000
> > 0 0 1 0.00000000
> >       1
> > 0 0 1 0.00000000
> > 1 0 0 0.00000000
> > 0 1 0 0.00000000
> >       2
> > 0 1 0 0.00000000
> > 0 0 1 0.00000000
> > 1 0 0 0.00000000
> >       3
> > 0 1 0 0.00000000
> > 1 0 0 0.00000000
> > 0 0 1 0.00000000
> >       4
> > 1 0 0 0.00000000
> > 0 0 1 0.00000000
> > 0 1 0 0.00000000
> >       5
> > 0 0 1 0.00000000
> > 0 1 0 0.00000000
> > 1 0 0 0.00000000
> >       6
> >
> >Best,
> >Wang
> >
> >
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