[Wien] Question on convergence of charged state

[Laurence Marks]

I assume that you have correctly changed the number of electrons in both
case.in2(c) and case.inm.

Beyond that, please execute and send me the output (or the list)

tail -n 50000 *.scf | grep -e :ADIST -e :DIR -e :MV -e GREED -e :FRMS -e
:ENE -e :CHARG -e PRATT \
-e :DIS -e "MIXING SC" -e ":RANK" -e PLANE | \
grep -v -e "with 1.0" -e scheme -e CONTRIBUTION | \
tail -44

Without some more information about what is going on it is impossible to
say anything beyond vague and probably incorrect general statements.


On Mon, Feb 22, 2016 at 5:45 PM, Hu, Wenhao <wenhao-hu at uiowa.edu> wrote:

> Hi, all:
>
> I met some convergence issue when I made the charged state calculation.
> The situation is, when I made a charged state calculation, the SCF can’t
> achieve convergence. But in all neutral and most charged states, this issue
> won’t show up but only in certain charged states. For your convenience, the
> calculation I’m making is an isolated vacancy on diamond surface. I
> observed that the defect levels tend to be highly unlocalized which makes
> the related bands very dispersive. In this sense, the magnetic moment
> exhibits to be highly unstable:
>
> :MMTOT:  SPIN MAGNETIC MOMENT IN CELL     =    0.53572
> :MMTOT:  SPIN MAGNETIC MOMENT IN CELL     =    0.18060
> :MMTOT:  SPIN MAGNETIC MOMENT IN CELL     =    0.10316
> :MMTOT:  SPIN MAGNETIC MOMENT IN CELL     =    0.11329
> :MMTOT:  SPIN MAGNETIC MOMENT IN CELL     =    0.11916
> :MMTOT:  SPIN MAGNETIC MOMENT IN CELL     =   -0.04368
> :MMTOT:  SPIN MAGNETIC MOMENT IN CELL     =    0.06194
> :MMTOT:  SPIN MAGNETIC MOMENT IN CELL     =    0.22852
> :MMTOT:  SPIN MAGNETIC MOMENT IN CELL     =    0.24276
> :MMTOT:  SPIN MAGNETIC MOMENT IN CELL     =    0.20449
>
> Also, By checking the :DIS label:
>
> :DIS  :  CHARGE DISTANCE       ( 0.0591612 for atom   49 spin 1)
> 0.0126272
> :DIS  :  CHARGE DISTANCE       ( 0.1016792 for atom   49 spin 1)
> 0.0145533
> :DIS  :  CHARGE DISTANCE       ( 0.0768202 for atom   49 spin 1)
> 0.0186368
> :DIS  :  CHARGE DISTANCE       ( 0.0771968 for atom   49 spin 1)
> 0.0136267
> :DIS  :  CHARGE DISTANCE       ( 0.0825579 for atom   49 spin 1)
> 0.0120297
> :DIS  :  CHARGE DISTANCE       ( 0.0805263 for atom   49 spin 1)
> 0.0113403
> :DIS  :  CHARGE DISTANCE       ( 0.0750162 for atom   49 spin 1)
> 0.0110824
> :DIS  :  CHARGE DISTANCE       ( 0.0710646 for atom   49 spin 1)
> 0.0105623
> :DIS  :  CHARGE DISTANCE       ( 0.0486714 for atom   49 spin 1)
> 0.0087271
> :DIS  :  CHARGE DISTANCE       ( 0.0630542 for atom   49 spin 1)
> 0.0120210
>
> the atom 49 (surface C on the edge of unit cell) seems to be the issue. I
> doubted it’s due to the k mesh I’m using is too coarse. Thus, I tried a
> finer k mesh (increase from 3x3x2 to 5x5x2) but it didn't make a difference
> still. Before using a finer k mesh, can anyone give a suggestion on this?
> If any other information about my calculation is needed, please let me know.
>
> thanks!
> Wenhao
>
>
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-- 
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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