Negative electronic configuration in scf

[LavendaRaphael]

I am using feff10.0 to perform O K-edge XANES simulation on a Pt/O surface system. But after the first SCF cycle, convergence.scf.fine gave me this non-physical negative electron configuration:

 SCF ITERATION NUMBER  1
   Electronic configuration
   type     l     N_el
      0     0    1.455
      0     1    3.711
      0     2   -3.679
      0     3    0.000
      1     0    1.455
...

And the stdout feff.log show:

...
 Found bad counts.
  Occupation number in getorb is     0.000
  Will repeat this iteration
 Found bad counts.
  Occupation number in getorb is     1.000
  Will repeat this iteration
 Found bad counts.
  Occupation number in getorb is     0.000
  Will repeat this iteration
 Found bad counts.
  Occupation number in getorb is     0.000
  Will repeat this iteration
 Found bad counts.
  Occupation number in getorb is     1.000
  Will repeat this iteration
 Found bad counts.
  Occupation number in getorb is     0.000
  Will repeat this iteration
 Found bad counts.
  Occupation number in getorb is     0.000
  Will repeat this iteration
 FRNRM Could not integrate enough charge to reach required z.
 FRNRM-1
...

All the related files have been attached. Is there any suggestions? test.zip

feff.inp

CIF feff.cif
RECIPROCAL
TARGET 1
TITLE test
XANES 4.0
POLARIZATION 0.0 0.0 1.0
KMESH 100
EGRID
e_grid -10 20 0.1
COREHOLE RPA
EDGE K
SCF 7.0
* EXCHANGE 0 0 0.0
* CHBROADENING 0
CHWIDTH 0.45
FMS 9.0 0 2
* CORRECTIONS 0.0 0.0
ABSOLUTE

[jjkas]

Hi Feifei, It seems the automatic choice of Ewald parameter eta. You can fix this by including the STRFAC card: STRFAC 1.0 0.0 0.0 Let me know if this works.

On Thu, Dec 9, 2021 at 5:47 PM Feifei Tian @.***> wrote:

I am using feff10.0 to perform O K-edge XANES simulation on a Pt/O surface system. But after the first SCF cycle, convergence.scf.fine gave me this non-physical negative electron configuration:

SCF ITERATION NUMBER 1 Electronic configuration type l N_el 0 0 1.455 0 1 3.711 0 2 -3.679 0 3 0.000 1 0 1.455 ...

And the stdout feff.log show:

... Found bad counts. Occupation number in getorb is 0.000 Will repeat this iteration Found bad counts. Occupation number in getorb is 1.000 Will repeat this iteration Found bad counts. Occupation number in getorb is 0.000 Will repeat this iteration Found bad counts. Occupation number in getorb is 0.000 Will repeat this iteration Found bad counts. Occupation number in getorb is 1.000 Will repeat this iteration Found bad counts. Occupation number in getorb is 0.000 Will repeat this iteration Found bad counts. Occupation number in getorb is 0.000 Will repeat this iteration FRNRM Could not integrate enough charge to reach required z. FRNRM-1 ...

All the related files have been attached. Is there any suggestions? test.zip https://github.com/times-software/feff10/files/7689486/test.zip feff.inp

CIF feff.cif RECIPROCAL TARGET 1 TITLE test XANES 4.0 POLARIZATION 0.0 0.0 1.0 KMESH 100 EGRID e_grid -10 20 0.1 COREHOLE RPA EDGE K SCF 7.0

• EXCHANGE 0 0 0.0
• CHBROADENING 0 CHWIDTH 0.45 FMS 9.0 0 2
• CORRECTIONS 0.0 0.0 ABSOLUTE

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[LavendaRaphael]

Hi Feifei, It seems the automatic choice of Ewald parameter eta. You can fix this by including the STRFAC card: STRFAC 1.0 0.0 0.0 Let me know if this works.

@jjkas Thank you very much. Your suggestion works well for me!