Hi all,
I tried to calculate core level shifts (Ag 3d).
In the second run (ICORELEVEL = 2) I received the message
"
RMM: 12 -0.857059197450E+03 -0.96199E-01 -0.77371E-01 2588 0.516E-01
BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1548.00096 new 1549.00095
0.212E+01
"
I guess the possible source of the problem is:
I added
"
CLNT = 2
CLN = 3 ! for Ag 3d5/2: n=3
CLL = 3 ! l=3
CLZ = 1.0 ! number of removed electrons
"
only for the second run.
Should I add this in both runs?
Thanks in advance
Rolf
Calculation of core-level shifts
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Oettking
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Calculation of core-level shifts
Last edited by Oettking on Mon Nov 07, 2005 7:50 am, edited 1 time in total.
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admin
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Calculation of core-level shifts
This warning is due to the fact that in the final state (ICORELEVEL=2)
1 electron is removed.
1 electron is removed.
Last edited by admin on Wed Nov 16, 2005 3:40 pm, edited 1 time in total.
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admin
- Administrator
- Posts: 2921
- Joined: Tue Aug 03, 2004 8:18 am
- License Nr.: 458
Calculation of core-level shifts
This warning is due to the fact that in the final state (ICORELEVEL=2)
1 electron is removed.
1 electron is removed.
Last edited by admin on Wed Nov 16, 2005 3:41 pm, edited 1 time in total.