Queries about input and output files, running specific calculations, etc.
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saubanere
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#1
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by saubanere » Tue May 18, 2010 8:56 am
I try to calculate the total number and the number of d electron for the Co atom (d8s1 configuration) as the function of the Wigner Seitz radius. To compute this I set in the INCAR the flag
LORBIT=0 and I change the value of the Flag 0.05 < RWIGS < 2.5 Angstroem.
The problem that I find is that for RWING -> 0 the Number of d electrons seems to converge a value of 5.3 electrons
Is there a minimum default sphere of integration or bad input parameter in INCAR file ?
Thanks in advance for your response,
Best regards,
Matthieu
Last edited by
saubanere on Tue May 18, 2010 8:56 am, edited 1 time in total.
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support_vasp
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#2
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by support_vasp » Wed Sep 11, 2024 2:18 pm
Hi,
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