I calculated a donor impurity level with the ISPIN =2 and the electron distribution being 0.5 for spin up and 0.5 for spin down in the OUTCAR file. This is reasonable? Moreover, the most unexpected thing is that the spin down charge density distribution displayed by VMD is void and the part of spin up ia all ?
I kind of wonder this is why? Is the calculation is problematic or the software VMD display is suspectable?
Thanks for your answer. !heart
Can the electron distribution being 0.5 for spin up and 0.5 for spin down in OUTCAR?
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handxiaoxi
Can the electron distribution being 0.5 for spin up and 0.5 for spin down in OUTCAR?
Last edited by handxiaoxi on Sat Aug 11, 2012 4:30 am, edited 1 time in total.
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support_vasp
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Re: Can the electron distribution being 0.5 for spin up and 0.5 for spin down in OUTCAR?
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