When calculating the PARCHG above Fermi level and below Fermi level, I find the
partial charge density above fermi level is larger then below fermi level.what is the
reason? does the partial charge density come from integrated DOS?
about PARCHG
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bossten
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about PARCHG
Last edited by bossten on Mon Jul 04, 2005 4:10 am, edited 1 time in total.
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admin
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about PARCHG
yes, it depends on
1) the range of integration
2) the DOS below/above E_f
1) the range of integration
2) the DOS below/above E_f
Last edited by admin on Mon Jul 04, 2005 2:17 pm, edited 1 time in total.
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ey
about PARCHG
Dear Admin, How can we do such a calculation by using vasp.4.6 ?
Last edited by ey on Sat Oct 17, 2009 7:27 am, edited 1 time in total.
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forsdan
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about PARCHG
ey: Please have a look in the manual on how to evaluate the partial charge density:
http://cms.mpi.univie.ac.at/vasp/vasp/node153.html
/Dan
http://cms.mpi.univie.ac.at/vasp/vasp/node153.html
/Dan
Last edited by forsdan on Sun Oct 18, 2009 8:23 am, edited 1 time in total.