How to calculate the charge density of spin-up electrons?

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MDrizzle · #1 Post by **MDrizzle** » Wed Aug 02, 2006 6:33 pm

Dear Sir or Madam,

Is there anybody could give me a favour? I wish to calculate the charge density of spin-up electrons. How could I generate it?

Thanks very much!

Best regards,
MD

#2 Post by **admin** » Fri Aug 04, 2006 1:10 pm

do a spin-polarized calculation (ISPIN=2). CHGCAR then contains two blocks of data, the first one (i) is the charge density (up+down), the second one (ii) the spin density (up - down). So, a combination of 0.5*[ (i) + (ii) ]
gives the charge density of spin-up electrons only.