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Band decomposed charge density

Posted: Mon Sep 06, 2010 7:22 pm
by jlrch
If I understand correctly, you specify in array IBAND the number of the bands whose charge density is to be printed. However, how do you select among spin up or spin down bands in spin-polarized calculations?

Band decomposed charge density

Posted: Mon Sep 06, 2010 8:12 pm
by metosa
The resulting PARCHG* file contains charge density grid for spin_up_+_spin_down and spin_up_-_spin_down . You need to add these two and divide by 2 to get spin_up or subtract to get spin_down...

Band decomposed charge density

Posted: Mon Sep 06, 2010 8:12 pm
by metosa
The resulting PARCHG* file contains charge density grid for spin_up_+_spin_down and spin_up_-_spin_down . You need to add these two and divide by 2 to get spin_up or subtract to get spin_down...

Band decomposed charge density

Posted: Tue Sep 07, 2010 12:02 am
by jlrch
Does it mean that the data written to the PARCHG file correspond to the sum of the charge density of the spin up band number n and the charge density of the spin down band number n and to their difference?

Band decomposed charge density

Posted: Tue Sep 07, 2010 1:11 am
by jlrch
Actually, the second part of the density written to the PARCHG file is the same as the first part so the substraction gives zero.

Band decomposed charge density

Posted: Thu Sep 09, 2010 6:00 pm
by zoowe
They are not. You should check your read statement