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Question regarding partial DOS.

From: Z_Lin <applelinux@gmail.com>
To: forum@abinit.org
Subject: Question regarding partial DOS.
Date: Thu, 24 Jan 2008 14:04:43 -0500
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Hi,

I try to calculate the partial DOS for a simple system, such as bulk Cu. By putting prtdos=3 in the input file, I got the partials according to the manual. It seems clear to me that changing the value of ratsph will lead to variation of the s, p, d DOS since the radius of the integrated sphere is changed. But wouldn't the summation of these partial DOS be equal to the total DOS from the same calculation with prtdos=2? For example, on http://cst-www.nrl.navy.mil/ElectronicStructureDatabase/ , the total DOS is equal to the sum of DOS of s, p, d (tg,e2g).

Can anyone help me with this puzzle? Thanks.

Best,
Zhibin Lin

Question regarding partial DOS., Z_Lin, 01/24/2008
- Re: [abinit-forum] Question regarding partial DOS., Matthieu Verstraete, 01/25/2008