Hi,
In the vasp.4.6.12 version, when performing a DOS calculation (LORBIT=12, PAW, GGA 91, blablabla), a table appears at the end of the OUTCAR file, named "total charge".
WHAT is its meaning ?
Cheers.
G.
(since this mel, we used the "Bader charge analysis" http://theory.cm.utexas.edu/bader/
Great !
-------OUTCAR file ; 32 C (4x32 electrons), 1 Ti (4 electrons)------
total charge
# of ion s p d tot
----------------------------------------
1 .861 1.806 .000 2.667
2 .861 1.808 .000 2.669
3 .864 1.783 .000 2.647
4 .865 1.791 .000 2.656
5 .864 1.784 .000 2.648
6 .865 1.790 .000 2.655
7 .866 1.790 .000 2.656
8 .865 1.793 .000 2.658
9 .866 1.791 .000 2.657
10 .866 1.791 .000 2.657
11 .866 1.795 .000 2.661
12 .865 1.790 .000 2.655
13 .866 1.792 .000 2.658
14 .865 1.792 .000 2.658
15 .865 1.793 .000 2.658
16 .866 1.789 .000 2.655
17 .866 1.791 .000 2.657
18 .866 1.791 .000 2.657
19 .865 1.791 .000 2.656
20 .864 1.783 .000 2.647
21 .865 1.792 .000 2.658
22 .866 1.792 .000 2.658
23 .865 1.789 .000 2.654
24 .865 1.791 .000 2.657
25 .866 1.792 .000 2.658
26 .866 1.792 .000 2.658
27 .865 1.790 .000 2.655
28 .866 1.795 .000 2.661
29 .865 1.790 .000 2.656
30 .864 1.784 .000 2.648
31 .865 1.792 .000 2.657
32 .865 1.788 .000 2.654
33 .332 .163 2.459 2.954
------------------------------------------------
tot 28.014 57.487 2.459 87.960
atomic charge in OUTCAR file
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Gilles
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atomic charge in OUTCAR file
Last edited by Gilles on Mon Sep 19, 2005 8:48 am, edited 1 time in total.
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priya
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atomic charge in OUTCAR file
The program takes the RWIGS value from your INCAR file and integrates the charge about each atom with radius equal to RWIGS. The numbers given above correspond to the s,p,d contribution of this atom-centred charge density
Last edited by priya on Wed Sep 21, 2005 7:22 am, edited 1 time in total.