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How to analyze result of AIM(Bader)?

From: xd0533@163.com
To: forum@abinit.org
Subject: How to analyze result of AIM(Bader)?
Date: Tue, 7 Aug 2007 05:06:03 +0200

Dear usersG
I saw the reference of AIM,and calculated a example of MgO.I don't know how
to analyze average atomic charge within the atomic basins?Take MgO as a
example.This is aim.out:

Version 4.6.5 of AIM
(sequential version, prepared for a P6/DOS/Windows computer)

Copyright (C) 1998-2005 ABINIT group .
AIM comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~ABINIT/Infos/copyright or http://www.gnu.org/copyleft/gpl.txt).

ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~ABINIT/Infos/contributors.
Please read ~ABINIT/Infos/acknowledgments.html for suggested
acknowledgments of the ABINIT effort.
For more information, see http://www.abinit.org .

Starting date : Sat 17 Jul 2004.

ECHO of the INPUT
************************
SURF 1
CRIT 2
ATOM 1
GPSURF 1
IRHO 1
INPT 50
NTHETA 5
NPHI 5
THETAMAX 1.5707963268E+00
PHIMAX 1.5707963268E+00
ATRAD 1.7000000000E+00
RADSTP 3.0000000000E-02
RATMIN 1.0000000000E+00
MAXATD 8.0000000000E+00
MAXCPD 5.0000000000E+00
LGRAD2 1.0000000000E-04
LSTEP2 1.0000000000E-04

===============================================================================
ECHO of the ABINIT file header

First record :
codvsn,headform,fform = 4.6.5 44 52

Second record :
bantot,intxc,ixc,natom = 68 0 1 8
ngfft(1:3),nkpt = 48 48 48 4
nspden,nspinor = 1 1
nsppol,nsym,npsp,ntypat = 1 192 2 2
occopt,pertcase,usepaw = 1 0 0
ecut,ecutdg,ecutsm = 4.0000000000E+01 4.0000000000E+01
0.0000000000E+00
ecut_eff = 4.0000000000E+01
qptn(1:3) = 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00
rprimd(1:3,1) = 7.9746474242E+00 0.0000000000E+00
0.0000000000E+00
rprimd(1:3,2) = 4.8829019526E-16 7.9746474242E+00
0.0000000000E+00
rprimd(1:3,3) = 4.8829019526E-16 4.8829019526E-16
7.9746474242E+00
stmbias,tphysel,tsmear = 0.0000000000E+00 0.0000000000E+00
4.0000000000E-02

Third record :
istwfk= 1 1 1 1
nband = 17 17 17 17
npwarr= 6136 6130 6121 6109
so_typat= 1 1
symafm=
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1
symrel=
1 0 0 0 1 0 0 0 1 0 1 0 0 0 1 1
0 0
-1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0
0 -1
0 1 0 1 0 0 0 0 -1 0 0 1 1 0 0 0
1 0
0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 -1
0 0
0 0 1 0 1 0 -1 0 0 1 0 0 0 -1 0 0
0 -1
0 -1 0 -1 0 0 0 0 -1 0 1 0 0 0 -1 -1
0 0
0 1 0 -1 0 0 0 0 1 1 0 0 0 0 -1 0
1 0
0 -1 0 1 0 0 0 0 1 0 0 -1 -1 0 0 0
1 0
0 0 -1 1 0 0 0 -1 0 1 0 0 0 0 1 0
-1 0
0 0 -1 0 -1 0 -1 0 0 0 0 1 -1 0 0 0
-1 0
0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0 1
0 0
-1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0
1 0
-1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1
0 0
1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0
0 1
0 -1 0 -1 0 0 0 0 1 0 0 -1 -1 0 0 0
-1 0
0 1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1
0 0
0 0 -1 0 -1 0 1 0 0 -1 0 0 0 1 0 0
0 1
0 1 0 1 0 0 0 0 1 0 -1 0 0 0 1 1
0 0
0 -1 0 1 0 0 0 0 -1 -1 0 0 0 0 1 0
-1 0
0 1 0 -1 0 0 0 0 -1 0 0 1 1 0 0 0
-1 0
0 0 1 -1 0 0 0 1 0 -1 0 0 0 0 -1 0
1 0
0 0 1 0 1 0 1 0 0 0 0 -1 1 0 0 0
1 0
0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 -1
0 0
1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0
-1 0
1 0 0 0 1 0 0 0 1 0 1 0 0 0 1 1
0 0
-1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0
0 -1
0 1 0 1 0 0 0 0 -1 0 0 1 1 0 0 0
1 0
0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 -1
0 0
0 0 1 0 1 0 -1 0 0 1 0 0 0 -1 0 0
0 -1
0 -1 0 -1 0 0 0 0 -1 0 1 0 0 0 -1 -1
0 0
0 1 0 -1 0 0 0 0 1 1 0 0 0 0 -1 0
1 0
0 -1 0 1 0 0 0 0 1 0 0 -1 -1 0 0 0
1 0
0 0 -1 1 0 0 0 -1 0 1 0 0 0 0 1 0
-1 0
0 0 -1 0 -1 0 -1 0 0 0 0 1 -1 0 0 0
-1 0
0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0 1
0 0
-1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0
1 0
-1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1
0 0
1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0
0 1
0 -1 0 -1 0 0 0 0 1 0 0 -1 -1 0 0 0
-1 0
0 1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1
0 0
0 0 -1 0 -1 0 1 0 0 -1 0 0 0 1 0 0
0 1
0 1 0 1 0 0 0 0 1 0 -1 0 0 0 1 1
0 0
0 -1 0 1 0 0 0 0 -1 -1 0 0 0 0 1 0
-1 0
0 1 0 -1 0 0 0 0 -1 0 0 1 1 0 0 0
-1 0
0 0 1 -1 0 0 0 1 0 -1 0 0 0 0 -1 0
1 0
0 0 1 0 1 0 1 0 0 0 0 -1 1 0 0 0
1 0
0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 -1
0 0
1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0
-1 0
1 0 0 0 1 0 0 0 1 0 1 0 0 0 1 1
0 0
-1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0
0 -1
0 1 0 1 0 0 0 0 -1 0 0 1 1 0 0 0
1 0
0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 -1
0 0
0 0 1 0 1 0 -1 0 0 1 0 0 0 -1 0 0
0 -1
0 -1 0 -1 0 0 0 0 -1 0 1 0 0 0 -1 -1
0 0
0 1 0 -1 0 0 0 0 1 1 0 0 0 0 -1 0
1 0
0 -1 0 1 0 0 0 0 1 0 0 -1 -1 0 0 0
1 0
0 0 -1 1 0 0 0 -1 0 1 0 0 0 0 1 0
-1 0
0 0 -1 0 -1 0 -1 0 0 0 0 1 -1 0 0 0
-1 0
0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0 1
0 0
-1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0
1 0
-1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1
0 0
1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0
0 1
0 -1 0 -1 0 0 0 0 1 0 0 -1 -1 0 0 0
-1 0
0 1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1
0 0
0 0 -1 0 -1 0 1 0 0 -1 0 0 0 1 0 0
0 1
0 1 0 1 0 0 0 0 1 0 -1 0 0 0 1 1
0 0
0 -1 0 1 0 0 0 0 -1 -1 0 0 0 0 1 0
-1 0
0 1 0 -1 0 0 0 0 -1 0 0 1 1 0 0 0
-1 0
0 0 1 -1 0 0 0 1 0 -1 0 0 0 0 -1 0
1 0
0 0 1 0 1 0 1 0 0 0 0 -1 1 0 0 0
1 0
0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 -1
0 0
1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0
-1 0
1 0 0 0 1 0 0 0 1 0 1 0 0 0 1 1
0 0
-1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0
0 -1
0 1 0 1 0 0 0 0 -1 0 0 1 1 0 0 0
1 0
0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 -1
0 0
0 0 1 0 1 0 -1 0 0 1 0 0 0 -1 0 0
0 -1
0 -1 0 -1 0 0 0 0 -1 0 1 0 0 0 -1 -1
0 0
0 1 0 -1 0 0 0 0 1 1 0 0 0 0 -1 0
1 0
0 -1 0 1 0 0 0 0 1 0 0 -1 -1 0 0 0
1 0
0 0 -1 1 0 0 0 -1 0 1 0 0 0 0 1 0
-1 0
0 0 -1 0 -1 0 -1 0 0 0 0 1 -1 0 0 0
-1 0
0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0 1
0 0
-1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0
1 0
-1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1
0 0
1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0
0 1
0 -1 0 -1 0 0 0 0 1 0 0 -1 -1 0 0 0
-1 0
0 1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1
0 0
0 0 -1 0 -1 0 1 0 0 -1 0 0 0 1 0 0
0 1
0 1 0 1 0 0 0 0 1 0 -1 0 0 0 1 1
0 0
0 -1 0 1 0 0 0 0 -1 -1 0 0 0 0 1 0
-1 0
0 1 0 -1 0 0 0 0 -1 0 0 1 1 0 0 0
-1 0
0 0 1 -1 0 0 0 1 0 -1 0 0 0 0 -1 0
1 0
0 0 1 0 1 0 1 0 0 0 0 -1 1 0 0 0
1 0
0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 -1
0 0
1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0
-1 0
type = 1 2 1 2 1 2 1 2
kptns = (max 50 k-points will be written)
1.250000E-01 1.250000E-01 1.250000E-01
3.750000E-01 1.250000E-01 1.250000E-01
3.750000E-01 3.750000E-01 1.250000E-01
3.750000E-01 3.750000E-01 3.750000E-01
occ =
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 0.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 0.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
0.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00
tnons =
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.500000 0.500000 0.000000 0.500000 0.500000 0.000000
0.500000 0.500000 0.000000 0.500000 0.500000 0.000000
0.500000 0.500000 0.000000 0.500000 0.500000 0.000000
0.500000 0.500000 0.000000 0.500000 0.500000 0.000000
0.500000 0.500000 0.000000 0.500000 0.500000 0.000000
0.500000 0.500000 0.000000 0.500000 0.500000 0.000000
0.500000 0.500000 0.000000 0.500000 0.500000 0.000000
0.500000 0.500000 0.000000 0.500000 0.500000 0.000000
0.500000 0.500000 0.000000 0.500000 0.500000 0.000000
0.500000 0.500000 0.000000 0.500000 0.500000 0.000000
0.500000 0.500000 0.000000 0.500000 0.500000 0.000000
0.500000 0.500000 0.000000 0.500000 0.500000 0.000000
0.500000 0.500000 0.000000 0.500000 0.500000 0.000000
0.500000 0.500000 0.000000 0.500000 0.500000 0.000000
0.500000 0.500000 0.000000 0.500000 0.500000 0.000000
0.500000 0.500000 0.000000 0.500000 0.500000 0.000000
0.500000 0.500000 0.000000 0.500000 0.500000 0.000000
0.500000 0.500000 0.000000 0.500000 0.500000 0.000000
0.500000 0.500000 0.000000 0.500000 0.500000 0.000000
0.500000 0.500000 0.000000 0.500000 0.500000 0.000000
0.500000 0.500000 0.000000 0.500000 0.500000 0.000000
0.500000 0.500000 0.000000 0.500000 0.500000 0.000000
0.500000 0.500000 0.000000 0.500000 0.500000 0.000000
0.500000 0.500000 0.000000 0.500000 0.500000 0.000000
0.000000 0.500000 0.500000 0.000000 0.500000 0.500000
0.000000 0.500000 0.500000 0.000000 0.500000 0.500000
0.000000 0.500000 0.500000 0.000000 0.500000 0.500000
0.000000 0.500000 0.500000 0.000000 0.500000 0.500000
0.000000 0.500000 0.500000 0.000000 0.500000 0.500000
0.000000 0.500000 0.500000 0.000000 0.500000 0.500000
0.000000 0.500000 0.500000 0.000000 0.500000 0.500000
0.000000 0.500000 0.500000 0.000000 0.500000 0.500000
0.000000 0.500000 0.500000 0.000000 0.500000 0.500000
0.000000 0.500000 0.500000 0.000000 0.500000 0.500000
0.000000 0.500000 0.500000 0.000000 0.500000 0.500000
0.000000 0.500000 0.500000 0.000000 0.500000 0.500000
0.000000 0.500000 0.500000 0.000000 0.500000 0.500000
0.000000 0.500000 0.500000 0.000000 0.500000 0.500000
0.000000 0.500000 0.500000 0.000000 0.500000 0.500000
0.000000 0.500000 0.500000 0.000000 0.500000 0.500000
0.000000 0.500000 0.500000 0.000000 0.500000 0.500000
0.000000 0.500000 0.500000 0.000000 0.500000 0.500000
0.000000 0.500000 0.500000 0.000000 0.500000 0.500000
0.000000 0.500000 0.500000 0.000000 0.500000 0.500000
0.000000 0.500000 0.500000 0.000000 0.500000 0.500000
0.000000 0.500000 0.500000 0.000000 0.500000 0.500000
0.000000 0.500000 0.500000 0.000000 0.500000 0.500000
0.000000 0.500000 0.500000 0.000000 0.500000 0.500000
0.500000 0.000000 0.500000 0.500000 0.000000 0.500000
0.500000 0.000000 0.500000 0.500000 0.000000 0.500000
0.500000 0.000000 0.500000 0.500000 0.000000 0.500000
0.500000 0.000000 0.500000 0.500000 0.000000 0.500000
0.500000 0.000000 0.500000 0.500000 0.000000 0.500000
0.500000 0.000000 0.500000 0.500000 0.000000 0.500000
0.500000 0.000000 0.500000 0.500000 0.000000 0.500000
0.500000 0.000000 0.500000 0.500000 0.000000 0.500000
0.500000 0.000000 0.500000 0.500000 0.000000 0.500000
0.500000 0.000000 0.500000 0.500000 0.000000 0.500000
0.500000 0.000000 0.500000 0.500000 0.000000 0.500000
0.500000 0.000000 0.500000 0.500000 0.000000 0.500000
0.500000 0.000000 0.500000 0.500000 0.000000 0.500000
0.500000 0.000000 0.500000 0.500000 0.000000 0.500000
0.500000 0.000000 0.500000 0.500000 0.000000 0.500000
0.500000 0.000000 0.500000 0.500000 0.000000 0.500000
0.500000 0.000000 0.500000 0.500000 0.000000 0.500000
0.500000 0.000000 0.500000 0.500000 0.000000 0.500000
0.500000 0.000000 0.500000 0.500000 0.000000 0.500000
0.500000 0.000000 0.500000 0.500000 0.000000 0.500000
0.500000 0.000000 0.500000 0.500000 0.000000 0.500000
0.500000 0.000000 0.500000 0.500000 0.000000 0.500000
0.500000 0.000000 0.500000 0.500000 0.000000 0.500000
0.500000 0.000000 0.500000 0.500000 0.000000 0.500000
znucl= 12.00 8.00

Pseudopotential info :
title= Troullier-Martins psp for element Mg Thu Oct 27 17:30:49 EDT
1994
znuclpsp= 12.00, zionpsp= 2.00, pspso= 1, pspdat=940714, pspcod= 1,
pspxc= 1
lmnmax = 2
title= Troullier-Martins psp for element O Thu Oct 27 17:29:57 EDT
1994
znuclpsp= 8.00, zionpsp= 6.00, pspso= 1, pspdat=940714, pspcod= 1,
pspxc= 1
lmnmax = 2

Last record :
residm,etot,fermie= 6.320005E-11 -7.129801894809E+01 1.917828E-01
xred =
0.000000E+00 0.000000E+00 0.000000E+00
5.000000E-01 5.000000E-01 5.000000E-01
5.000000E-01 5.000000E-01 0.000000E+00
0.000000E+00 0.000000E+00 5.000000E-01
0.000000E+00 5.000000E-01 5.000000E-01
5.000000E-01 0.000000E+00 0.000000E+00
5.000000E-01 0.000000E+00 5.000000E-01
0.000000E+00 5.000000E-01 0.000000E+00
End the ECHO of the ABINIT file header

===============================================================================
INVERSE OF RPRIMD:
0.12539739 0.00000000 0.00000000
0.00000000 0.12539739 0.00000000
0.00000000 0.00000000 0.12539739

ATOMS (index,at.number,position(xcart.))
=======================================
1 12.000000 0.00000000 0.00000000 0.00000000
2 8.000000 3.98732371 3.98732371 3.98732371
3 12.000000 3.98732371 3.98732371 0.00000000
4 8.000000 0.00000000 0.00000000 3.98732371
5 12.000000 0.00000000 3.98732371 3.98732371
6 8.000000 3.98732371 0.00000000 0.00000000
7 12.000000 3.98732371 0.00000000 3.98732371
8 8.000000 0.00000000 3.98732371 0.00000000

CRITICAL POINTS ANALYSIS
========================

ATOM:
inxat : 1 inxcell : 172
0.000000E+00 0.000000E+00 0.000000E+00

NEIGHBORING ATOMS (atindex,cellindex,distance(in bohr)):
6 123 3.98732371
8 165 3.98732371
4 171 3.98732371
4 172 3.98732371
6 172 3.98732371
8 172 3.98732371
3 116 5.63892727
7 122 5.63892727
3 123 5.63892727
7 123 5.63892727
5 164 5.63892727
3 165 5.63892727
5 165 5.63892727
5 171 5.63892727
7 171 5.63892727
3 172 5.63892727
5 172 5.63892727
7 172 5.63892727
2 115 6.90624726
2 116 6.90624726
2 122 6.90624726
2 123 6.90624726
2 164 6.90624726
2 165 6.90624726
2 171 6.90624726
2 172 6.90624726
1 123 7.97464742
1 165 7.97464742
1 171 7.97464742
1 173 7.97464742
1 179 7.97464742
1 221 7.97464742

BONDING CRITICAL POINTS (BCP)
=============================

Bonded atom (BAT) (indxatm,indxcell,position):
6 123 -3.98732371 0.00000000 0.00000000
%Bonding CP: -1.72608607 0.00064425 0.00064425
%Eigenval. of Hessian: 0.32152722 -0.05510488 -0.05515732
Eigenvec. of Hessian:
- 0.99994642 0.00000000 -0.01035184
- 0.00731986 -0.70710678 0.70706889
- 0.00731986 0.70710678 0.70706889

%Density and laplacian in CP: 0.04031658 0.21126502
%Relative position of BCP (AT-CP,BAT-CP,AT-BAT,relative(AT):
1.72608631 2.26123783 3.98732371 0.43289345
********************************************************************
Bonded atom (BAT) (indxatm,indxcell,position):
8 165 0.00000000 -3.98732371 0.00000000
%Bonding CP: 0.00064425 -1.72608607 0.00064425
%Eigenval. of Hessian: 0.32152722 -0.05510488 -0.05515732
Eigenvec. of Hessian:
- 0.00731986 -0.70710678 0.70706889
- 0.99994642 0.00000000 -0.01035184
- 0.00731986 0.70710678 0.70706889

%Density and laplacian in CP: 0.04031658 0.21126502
%Relative position of BCP (AT-CP,BAT-CP,AT-BAT,relative(AT):
1.72608631 2.26123783 3.98732371 0.43289345
********************************************************************
Bonded atom (BAT) (indxatm,indxcell,position):
4 171 0.00000000 0.00000000 -3.98732371
%Bonding CP: 0.00064425 0.00064425 -1.72608607
%Eigenval. of Hessian: 0.32152722 -0.05510488 -0.05515732
Eigenvec. of Hessian:
- 0.00731986 -0.70710678 0.70706889
- 0.00731986 0.70710678 0.70706889
- 0.99994642 0.00000000 -0.01035184

%Density and laplacian in CP: 0.04031658 0.21126502
%Relative position of BCP (AT-CP,BAT-CP,AT-BAT,relative(AT):
1.72608631 2.26123783 3.98732371 0.43289345
********************************************************************
Bonded atom (BAT) (indxatm,indxcell,position):
4 172 0.00000000 0.00000000 3.98732371
%Bonding CP: 0.00064425 0.00064425 1.72608607
%Eigenval. of Hessian: 0.32152764 -0.05510488 -0.05515774
Eigenvec. of Hessian:
- -0.00735789 -0.70710678 0.70706850
- -0.00735789 0.70710678 0.70706850
- 0.99994586 0.00000000 0.01040563

%Density and laplacian in CP: 0.04031658 0.21126502
%Relative position of BCP (AT-CP,BAT-CP,AT-BAT,relative(AT):
1.72608631 2.26123783 3.98732371 0.43289345
********************************************************************
Bonded atom (BAT) (indxatm,indxcell,position):
8 172 0.00000000 3.98732371 0.00000000
%Bonding CP: 0.00064425 1.72608607 0.00064425
%Eigenval. of Hessian: 0.32152764 -0.05510488 -0.05515774
Eigenvec. of Hessian:
- -0.00735789 -0.70710678 0.70706850
- 0.99994586 0.00000000 0.01040563
- -0.00735789 0.70710678 0.70706850

%Density and laplacian in CP: 0.04031658 0.21126502
%Relative position of BCP (AT-CP,BAT-CP,AT-BAT,relative(AT):
1.72608631 2.26123783 3.98732371 0.43289345
********************************************************************
Bonded atom (BAT) (indxatm,indxcell,position):
6 172 3.98732371 0.00000000 0.00000000
%Bonding CP: 1.72608607 0.00064425 0.00064425
%Eigenval. of Hessian: 0.32152764 -0.05510488 -0.05515774
Eigenvec. of Hessian:
- 0.99994586 0.00000000 0.01040563
- -0.00735789 -0.70710678 0.70706850
- -0.00735789 0.70710678 0.70706850

%Density and laplacian in CP: 0.04031658 0.21126502
%Relative position of BCP (AT-CP,BAT-CP,AT-BAT,relative(AT):
1.72608631 2.26123783 3.98732371 0.43289345
********************************************************************
Number of BCP found: 6

RING CRITICAL POINTS (RCP)
=============================

%Ring CP: -1.59914642 -1.59914642 -0.00105557
%Eigenval. of Hessian: 0.04637914 0.01317935 -0.01131772
Eigenvec. of Hessian:
- 0.70710678 0.70682058 -0.02011623
- -0.70710678 0.70682058 -0.02011623
- 0.00000000 0.02844864 0.99959526

%Density and laplacian in CP: 0.01770364 0.04824077
********************************************************************
%Ring CP: -1.59914642 -0.00105557 -1.59914642
%Eigenval. of Hessian: 0.04637914 0.01317935 -0.01131772
Eigenvec. of Hessian:
- 0.70710678 0.70682058 -0.02011623
- 0.00000000 0.02844864 0.99959526
- -0.70710678 0.70682058 -0.02011623

%Density and laplacian in CP: 0.01770364 0.04824077
********************************************************************
%Ring CP: -1.59914642 -0.00105557 1.59914642
%Eigenval. of Hessian: 0.04751250 0.01204706 -0.01131879
Eigenvec. of Hessian:
- 0.70710635 -0.70679161 -0.02112394
- -0.00003067 -0.02990440 0.99955276
- 0.70710721 0.70678946 0.02116727

%Density and laplacian in CP: 0.01770364 0.04824077
********************************************************************
%Ring CP: -1.59914642 1.59914642 -0.00105557
%Eigenval. of Hessian: 0.04751250 0.01204706 -0.01131879
Eigenvec. of Hessian:
- 0.70710635 0.70679161 -0.02112394
- 0.70710721 -0.70678946 0.02116727
- -0.00003067 0.02990440 0.99955276

%Density and laplacian in CP: 0.01770364 0.04824077
********************************************************************
%Ring CP: -0.00105557 -1.59914642 -1.59914642
%Eigenval. of Hessian: 0.04637914 0.01317935 -0.01131772
Eigenvec. of Hessian:
- 0.00000000 0.02844864 0.99959526
- -0.70710678 0.70682058 -0.02011623
- 0.70710678 0.70682058 -0.02011623

%Density and laplacian in CP: 0.01770364 0.04824077
********************************************************************
%Ring CP: -0.00105557 -1.59914642 1.59914642
%Eigenval. of Hessian: 0.04751250 0.01204706 -0.01131879
Eigenvec. of Hessian:
- -0.00003067 0.02990440 0.99955276
- 0.70710635 0.70679161 -0.02112394
- 0.70710721 -0.70678946 0.02116727

%Density and laplacian in CP: 0.01770364 0.04824077
********************************************************************
%Ring CP: -0.00105557 1.59914642 -1.59914642
%Eigenval. of Hessian: 0.04751250 0.01204706 -0.01131879
Eigenvec. of Hessian:
- -0.00003067 -0.02990440 0.99955276
- 0.70710721 0.70678946 0.02116727
- 0.70710635 -0.70679161 -0.02112394

%Density and laplacian in CP: 0.01770364 0.04824077
********************************************************************
%Ring CP: -0.00105557 1.59914642 1.59914642
%Eigenval. of Hessian: 0.04864585 0.01091488 -0.01131997
Eigenvec. of Hessian:
- 0.00000000 -0.03150820 0.99950349
- -0.70710678 0.70675570 0.02227966
- 0.70710678 0.70675570 0.02227966

%Density and laplacian in CP: 0.01770364 0.04824077
********************************************************************
%Ring CP: 1.59914642 -1.59914642 -0.00105557
%Eigenval. of Hessian: 0.04751250 0.01204706 -0.01131879
Eigenvec. of Hessian:
- 0.70710721 -0.70678946 0.02116727
- 0.70710635 0.70679161 -0.02112394
- -0.00003067 0.02990440 0.99955276

%Density and laplacian in CP: 0.01770364 0.04824077
********************************************************************
%Ring CP: 1.59914642 -0.00105557 -1.59914642
%Eigenval. of Hessian: 0.04751250 0.01204706 -0.01131879
Eigenvec. of Hessian:
- 0.70710721 -0.70678946 0.02116727
- -0.00003067 0.02990440 0.99955276
- 0.70710635 0.70679161 -0.02112394

%Density and laplacian in CP: 0.01770364 0.04824077
********************************************************************
%Ring CP: 1.59914642 -0.00105557 1.59914642
%Eigenval. of Hessian: 0.04864585 0.01091488 -0.01131997
Eigenvec. of Hessian:
- 0.70710678 0.70675570 0.02227966
- 0.00000000 -0.03150820 0.99950349
- -0.70710678 0.70675570 0.02227966

%Density and laplacian in CP: 0.01770364 0.04824077
********************************************************************
%Ring CP: 1.59914642 1.59914642 -0.00105557
%Eigenval. of Hessian: 0.04864585 0.01091488 -0.01131997
Eigenvec. of Hessian:
- -0.70710678 0.70675570 0.02227966
- 0.70710678 0.70675570 0.02227966
- 0.00000000 -0.03150820 0.99950349

%Density and laplacian in CP: 0.01770364 0.04824077
********************************************************************
Number of RCP found: 12

CAGE CRITICAL POINTS (CCP)
=============================

%Cage CP: -1.99366186 -1.99366186 -1.99366186
%Eigenval. of Hessian: 0.00844257 0.00844257 0.00844257
Eigenvec. of Hessian:
- 0.57290031 0.81821685 -0.04802507
- 0.58052368 -0.44643978 -0.68094330
- 0.57859959 -0.36223294 0.73075975

%Density and laplacian in CP: 0.01014260 0.02532772
********************************************************************
%Cage CP: -1.99366186 -1.99366186 1.99366186
%Eigenval. of Hessian: 0.00844257 0.00844257 0.00844257
Eigenvec. of Hessian:
- 0.55438594 0.71676624 0.42296854
- 0.55867128 -0.69719707 0.44922449
- -0.61688137 0.01274336 0.78695297

%Density and laplacian in CP: 0.01014260 0.02532772
********************************************************************
%Cage CP: -1.99366186 1.99366186 -1.99366186
%Eigenval. of Hessian: 0.00844257 0.00844257 0.00844257
Eigenvec. of Hessian:
- 0.58188375 -0.69591933 -0.42084153
- 0.57892785 0.71787764 -0.38664486
- 0.57118636 -0.01865452 0.82060841

%Density and laplacian in CP: 0.01014260 0.02532772
********************************************************************
%Cage CP: -1.99366186 1.99366186 1.99366186
%Eigenval. of Hessian: 0.00844257 0.00844257 0.00844257
Eigenvec. of Hessian:
- -0.81646945 -0.07561539 0.57241590
- 0.46719818 -0.66905126 0.57801062
- 0.33926908 0.73935967 0.58158728

%Density and laplacian in CP: 0.01014260 0.02532772
********************************************************************
%Cage CP: 1.99366186 -1.99366186 -1.99366186
%Eigenval. of Hessian: 0.00844257 0.00844257 0.00844257
Eigenvec. of Hessian:
- 0.57851721 -0.79640060 -0.17624959
- 0.58238271 0.55458771 -0.59435920
- 0.57109388 0.24120231 0.78464847

%Density and laplacian in CP: 0.01014260 0.02532772
********************************************************************
%Cage CP: 1.99366186 -1.99366186 1.99366186
%Eigenval. of Hessian: 0.00844257 0.00844257 0.00844257
Eigenvec. of Hessian:
- 0.46667509 -0.66960336 0.57779382
- -0.81639587 -0.07487475 0.57261816
- 0.34016488 0.73893512 0.58160360

%Density and laplacian in CP: 0.01014260 0.02532772
********************************************************************
%Cage CP: 1.99366186 1.99366186 -1.99366186
%Eigenval. of Hessian: 0.00844257 0.00844257 0.00844257
Eigenvec. of Hessian:
- 0.59670626 -0.70742059 0.37881096
- 0.59658960 0.70679232 0.38016506
- -0.53667727 -0.00085219 0.84378717

%Density and laplacian in CP: 0.01014260 0.02532772
********************************************************************
%Cage CP: 1.99366186 1.99366186 1.99366186
%Eigenval. of Hessian: 0.00844257 0.00844257 0.00844257
Eigenvec. of Hessian:
- 0.57783454 -0.67535229 -0.45826470
- 0.57758391 0.73508788 -0.35502483
- 0.57663166 -0.05954071 0.81483178

%Density and laplacian in CP: 0.01014260 0.02532772
********************************************************************
Number of CCP found: 8

BCP-RCP-CCP 6 12 8

===============================
END OF CRITICAL POINTS ANALYSIS

BADER SURFACE DETERMINATION
===========================

Atom: 1 0.0000000000 0.0000000000 0.0000000000
Theta: 5 0.0000000000 1.5707963268
Phi: 5 0.0000000000 1.5707963268

DEVELOPMENT OF THE RADII DETERMINATIONS
========================================

Determination near the CPs:

BCP: (index,theta,phi) 1 0.15704231E+01 0.31412194E+01
ATOMIC RADII (ith,iph,theta,phi,radius)
- -1 -1 0.13379321E+01 0.12083110E+01 0.18296920E+01
- -1 0 0.13379321E+01 0.14971102E+01 0.17587862E+01
- 0 -1 0.15238690E+01 0.12083110E+01 0.18007466E+01
- 0 0 0.15238690E+01 0.14971102E+01 0.17301925E+01

BCP: (index,theta,phi) 2 0.15704231E+01 -0.15704231E+01
ATOMIC RADII (ith,iph,theta,phi,radius)
- -1 1 0.13379321E+01 0.73686177E-01 0.17587844E+01
- -1 2 0.13379321E+01 0.36248536E+00 0.18296901E+01
- 0 1 0.15238690E+01 0.73686177E-01 0.17301935E+01
- 0 2 0.15238690E+01 0.36248536E+00 0.18007477E+01

BCP: (index,theta,phi) 3 0.31410648E+01 0.78539816E+00
ATOMIC RADII (ith,iph,theta,phi,radius)
- -1 0 0.13379321E+01 0.78539816E+00 0.23081190E+01
- 0 0 0.15238690E+01 0.78539816E+00 0.22622475E+01

BCP: (index,theta,phi) 4 0.52784491E-03 0.78539816E+00
ATOMIC RADII (ith,iph,theta,phi,radius)
- 1 -1 0.30751096E+00 0.36248536E+00 0.17785323E+01
- 1 0 0.30751096E+00 0.78539816E+00 0.17784957E+01
- 1 1 0.30751096E+00 0.12083110E+01 0.17785323E+01
- 1 2 0.30751096E+00 0.14971102E+01 0.17785396E+01
- 2 -1 0.69315383E+00 0.36248536E+00 0.20259375E+01
- 2 0 0.69315383E+00 0.78539816E+00 0.20222095E+01
- 2 1 0.69315383E+00 0.12083110E+01 0.20259375E+01
- 2 2 0.69315383E+00 0.14971102E+01 0.20294898E+01

BCP: (index,theta,phi) 5 0.15704231E+01 0.15704231E+01
ATOMIC RADII (ith,iph,theta,phi,radius)

BCP: (index,theta,phi) 6 0.15704231E+01 0.37324273E-03
ATOMIC RADII (ith,iph,theta,phi,radius)

RCP: (index,theta,phi) 1 0.15712631E+01 -0.23561945E+01
ATOMIC RADIUS (ith,iph,theta,phi,radius)

RCP: (index,theta,phi) 2 0.23561944E+01 -0.31409326E+01
ATOMIC RADIUS (ith,iph,theta,phi,radius)

RCP: (index,theta,phi) 3 0.78539827E+00 -0.31409326E+01
ATOMIC RADIUS (ith,iph,theta,phi,radius)
- -1 1 0.30751096E+00 0.73686177E-01 0.17785414E+01
- 0 1 0.69315383E+00 0.73686177E-01 0.20294932E+01
- 1 1 0.10471976E+01 0.73686177E-01 0.18884903E+01
- 1 2 0.10471976E+01 0.36248536E+00 0.19621060E+01

RCP: (index,theta,phi) 4 0.15712631E+01 0.23561945E+01
ATOMIC RADIUS (ith,iph,theta,phi,radius)

RCP: (index,theta,phi) 5 0.23561944E+01 -0.15714564E+01
ATOMIC RADIUS (ith,iph,theta,phi,radius)

RCP: (index,theta,phi) 6 0.78539827E+00 -0.15714564E+01
ATOMIC RADIUS (ith,iph,theta,phi,radius)

RCP: (index,theta,phi) 7 0.23561944E+01 0.15714564E+01
ATOMIC RADIUS (ith,iph,theta,phi,radius)

RCP: (index,theta,phi) 8 0.78539827E+00 0.15714564E+01
ATOMIC RADIUS (ith,iph,theta,phi,radius)
- 1 -1 0.10471976E+01 0.12083110E+01 0.19621001E+01
- 1 0 0.10471976E+01 0.14971102E+01 0.18884990E+01

RCP: (index,theta,phi) 9 0.15712631E+01 -0.78539816E+00
ATOMIC RADIUS (ith,iph,theta,phi,radius)

RCP: (index,theta,phi) 10 0.23561944E+01 -0.66008163E-03
ATOMIC RADIUS (ith,iph,theta,phi,radius)

RCP: (index,theta,phi) 11 0.78539827E+00 -0.66008163E-03
ATOMIC RADIUS (ith,iph,theta,phi,radius)

RCP: (index,theta,phi) 12 0.15712631E+01 0.78539816E+00
ATOMIC RADIUS (ith,iph,theta,phi,radius)

The boundary angles:
====================
ATOMIC RADIUS (ith,iph,theta,phi,radius)

The complete Bader surface:
===========================
ATOMIC RADIUS (ith,iph,theta,phi,radius)
1 1 0.30751096E+00 0.73686177E-01 0.17785414E+01
1 2 0.30751096E+00 0.36248536E+00 0.17785323E+01
1 3 0.30751096E+00 0.78539816E+00 0.17784957E+01
1 4 0.30751096E+00 0.12083110E+01 0.17785323E+01
1 5 0.30751096E+00 0.14971102E+01 0.17785396E+01
2 1 0.69315383E+00 0.73686177E-01 0.20294932E+01
2 2 0.69315383E+00 0.36248536E+00 0.20259375E+01
2 3 0.69315383E+00 0.78539816E+00 0.20222095E+01
2 4 0.69315383E+00 0.12083110E+01 0.20259375E+01
2 5 0.69315383E+00 0.14971102E+01 0.20294898E+01
3 1 0.10471976E+01 0.73686177E-01 0.18884903E+01
3 2 0.10471976E+01 0.36248536E+00 0.19621060E+01
3 3 0.10471976E+01 0.78539816E+00 0.25898820E+01
3 4 0.10471976E+01 0.12083110E+01 0.19621001E+01
3 5 0.10471976E+01 0.14971102E+01 0.18884990E+01
4 1 0.13379321E+01 0.73686177E-01 0.17587844E+01
4 2 0.13379321E+01 0.36248536E+00 0.18296901E+01
4 3 0.13379321E+01 0.78539816E+00 0.23081190E+01
4 4 0.13379321E+01 0.12083110E+01 0.18296920E+01
4 5 0.13379321E+01 0.14971102E+01 0.17587862E+01
5 1 0.15238690E+01 0.73686177E-01 0.17301935E+01
5 2 0.15238690E+01 0.36248536E+00 0.18007477E+01
5 3 0.15238690E+01 0.78539816E+00 0.22622475E+01
5 4 0.15238690E+01 0.12083110E+01 0.18007466E+01
5 5 0.15238690E+01 0.14971102E+01 0.17301925E+01

The minimal and maximal radii:

1.7301924507 2.5898820483

CHARGE INTEGRATION
==================
Core density contribution:

9.94276899

Different density contributions: Core (only spherical part) and the rest

9.88549707 0.46111982

Bader charge: 1 10.34661689

TIME ANALYSIS
============

Time needed (seconds) - total, CP analyse, SURF determination:

- 47.62800000 11.52600000 35.84200000

+Total cpu time 47.628 and wall time 47.629 sec

aim : the run completed succesfully.
What's average atomic charge of Mg and O?Please show me how to analyze it?
Thanks a lot!

xd

How to analyze result of AIM(Bader)?, xd0533, 08/07/2007
- Re: [abinit-forum] How to analyze result of AIM(Bader)?, Anglade Pierre-Matthieu, 08/07/2007