scnc
/
abinit
mirror of https://github.com/abinit/abinit.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
abinit/tests/v4/Refs/t33.out

516 lines
22 KiB
Plaintext
Raw Permalink Blame History

.Version 10.1.4.5 of AIM, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 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/COPYING 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/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Sat 14 Sep 2024.
- ( at 06h44 )
ECHO of the INPUT
************************
ATOM 1
CRIT 2
SURF 1
GPSURF 1
IRHO 1
INPT 50
NTHETA 8
NPHI 4
THETAMAX 3.1415926536E+00
PHIMAX 1.5707963268E+00
MAXATD 1.0900000000E+01
MAXCPD 8.0000000000E+00
LGRAD2 1.0000000000E-04
LSTEP2 1.0000000000E-04
DPCLIM 5.0000000000E-02
===============================================================================
ECHO of the ABINIT file header
First record :
.codvsn,headform,fform = 10.1.4.5 80 52
Second record :
bantot,intxc,ixc,natom = 5 0 1 2
ngfft(1:3),nkpt = 40 40 60 1
nspden,nspinor = 1 1
nsppol,nsym,npsp,ntypat = 1 8 2 2
occopt,pertcase,usepaw = 7 0 0
ecut,ecutdg,ecutsm = 3.0000000000E+01 3.0000000000E+01 0.0000000000E+00
ecut_eff = 3.0000000000E+01
qptn(1:3) = 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
rprimd(1:3,1) = 8.0000000000E+00 0.0000000000E+00 0.0000000000E+00
rprimd(1:3,2) = 0.0000000000E+00 8.0000000000E+00 0.0000000000E+00
rprimd(1:3,3) = 0.0000000000E+00 0.0000000000E+00 1.1000000000E+01
stmbias,tphysel,tsmear = 0.0000000000E+00 0.0000000000E+00 1.0000000000E-02
Third record :
istwfk= 2
nband = 5
npwarr= 2728
so_psp= 1 1
symafm=
1 1 1 1 1 1 1 1
symrel=
1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1
-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 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 -1 0 1 0 0 0 0 1
type = 1 2
kptns = (max 50 k-points will be written)
0.000000E+00 0.000000E+00 0.000000E+00
wtk =
1.00
occ =
2.00 2.00 1.47 1.47 1.05
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
znucl= 8.00 12.00
Pseudopotential info :
title= Troullier-Martins psp for element O Thu Oct 27 17:29:57 EDT 1994
znuclpsp= 8.00, zionpsp= 6.00, pspso= 0, pspdat=940714, pspcod= 1, pspxc= 1
lmnmax = 2
title= Troullier-Martins psp for element Mg Thu Oct 27 17:30:49 EDT 1994
znuclpsp= 12.00, zionpsp= 2.00, pspso= 0, pspdat=940714, pspcod= 1, pspxc= 1
lmnmax = 2
Last record :
residm,etot,fermie= 2.437663E-09 -1.753316932837E+01 -1.328240E-01
xred =
0.000000E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.000000E+00 3.290909E-01
End the ECHO of the ABINIT file header
===============================================================================
INVERSE OF RPRIMD:
0.12500000 0.00000000 0.00000000
0.00000000 0.12500000 0.00000000
0.00000000 0.00000000 0.09090909
ATOMS (index,at.number,Zionic,position(xcart.))
=======================================
1 8.000000 6.000000 0.00000000 0.00000000 0.00000000
2 12.000000 2.000000 0.00000000 0.00000000 3.62000000
CRITICAL POINTS ANALYSIS
========================
ATOM:
inxat : 1 inxcell : 172
0.000000E+00 0.000000E+00 0.000000E+00
NEIGHBORING ATOMS (atindex,cellindex,distance(in bohr)):
2 172 3.62000000
2 171 7.38000000
1 123 8.00000000
1 165 8.00000000
1 179 8.00000000
1 221 8.00000000
2 123 8.78091111
2 165 8.78091111
2 179 8.78091111
2 221 8.78091111
2 122 10.88413524
2 164 10.88413524
2 178 10.88413524
2 220 10.88413524
BONDING CRITICAL POINTS (BCP)
=============================
Bonded atom (BAT) (indxatm,indxcell,position):
2 172 0.00000000 0.00000000 3.62000000
%Bonding CP: -0.00041640 -0.00041640 2.00715073
%Eigenval. of Hessian: 0.57971475 -0.10223291 -0.10360153
Eigenvec. of Hessian:
- 0.03203759 -0.70710678 0.70638063
- 0.03203759 0.70710678 0.70638063
- 0.99897307 -0.00000000 -0.04530800
%Density and laplacian in CP: 0.06719310 0.37388031
%Relative position of BCP (AT-CP,BAT-CP,AT-BAT,relative(AT):
2.00715082 1.61284937 3.62000000 0.55446155
********************************************************************
Bonded atom (BAT) (indxatm,indxcell,position):
2 171 0.00000000 0.00000000 -7.38000000
%Bonding CP: 0.00402087 0.00402087 -3.56567397
%Eigenval. of Hessian: 0.00677158 -0.00070665 -0.00072306
Eigenvec. of Hessian:
- 0.01281518 -0.70710678 0.70699064
- 0.01281518 0.70710678 0.70699064
- 0.99983576 -0.00000000 -0.01812340
%Density and laplacian in CP: 0.00248861 0.00534187
%Relative position of BCP (AT-CP,BAT-CP,AT-BAT,relative(AT):
3.56567851 3.81433027 7.38000000 0.48315427
********************************************************************
Number of BCP found: 2
RING CRITICAL POINTS (RCP)
=============================
;Ring CP: -4.00063581 1.51136992 -0.80729478
%Eigenval. of Hessian: 0.00123125 0.00019569 -0.00018485
Eigenvec. of Hessian:
- 0.97937309 -0.13757526 0.14799124
- -0.15127260 -0.01365140 0.98839781
- 0.13395880 0.99039724 0.03418118
%Density and laplacian in CP: 0.00024459 0.00124209
********************************************************************
;Ring CP: -3.99936419 -1.51136991 -0.80729478
%Eigenval. of Hessian: 0.00120007 0.00020629 -0.00016428
Eigenvec. of Hessian:
- 0.99180741 -0.08723461 -0.09331770
- 0.09337809 -0.00339714 0.99562493
- 0.08716996 0.99618200 -0.00477650
%Density and laplacian in CP: 0.00024459 0.00124209
********************************************************************
;Ring CP: -1.51136991 -3.99936419 -0.80729478
%Eigenval. of Hessian: 0.00120007 0.00020629 -0.00016428
Eigenvec. of Hessian:
- 0.09337809 -0.00339714 0.99562493
- 0.99180741 -0.08723461 -0.09331770
- 0.08716996 0.99618200 -0.00477650
%Density and laplacian in CP: 0.00024459 0.00124209
********************************************************************
;Ring CP: -1.51136991 4.00063581 -0.80729478
%Eigenval. of Hessian: 0.00120007 0.00020629 -0.00016428
Eigenvec. of Hessian:
- 0.09337809 -0.00339714 0.99562493
- 0.99180741 -0.08723461 -0.09331770
- 0.08716996 0.99618200 -0.00477650
%Density and laplacian in CP: 0.00024459 0.00124209
********************************************************************
;Ring CP: 1.51136992 -4.00063581 -0.80729478
%Eigenval. of Hessian: 0.00123125 0.00019569 -0.00018485
Eigenvec. of Hessian:
- -0.15127260 -0.01365140 0.98839781
- 0.97937309 -0.13757526 0.14799124
- 0.13395880 0.99039724 0.03418118
%Density and laplacian in CP: 0.00024459 0.00124209
********************************************************************
;Ring CP: 1.51136991 3.99936419 -0.80729478
%Eigenval. of Hessian: 0.00123125 0.00019569 -0.00018485
Eigenvec. of Hessian:
- -0.15127260 -0.01365140 0.98839782
- 0.97937309 -0.13757526 0.14799124
- 0.13395880 0.99039724 0.03418118
%Density and laplacian in CP: 0.00024459 0.00124209
********************************************************************
;Ring CP: 4.00063581 -1.51136991 -0.80729478
%Eigenval. of Hessian: 0.00120007 0.00020629 -0.00016428
Eigenvec. of Hessian:
- 0.99180741 -0.08723461 -0.09331770
- 0.09337809 -0.00339714 0.99562493
- 0.08716996 0.99618200 -0.00477650
%Density and laplacian in CP: 0.00024459 0.00124209
********************************************************************
;Ring CP: 4.00063581 1.51136991 -0.80729478
%Eigenval. of Hessian: 0.00120041 0.00020765 -0.00016597
Eigenvec. of Hessian:
- 0.99148320 -0.09535039 0.08870950
- -0.09467744 -0.05999548 0.99369851
- 0.08942737 0.99363416 0.06851204
%Density and laplacian in CP: 0.00024459 0.00124209
********************************************************************
Number of RCP found: 8
CAGE CRITICAL POINTS (CCP)
=============================
%Cage CP: -4.00002688 -4.00002688 -0.90892544
%Eigenval. of Hessian: 0.00014968 0.00014947 0.00008721
Eigenvec. of Hessian:
- 0.70705138 0.70710678 0.00885108
- 0.70705138 -0.70710678 0.00885108
- -0.01251731 0.00000000 0.99992166
%Density and laplacian in CP: 0.00011449 0.00038636
********************************************************************
%Cage CP: -3.99999076 0.00688224 -0.50021509
%Eigenval. of Hessian: 0.00322510 0.00024257 0.00006435
Eigenvec. of Hessian:
- 0.99978240 -0.02082750 -0.00116617
- -0.00053291 -0.08138746 0.99668240
- 0.02085331 0.99646490 0.08138085
%Density and laplacian in CP: 0.00020518 0.00353203
********************************************************************
%Cage CP: -4.00002668 4.00002668 -0.90892331
%Eigenval. of Hessian: 0.00014971 0.00014957 0.00008708
Eigenvec. of Hessian:
- 0.23828046 0.97115622 0.00883272
- 0.97006864 -0.23843209 0.04601068
- -0.04678956 0.00239510 0.99890190
%Density and laplacian in CP: 0.00011449 0.00038636
********************************************************************
%Cage CP: -0.00676350 -4.00024440 -0.49995979
%Eigenval. of Hessian: 0.00323282 0.00023365 0.00006466
Eigenvec. of Hessian:
- 0.00105654 -0.06709296 0.99774617
- 0.99838096 -0.05667243 -0.00486812
- 0.05687132 0.99613592 0.06692445
%Density and laplacian in CP: 0.00020518 0.00353112
********************************************************************
%Cage CP: -0.00702166 4.00026171 -0.50047317
%Eigenval. of Hessian: 0.00322371 0.00024208 0.00006482
Eigenvec. of Hessian:
- 0.00006632 -0.06284516 0.99802329
- 0.99977936 -0.02095956 -0.00138625
- 0.02100524 0.99780318 0.06282991
%Density and laplacian in CP: 0.00020518 0.00353061
********************************************************************
%Cage CP: 4.00002281 -3.99997719 -0.90892136
%Eigenval. of Hessian: 0.00014973 0.00014968 0.00008696
Eigenvec. of Hessian:
- 0.70561226 -0.70710679 0.04594926
- 0.70561227 0.70710678 0.04594926
- -0.06498207 0.00000000 0.99788643
%Density and laplacian in CP: 0.00011449 0.00038637
********************************************************************
%Cage CP: 4.00025746 -0.00700004 -0.50045268
%Eigenval. of Hessian: 0.00322376 0.00024208 0.00006481
Eigenvec. of Hessian:
- 0.99977943 -0.02095659 -0.00138598
- 0.00006589 -0.06286134 0.99802227
- 0.02100227 0.99780222 0.06284609
%Density and laplacian in CP: 0.00020518 0.00353065
********************************************************************
%Cage CP: 4.00002675 4.00002675 -0.90892123
%Eigenval. of Hessian: 0.00014972 0.00014969 0.00008695
Eigenvec. of Hessian:
- 0.70561179 -0.70710679 0.04595651
- 0.70561180 0.70710678 0.04595651
- -0.06499233 0.00000000 0.99788576
%Density and laplacian in CP: 0.00011449 0.00038636
********************************************************************
Number of CCP found: 8
BCP-RCP-CCP 2 8 8
===============================
END OF CRITICAL POINTS ANALYSIS
BADER SURFACE DETERMINATION
===========================
Atom: 1 0.0000000000 0.0000000000 0.0000000000
Theta: 8 0.0000000000 3.1415926536
Phi: 4 0.0000000000 1.5707963268
DEVELOPMENT OF THE RADII DETERMINATIONS
========================================
Determination near the CPs:
BCP: (index,theta,phi) 1 0.29339214E-03 -0.23561945E+01
ATOMIC RADII (ith,iph,theta,phi,radius)
- 1 1 0.28275706E+00 0.10906329E+00 0.21241476E+01
- 1 2 0.28275706E+00 0.51837768E+00 0.21243124E+01
- 2 1 0.64903658E+00 0.10906329E+00 0.28666167E+01
- 2 2 0.64903658E+00 0.51837768E+00 0.28707192E+01
BCP: (index,theta,phi) 2 0.31399979E+01 0.78539816E+00
ATOMIC RADII (ith,iph,theta,phi,radius)
- -1 -1 0.24925561E+01 0.10906329E+00 0.41246740E+01
- -1 0 0.24925561E+01 0.51837768E+00 0.41423620E+01
- -1 1 0.24925561E+01 0.10524187E+01 0.41423620E+01
- -1 2 0.24925561E+01 0.14617330E+01 0.41246740E+01
- 0 -1 0.28588356E+01 0.10906329E+00 0.36702748E+01
- 0 0 0.28588356E+01 0.51837768E+00 0.36743501E+01
- 0 1 0.28588356E+01 0.10524187E+01 0.36743447E+01
- 0 2 0.28588356E+01 0.14617330E+01 0.36702668E+01
;RCP: (index,theta,phi) 1 0.17573710E+01 0.27803848E+01
ATOMIC RADIUS (ith,iph,theta,phi,radius)
- -1 -1 0.13863171E+01 0.10524187E+01 0.45283296E+01
- -1 0 0.13863171E+01 0.14617330E+01 0.40830602E+01
- 0 -1 0.17552756E+01 0.10524187E+01 0.46859326E+01
- 0 0 0.17552756E+01 0.14617330E+01 0.40934309E+01
- 1 -1 0.21241371E+01 0.10524187E+01 0.47514721E+01
- 1 0 0.21241371E+01 0.14617330E+01 0.45071777E+01
- 2 -1 0.24925561E+01 0.10524187E+01 0.41423620E+01
- 2 0 0.24925561E+01 0.14617330E+01 0.41246740E+01
;RCP: (index,theta,phi) 2 0.17574217E+01 -0.27802797E+01
ATOMIC RADIUS (ith,iph,theta,phi,radius)
- -1 1 0.13863171E+01 0.10906329E+00 0.40830651E+01
- -1 2 0.13863171E+01 0.51837768E+00 0.45283045E+01
- 0 1 0.17552756E+01 0.10906329E+00 0.40933630E+01
- 0 2 0.17552756E+01 0.51837768E+00 0.46848623E+01
- 1 1 0.21241371E+01 0.10906329E+00 0.45071609E+01
- 1 2 0.21241371E+01 0.51837768E+00 0.47514777E+01
- 2 1 0.24925561E+01 0.10906329E+00 0.41246740E+01
- 2 2 0.24925561E+01 0.51837768E+00 0.41423620E+01
;RCP: (index,theta,phi) 3 0.17574217E+01 -0.19321093E+01
ATOMIC RADIUS (ith,iph,theta,phi,radius)
- -1 1 0.13863171E+01 0.10906329E+00 0.40830651E+01
- -1 2 0.13863171E+01 0.51837768E+00 0.45283045E+01
- 0 1 0.17552756E+01 0.10906329E+00 0.40933630E+01
- 0 2 0.17552756E+01 0.51837768E+00 0.46848623E+01
- 1 1 0.21241371E+01 0.10906329E+00 0.45071609E+01
- 1 2 0.21241371E+01 0.51837768E+00 0.47514777E+01
- 2 1 0.24925561E+01 0.10906329E+00 0.41246740E+01
- 2 2 0.24925561E+01 0.51837768E+00 0.41423620E+01
;RCP: (index,theta,phi) 4 0.17573710E+01 0.19320042E+01
ATOMIC RADIUS (ith,iph,theta,phi,radius)
- -1 -1 0.13863171E+01 0.10524187E+01 0.45283296E+01
- -1 0 0.13863171E+01 0.14617330E+01 0.40830602E+01
- 0 -1 0.17552756E+01 0.10524187E+01 0.46859326E+01
- 0 0 0.17552756E+01 0.14617330E+01 0.40934309E+01
- 1 -1 0.21241371E+01 0.10524187E+01 0.47514721E+01
- 1 0 0.21241371E+01 0.14617330E+01 0.45071777E+01
- 2 -1 0.24925561E+01 0.10524187E+01 0.41423620E+01
- 2 0 0.24925561E+01 0.14617330E+01 0.41246740E+01
;RCP: (index,theta,phi) 5 0.17573710E+01 -0.12095885E+01
ATOMIC RADIUS (ith,iph,theta,phi,radius)
- -1 1 0.13863171E+01 0.10906329E+00 0.40830651E+01
- -1 2 0.13863171E+01 0.51837768E+00 0.45283045E+01
- 0 1 0.17552756E+01 0.10906329E+00 0.40933630E+01
- 0 2 0.17552756E+01 0.51837768E+00 0.46848623E+01
- 1 1 0.21241371E+01 0.10906329E+00 0.45071609E+01
- 1 2 0.21241371E+01 0.51837768E+00 0.47514777E+01
- 2 1 0.24925561E+01 0.10906329E+00 0.41246740E+01
- 2 2 0.24925561E+01 0.51837768E+00 0.41423620E+01
;RCP: (index,theta,phi) 6 0.17574217E+01 0.12094834E+01
ATOMIC RADIUS (ith,iph,theta,phi,radius)
- -1 -1 0.13863171E+01 0.51837768E+00 0.45283045E+01
- -1 0 0.13863171E+01 0.10524187E+01 0.45283296E+01
- -1 1 0.13863171E+01 0.14617330E+01 0.40830602E+01
- 0 -1 0.17552756E+01 0.51837768E+00 0.46848623E+01
- 0 0 0.17552756E+01 0.10524187E+01 0.46859326E+01
- 0 1 0.17552756E+01 0.14617330E+01 0.40934309E+01
- 1 -1 0.21241371E+01 0.51837768E+00 0.47514777E+01
- 1 0 0.21241371E+01 0.10524187E+01 0.47514721E+01
- 1 1 0.21241371E+01 0.14617330E+01 0.45071777E+01
- 2 -1 0.24925561E+01 0.51837768E+00 0.41423620E+01
- 2 0 0.24925561E+01 0.10524187E+01 0.41423620E+01
- 2 1 0.24925561E+01 0.14617330E+01 0.41246740E+01
;RCP: (index,theta,phi) 7 0.17573710E+01 -0.36120783E+00
ATOMIC RADIUS (ith,iph,theta,phi,radius)
- -1 1 0.13863171E+01 0.10906329E+00 0.40830651E+01
- -1 2 0.13863171E+01 0.51837768E+00 0.45283045E+01
- 0 1 0.17552756E+01 0.10906329E+00 0.40933630E+01
- 0 2 0.17552756E+01 0.51837768E+00 0.46848623E+01
- 1 1 0.21241371E+01 0.10906329E+00 0.45071609E+01
- 1 2 0.21241371E+01 0.51837768E+00 0.47514777E+01
- 2 1 0.24925561E+01 0.10906329E+00 0.41246740E+01
- 2 2 0.24925561E+01 0.51837768E+00 0.41423620E+01
;RCP: (index,theta,phi) 8 0.17573710E+01 0.36120783E+00
ATOMIC RADIUS (ith,iph,theta,phi,radius)
- -1 0 0.13863171E+01 0.10906329E+00 0.40830651E+01
- -1 1 0.13863171E+01 0.51837768E+00 0.45283045E+01
- -1 2 0.13863171E+01 0.10524187E+01 0.45283296E+01
- 0 0 0.17552756E+01 0.10906329E+00 0.40933630E+01
- 0 1 0.17552756E+01 0.51837768E+00 0.46848623E+01
- 0 2 0.17552756E+01 0.10524187E+01 0.46859326E+01
- 1 0 0.21241371E+01 0.10906329E+00 0.45071609E+01
- 1 1 0.21241371E+01 0.51837768E+00 0.47514777E+01
- 1 2 0.21241371E+01 0.10524187E+01 0.47514721E+01
- 2 0 0.24925561E+01 0.10906329E+00 0.41246740E+01
- 2 1 0.24925561E+01 0.51837768E+00 0.41423620E+01
- 2 2 0.24925561E+01 0.10524187E+01 0.41423620E+01
The boundary angles:
====================
ATOMIC RADIUS (ith,iph,theta,phi,radius)
The complete Bader surface:
===========================
ATOMIC RADIUS (ith,iph,theta,phi,radius)
1 1 0.28275706E+00 0.10906329E+00 0.21241476E+01
1 2 0.28275706E+00 0.51837768E+00 0.21243124E+01
1 3 0.28275706E+00 0.10524187E+01 0.21243154E+01
1 4 0.28275706E+00 0.14617330E+01 0.21241384E+01
2 1 0.64903658E+00 0.10906329E+00 0.28666167E+01
2 2 0.64903658E+00 0.51837768E+00 0.28707192E+01
2 3 0.64903658E+00 0.10524187E+01 0.28707121E+01
2 4 0.64903658E+00 0.14617330E+01 0.28666205E+01
3 1 0.10174555E+01 0.10906329E+00 0.38926794E+01
3 2 0.10174555E+01 0.51837768E+00 0.40092199E+01
3 3 0.10174555E+01 0.10524187E+01 0.40092443E+01
3 4 0.10174555E+01 0.14617330E+01 0.38927038E+01
4 1 0.13863171E+01 0.10906329E+00 0.40830651E+01
4 2 0.13863171E+01 0.51837768E+00 0.45283045E+01
4 3 0.13863171E+01 0.10524187E+01 0.45283296E+01
4 4 0.13863171E+01 0.14617330E+01 0.40830602E+01
5 1 0.17552756E+01 0.10906329E+00 0.40933630E+01
5 2 0.17552756E+01 0.51837768E+00 0.46848623E+01
5 3 0.17552756E+01 0.10524187E+01 0.46859326E+01
5 4 0.17552756E+01 0.14617330E+01 0.40934309E+01
6 1 0.21241371E+01 0.10906329E+00 0.45071609E+01
6 2 0.21241371E+01 0.51837768E+00 0.47514777E+01
6 3 0.21241371E+01 0.10524187E+01 0.47514721E+01
6 4 0.21241371E+01 0.14617330E+01 0.45071777E+01
7 1 0.24925561E+01 0.10906329E+00 0.41246740E+01
7 2 0.24925561E+01 0.51837768E+00 0.41423620E+01
7 3 0.24925561E+01 0.10524187E+01 0.41423620E+01
7 4 0.24925561E+01 0.14617330E+01 0.41246740E+01
8 1 0.28588356E+01 0.10906329E+00 0.36702748E+01
8 2 0.28588356E+01 0.51837768E+00 0.36743501E+01
8 3 0.28588356E+01 0.10524187E+01 0.36743447E+01
8 4 0.28588356E+01 0.14617330E+01 0.36702668E+01
The minimal and maximal radii:
2.1241384290 4.7514777024
CHARGE INTEGRATION
==================
Core density contribution:
2.00000397
Different density contributions: Core (only spherical part) and the rest
2.00000397 6.64089494
For atom number 1, the number of electrons in the Bader volume is 8.64089892
The nuclear charge is 8.0000000, so that the Bader charge is -0.64089892
TIME ANALYSIS
============
Time needed (seconds) - total, CP analyse, SURF determination:
- 2.23051487 0.12476100 2.09306112
+Total cpu time 2.231 and wall time 2.231 sec
aim : the run completed succesfully.
Reference in New Issue View Git Blame Copy Permalink