mirror of https://github.com/abinit/abinit.git
673 lines
30 KiB
Plaintext
673 lines
30 KiB
Plaintext
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.Version 10.1.4.5 of AIM, released Sep 2024.
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.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
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.Copyright (C) 1998-2025 ABINIT group .
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AIM comes with ABSOLUTELY NO WARRANTY.
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It is free software, and you are welcome to redistribute it
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under certain conditions (GNU General Public License,
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see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
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ABINIT is a project of the Universite Catholique de Louvain,
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Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
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Please read https://docs.abinit.org/theory/acknowledgments for suggested
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acknowledgments of the ABINIT effort.
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For more information, see https://www.abinit.org .
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.Starting date : Sat 14 Sep 2024.
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- ( at 06h44 )
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ECHO of the INPUT
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************************
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SURF 1
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CRIT 2
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ATOM 1
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GPSURF 1
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IRHO 1
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INPT 50
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NTHETA 5
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NPHI 5
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THETAMAX 1.5707963268E+00
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PHIMAX 1.5707963268E+00
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MAXATD 1.4000000000E+01
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===============================================================================
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ECHO of the ABINIT file header
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First record :
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.codvsn,headform,fform = 10.1.4.5 80 52
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Second record :
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bantot,intxc,ixc,natom = 1 0 1 1
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ngfft(1:3),nkpt = 54 54 54 1
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nspden,nspinor = 1 1
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nsppol,nsym,npsp,ntypat = 1 48 1 1
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occopt,pertcase,usepaw = 1 0 0
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ecut,ecutdg,ecutsm = 6.0000000000E+01 6.0000000000E+01 0.0000000000E+00
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ecut_eff = 6.0000000000E+01
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qptn(1:3) = 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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rprimd(1:3,1) = 7.4000000000E+00 0.0000000000E+00 0.0000000000E+00
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rprimd(1:3,2) = 0.0000000000E+00 7.4000000000E+00 0.0000000000E+00
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rprimd(1:3,3) = 0.0000000000E+00 0.0000000000E+00 7.4000000000E+00
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stmbias,tphysel,tsmear = 0.0000000000E+00 0.0000000000E+00 1.0000000000E-02
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Third record :
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istwfk= 2
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nband = 1
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npwarr= 4523
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so_psp= 1
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symafm=
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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
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symrel=
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1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
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-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
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1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
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0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
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0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
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0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
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0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
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0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
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0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0
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0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0
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0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0
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1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
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-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
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-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
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1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
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0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
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0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0
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0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0
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0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0
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0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
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0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0
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0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0
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0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0
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type = 1
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kptns = (max 50 k-points will be written)
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0.000000E+00 0.000000E+00 0.000000E+00
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wtk =
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1.00
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occ =
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2.00
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tnons =
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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znucl= 12.00
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Pseudopotential info :
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title= Troullier-Martins psp for element Mg Thu Oct 27 17:30:49 EDT 1994
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znuclpsp= 12.00, zionpsp= 2.00, pspso= 0, pspdat=940714, pspcod= 1, pspxc= 1
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lmnmax = 2
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Last record :
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residm,etot,fermie= 3.557162E-18 -1.212220991991E+00 -1.622247E-01
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xred =
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0.000000E+00 0.000000E+00 0.000000E+00
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End the ECHO of the ABINIT file header
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===============================================================================
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INVERSE OF RPRIMD:
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0.13513514 0.00000000 0.00000000
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0.00000000 0.13513514 0.00000000
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0.00000000 0.00000000 0.13513514
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ATOMS (index,at.number,Zionic,position(xcart.))
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=======================================
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1 12.000000 2.000000 0.00000000 0.00000000 0.00000000
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CRITICAL POINTS ANALYSIS
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========================
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ATOM:
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inxat : 1 inxcell : 172
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0.000000E+00 0.000000E+00 0.000000E+00
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NEIGHBORING ATOMS (atindex,cellindex,distance(in bohr)):
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1 123 7.40000000
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1 165 7.40000000
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1 171 7.40000000
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1 173 7.40000000
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1 179 7.40000000
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1 221 7.40000000
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1 116 10.46518036
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1 122 10.46518036
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1 124 10.46518036
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1 130 10.46518036
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1 164 10.46518036
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1 166 10.46518036
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1 178 10.46518036
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1 180 10.46518036
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1 214 10.46518036
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1 220 10.46518036
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1 222 10.46518036
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1 228 10.46518036
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1 115 12.81717598
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1 117 12.81717598
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1 129 12.81717598
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1 131 12.81717598
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1 213 12.81717598
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1 215 12.81717598
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1 227 12.81717598
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1 229 12.81717598
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BONDING CRITICAL POINTS (BCP)
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=============================
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Bonded atom (BAT) (indxatm,indxcell,position):
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1 123 -7.40000000 0.00000000 0.00000000
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%Bonding CP: -3.70000000 0.00000000 0.00000000
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%Eigenval. of Hessian: 0.00336465 -0.00167618 -0.00167618
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Eigenvec. of Hessian:
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- 1.00000000 0.00000000 0.00000000
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- -0.00000000 0.97333143 -0.22940340
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- -0.00000000 0.22940340 0.97333143
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%Density and laplacian in CP: 0.00631683 0.00001228
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%Relative position of BCP (AT-CP,BAT-CP,AT-BAT,relative(AT):
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3.70000000 3.70000000 7.40000000 0.50000000
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********************************************************************
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Bonded atom (BAT) (indxatm,indxcell,position):
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1 165 0.00000000 -7.40000000 0.00000000
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%Bonding CP: 0.00000000 -3.70000000 0.00000000
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%Eigenval. of Hessian: 0.00336465 -0.00167618 -0.00167618
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Eigenvec. of Hessian:
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- 0.00000000 0.90074611 -0.43434600
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- 1.00000000 -0.00000000 0.00000000
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- 0.00000000 0.43434600 0.90074611
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%Density and laplacian in CP: 0.00631683 0.00001228
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%Relative position of BCP (AT-CP,BAT-CP,AT-BAT,relative(AT):
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3.70000000 3.70000000 7.40000000 0.50000000
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********************************************************************
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Bonded atom (BAT) (indxatm,indxcell,position):
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1 171 0.00000000 0.00000000 -7.40000000
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%Bonding CP: -0.00000000 -0.00000000 -3.70000000
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%Eigenval. of Hessian: 0.00336465 -0.00167618 -0.00167618
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Eigenvec. of Hessian:
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- 0.00000000 0.70524822 0.70896047
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- 0.00000000 0.70896047 -0.70524822
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- 1.00000000 -0.00000000 0.00000000
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%Density and laplacian in CP: 0.00631683 0.00001228
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%Relative position of BCP (AT-CP,BAT-CP,AT-BAT,relative(AT):
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3.70000000 3.70000000 7.40000000 0.50000000
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********************************************************************
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Bonded atom (BAT) (indxatm,indxcell,position):
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1 173 0.00000000 0.00000000 7.40000000
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%Bonding CP: -0.00000000 -0.00000000 3.70000000
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%Eigenval. of Hessian: 0.00336465 -0.00167618 -0.00167618
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Eigenvec. of Hessian:
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- 0.00000000 0.70527744 0.70893140
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- 0.00000000 0.70893140 -0.70527744
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- 1.00000000 -0.00000000 -0.00000000
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%Density and laplacian in CP: 0.00631683 0.00001228
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%Relative position of BCP (AT-CP,BAT-CP,AT-BAT,relative(AT):
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3.70000000 3.70000000 7.40000000 0.50000000
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********************************************************************
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Bonded atom (BAT) (indxatm,indxcell,position):
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1 179 0.00000000 7.40000000 0.00000000
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%Bonding CP: 0.00000000 3.70000000 0.00000000
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%Eigenval. of Hessian: 0.00336465 -0.00167618 -0.00167618
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Eigenvec. of Hessian:
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- 0.00000000 0.90074611 -0.43434600
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- 1.00000000 -0.00000000 0.00000000
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- -0.00000000 0.43434600 0.90074611
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%Density and laplacian in CP: 0.00631683 0.00001228
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%Relative position of BCP (AT-CP,BAT-CP,AT-BAT,relative(AT):
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3.70000000 3.70000000 7.40000000 0.50000000
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********************************************************************
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Bonded atom (BAT) (indxatm,indxcell,position):
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1 221 7.40000000 0.00000000 0.00000000
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%Bonding CP: 3.70000000 0.00000000 0.00000000
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%Eigenval. of Hessian: 0.00336465 -0.00167618 -0.00167618
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Eigenvec. of Hessian:
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- 1.00000000 0.00000000 0.00000000
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- -0.00000000 0.97333143 -0.22940340
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- -0.00000000 0.22940340 0.97333143
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%Density and laplacian in CP: 0.00631683 0.00001228
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%Relative position of BCP (AT-CP,BAT-CP,AT-BAT,relative(AT):
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3.70000000 3.70000000 7.40000000 0.50000000
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********************************************************************
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Number of BCP found: 6
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RING CRITICAL POINTS (RCP)
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=============================
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;Ring CP: -3.70000000 -3.70000000 0.00000000
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%Eigenval. of Hessian: 0.00090716 0.00090716 -0.00052002
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Eigenvec. of Hessian:
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- 0.72655493 -0.68710838 0.00000000
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- 0.68710838 0.72655493 0.00000000
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- -0.00000000 0.00000000 1.00000000
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%Density and laplacian in CP: 0.00281265 0.00129429
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********************************************************************
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;Ring CP: -3.70000000 0.00000000 -3.70000000
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%Eigenval. of Hessian: 0.00090716 0.00090716 -0.00052002
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Eigenvec. of Hessian:
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- 0.72772895 -0.68586484 0.00000000
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- -0.00000000 0.00000000 1.00000000
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- 0.68586484 0.72772895 0.00000000
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%Density and laplacian in CP: 0.00281265 0.00129429
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********************************************************************
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;Ring CP: -3.70000000 0.00000000 3.70000000
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%Eigenval. of Hessian: 0.00090716 0.00090716 -0.00052002
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Eigenvec. of Hessian:
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- 0.76791340 -0.64055367 0.00000000
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- -0.00000000 -0.00000000 1.00000000
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- 0.64055367 0.76791340 0.00000000
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%Density and laplacian in CP: 0.00281265 0.00129429
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********************************************************************
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;Ring CP: -3.70000000 3.70000000 0.00000000
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%Eigenval. of Hessian: 0.00090716 0.00090716 -0.00052002
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Eigenvec. of Hessian:
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- 0.76299289 -0.64640687 -0.00000000
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- 0.64640687 0.76299289 0.00000000
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- 0.00000000 -0.00000000 1.00000000
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%Density and laplacian in CP: 0.00281265 0.00129429
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********************************************************************
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;Ring CP: 0.00000000 -3.70000000 -3.70000000
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%Eigenval. of Hessian: 0.00090716 0.00090716 -0.00052002
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Eigenvec. of Hessian:
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- -0.00000000 0.00000000 1.00000000
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- 0.79901275 0.60131408 0.00000000
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- -0.60131408 0.79901275 -0.00000000
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%Density and laplacian in CP: 0.00281265 0.00129429
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********************************************************************
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;Ring CP: -0.00000000 -3.70000000 3.70000000
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%Eigenval. of Hessian: 0.00090716 0.00090716 -0.00052002
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Eigenvec. of Hessian:
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- 0.00000000 0.00000000 1.00000000
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- 0.91709546 -0.39866767 -0.00000000
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- 0.39866767 0.91709546 -0.00000000
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%Density and laplacian in CP: 0.00281265 0.00129429
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********************************************************************
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;Ring CP: 0.00000000 3.70000000 -3.70000000
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%Eigenval. of Hessian: 0.00090716 0.00090716 -0.00052002
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Eigenvec. of Hessian:
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- -0.00000000 0.00000000 1.00000000
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- 0.79049244 -0.61247180 0.00000000
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- 0.61247180 0.79049244 0.00000000
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%Density and laplacian in CP: 0.00281265 0.00129429
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********************************************************************
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;Ring CP: 0.00000000 3.70000000 3.70000000
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%Eigenval. of Hessian: 0.00090716 0.00090716 -0.00052002
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Eigenvec. of Hessian:
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- 0.00000000 -0.00000000 1.00000000
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- 0.85140984 -0.52450099 -0.00000000
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- 0.52450099 0.85140984 -0.00000000
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%Density and laplacian in CP: 0.00281265 0.00129429
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********************************************************************
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;Ring CP: 3.70000000 -3.70000000 0.00000000
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%Eigenval. of Hessian: 0.00090716 0.00090716 -0.00052002
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Eigenvec. of Hessian:
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- 0.77130116 -0.63647036 0.00000000
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- 0.63647036 0.77130116 -0.00000000
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- 0.00000000 0.00000000 1.00000000
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%Density and laplacian in CP: 0.00281265 0.00129429
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********************************************************************
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;Ring CP: 3.70000000 -0.00000000 -3.70000000
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%Eigenval. of Hessian: 0.00090716 0.00090716 -0.00052002
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Eigenvec. of Hessian:
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- 0.97221519 -0.23408891 0.00000000
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- -0.00000000 -0.00000000 1.00000000
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- 0.23408891 0.97221519 0.00000000
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%Density and laplacian in CP: 0.00281265 0.00129429
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********************************************************************
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;Ring CP: 3.70000000 -0.00000000 3.70000000
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%Eigenval. of Hessian: 0.00090716 0.00090716 -0.00052002
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Eigenvec. of Hessian:
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- 0.79651724 -0.60461581 -0.00000000
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- 0.00000000 -0.00000000 1.00000000
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- 0.60461581 0.79651724 -0.00000000
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%Density and laplacian in CP: 0.00281265 0.00129429
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********************************************************************
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;Ring CP: 3.70000000 3.70000000 -0.00000000
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%Eigenval. of Hessian: 0.00090716 0.00090716 -0.00052002
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Eigenvec. of Hessian:
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- 0.79725070 0.60364835 -0.00000000
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- -0.60364835 0.79725070 -0.00000000
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- -0.00000000 0.00000000 1.00000000
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%Density and laplacian in CP: 0.00281265 0.00129429
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********************************************************************
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Number of RCP found: 12
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CAGE CRITICAL POINTS (CCP)
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=============================
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%Cage CP: -3.70000000 -3.70000000 -3.70000000
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%Eigenval. of Hessian: 0.00035116 0.00035116 0.00035116
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Eigenvec. of Hessian:
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- -0.04731532 0.52279273 -0.85114571
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- -0.55331497 0.69570658 0.45807740
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- 0.83162720 0.49262574 0.25635146
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%Density and laplacian in CP: 0.00162242 0.00105347
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********************************************************************
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%Cage CP: -3.70000000 -3.70000000 3.70000000
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%Eigenval. of Hessian: 0.00035116 0.00035116 0.00035116
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Eigenvec. of Hessian:
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- 0.76233208 0.63034480 -0.14668074
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- -0.63830872 0.69489943 -0.33117482
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- -0.10682596 0.34609278 0.93209871
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%Density and laplacian in CP: 0.00162242 0.00105347
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********************************************************************
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%Cage CP: -3.70000000 3.70000000 -3.70000000
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%Eigenval. of Hessian: 0.00035116 0.00035116 0.00035116
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Eigenvec. of Hessian:
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- 0.76163190 0.61015622 -0.21823435
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- -0.64406038 0.67564429 -0.35873530
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- -0.07143578 0.41378035 0.90756969
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|
|
%Density and laplacian in CP: 0.00162242 0.00105347
|
|
********************************************************************
|
|
%Cage CP: -3.70000000 3.70000000 3.70000000
|
|
%Eigenval. of Hessian: 0.00035116 0.00035116 0.00035116
|
|
Eigenvec. of Hessian:
|
|
- 0.72501379 0.62354977 -0.29247341
|
|
- -0.68722960 0.68301706 -0.24739275
|
|
- 0.04550264 0.38035953 0.92371865
|
|
|
|
%Density and laplacian in CP: 0.00162242 0.00105347
|
|
********************************************************************
|
|
%Cage CP: 3.70000000 -3.70000000 -3.70000000
|
|
%Eigenval. of Hessian: 0.00035116 0.00035116 0.00035116
|
|
Eigenvec. of Hessian:
|
|
- 0.53301511 0.64259254 -0.55042685
|
|
- -0.72205343 0.68457365 0.09998880
|
|
- 0.44105978 0.34414206 0.82887425
|
|
|
|
%Density and laplacian in CP: 0.00162242 0.00105347
|
|
********************************************************************
|
|
%Cage CP: 3.70000000 -3.70000000 3.70000000
|
|
%Eigenval. of Hessian: 0.00035116 0.00035116 0.00035116
|
|
Eigenvec. of Hessian:
|
|
- 0.65141492 0.62057199 -0.43651919
|
|
- -0.72958304 0.67025499 -0.13589278
|
|
- 0.20824791 0.40699958 0.88937290
|
|
|
|
%Density and laplacian in CP: 0.00162242 0.00105347
|
|
********************************************************************
|
|
%Cage CP: 3.70000000 3.70000000 -3.70000000
|
|
%Eigenval. of Hessian: 0.00035116 0.00035116 0.00035116
|
|
Eigenvec. of Hessian:
|
|
- 0.62674028 0.61789571 -0.47476468
|
|
- -0.75636323 0.62890791 -0.17997084
|
|
- 0.18738005 0.47188953 0.86151552
|
|
|
|
%Density and laplacian in CP: 0.00162242 0.00105347
|
|
********************************************************************
|
|
%Cage CP: 3.70000000 3.70000000 3.70000000
|
|
%Eigenval. of Hessian: 0.00035116 0.00035116 0.00035116
|
|
Eigenvec. of Hessian:
|
|
- 0.71757079 0.59915612 -0.35511141
|
|
- -0.69122854 0.67516156 -0.25760430
|
|
- 0.08541238 0.43031246 0.89863002
|
|
|
|
%Density and laplacian in CP: 0.00162242 0.00105347
|
|
********************************************************************
|
|
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 0.15707963E+01 0.31415927E+01
|
|
ATOMIC RADII (ith,iph,theta,phi,radius)
|
|
- -1 -1 0.13379321E+01 0.12083110E+01 0.40669111E+01
|
|
- -1 0 0.13379321E+01 0.14971102E+01 0.38129852E+01
|
|
- 0 -1 0.15238690E+01 0.12083110E+01 0.39614988E+01
|
|
- 0 0 0.15238690E+01 0.14971102E+01 0.37141449E+01
|
|
|
|
BCP: (index,theta,phi) 2 0.15707963E+01 -0.15707963E+01
|
|
ATOMIC RADII (ith,iph,theta,phi,radius)
|
|
- -1 1 0.13379321E+01 0.73686177E-01 0.38129852E+01
|
|
- -1 2 0.13379321E+01 0.36248536E+00 0.40668956E+01
|
|
- 0 1 0.15238690E+01 0.73686177E-01 0.37141449E+01
|
|
- 0 2 0.15238690E+01 0.36248536E+00 0.39614984E+01
|
|
|
|
BCP: (index,theta,phi) 3 0.31415927E+01 0.00000000E+00
|
|
ATOMIC RADII (ith,iph,theta,phi,radius)
|
|
- -1 1 0.13379321E+01 0.73686177E-01 0.38129852E+01
|
|
- -1 2 0.13379321E+01 0.36248536E+00 0.40668956E+01
|
|
- 0 1 0.15238690E+01 0.73686177E-01 0.37141449E+01
|
|
- 0 2 0.15238690E+01 0.36248536E+00 0.39614984E+01
|
|
|
|
BCP: (index,theta,phi) 4 0.00000000E+00 0.00000000E+00
|
|
ATOMIC RADII (ith,iph,theta,phi,radius)
|
|
- 1 1 0.30751096E+00 0.73686177E-01 0.38821136E+01
|
|
- 1 2 0.30751096E+00 0.36248536E+00 0.38821014E+01
|
|
- 2 1 0.69315383E+00 0.73686177E-01 0.48099678E+01
|
|
- 2 2 0.69315383E+00 0.36248536E+00 0.48099678E+01
|
|
|
|
BCP: (index,theta,phi) 5 0.15707963E+01 0.15707963E+01
|
|
ATOMIC RADII (ith,iph,theta,phi,radius)
|
|
- -1 -1 0.13379321E+01 0.12083110E+01 0.40669111E+01
|
|
- -1 0 0.13379321E+01 0.14971102E+01 0.38129852E+01
|
|
- 0 -1 0.15238690E+01 0.12083110E+01 0.39614988E+01
|
|
- 0 0 0.15238690E+01 0.14971102E+01 0.37141449E+01
|
|
|
|
BCP: (index,theta,phi) 6 0.15707963E+01 0.00000000E+00
|
|
ATOMIC RADII (ith,iph,theta,phi,radius)
|
|
- -1 1 0.13379321E+01 0.73686177E-01 0.38129852E+01
|
|
- -1 2 0.13379321E+01 0.36248536E+00 0.40668956E+01
|
|
- 0 1 0.15238690E+01 0.73686177E-01 0.37141449E+01
|
|
- 0 2 0.15238690E+01 0.36248536E+00 0.39614984E+01
|
|
|
|
;RCP: (index,theta,phi) 1 0.15707963E+01 -0.23561945E+01
|
|
ATOMIC RADIUS (ith,iph,theta,phi,radius)
|
|
- -1 1 0.13379321E+01 0.73686177E-01 0.38129852E+01
|
|
- -1 2 0.13379321E+01 0.36248536E+00 0.40668956E+01
|
|
- 0 1 0.15238690E+01 0.73686177E-01 0.37141449E+01
|
|
- 0 2 0.15238690E+01 0.36248536E+00 0.39614984E+01
|
|
|
|
;RCP: (index,theta,phi) 2 0.23561945E+01 0.31415927E+01
|
|
ATOMIC RADIUS (ith,iph,theta,phi,radius)
|
|
- -1 -1 0.13379321E+01 0.12083110E+01 0.40669111E+01
|
|
- -1 0 0.13379321E+01 0.14971102E+01 0.38129852E+01
|
|
- 0 -1 0.15238690E+01 0.12083110E+01 0.39614988E+01
|
|
- 0 0 0.15238690E+01 0.14971102E+01 0.37141449E+01
|
|
|
|
;RCP: (index,theta,phi) 3 0.78539816E+00 0.31415927E+01
|
|
ATOMIC RADIUS (ith,iph,theta,phi,radius)
|
|
- -1 -1 0.30751096E+00 0.12083110E+01 0.38821136E+01
|
|
- -1 0 0.30751096E+00 0.14971102E+01 0.38821136E+01
|
|
- 0 -1 0.69315383E+00 0.12083110E+01 0.48100081E+01
|
|
- 0 0 0.69315383E+00 0.14971102E+01 0.48099678E+01
|
|
- 1 -1 0.10471976E+01 0.12083110E+01 0.45693246E+01
|
|
- 1 0 0.10471976E+01 0.14971102E+01 0.42840147E+01
|
|
- 2 -1 0.13379321E+01 0.12083110E+01 0.40669111E+01
|
|
- 2 0 0.13379321E+01 0.14971102E+01 0.38129852E+01
|
|
|
|
;RCP: (index,theta,phi) 4 0.15707963E+01 0.23561945E+01
|
|
ATOMIC RADIUS (ith,iph,theta,phi,radius)
|
|
- -1 -1 0.13379321E+01 0.12083110E+01 0.40669111E+01
|
|
- -1 0 0.13379321E+01 0.14971102E+01 0.38129852E+01
|
|
- 0 -1 0.15238690E+01 0.12083110E+01 0.39614988E+01
|
|
- 0 0 0.15238690E+01 0.14971102E+01 0.37141449E+01
|
|
|
|
;RCP: (index,theta,phi) 5 0.23561945E+01 -0.15707963E+01
|
|
ATOMIC RADIUS (ith,iph,theta,phi,radius)
|
|
- -1 1 0.13379321E+01 0.73686177E-01 0.38129852E+01
|
|
- -1 2 0.13379321E+01 0.36248536E+00 0.40668956E+01
|
|
- 0 1 0.15238690E+01 0.73686177E-01 0.37141449E+01
|
|
- 0 2 0.15238690E+01 0.36248536E+00 0.39614984E+01
|
|
|
|
;RCP: (index,theta,phi) 6 0.78539816E+00 -0.15707963E+01
|
|
ATOMIC RADIUS (ith,iph,theta,phi,radius)
|
|
- -1 1 0.30751096E+00 0.73686177E-01 0.38821136E+01
|
|
- -1 2 0.30751096E+00 0.36248536E+00 0.38821014E+01
|
|
- 0 1 0.69315383E+00 0.73686177E-01 0.48099678E+01
|
|
- 0 2 0.69315383E+00 0.36248536E+00 0.48099678E+01
|
|
- 1 1 0.10471976E+01 0.73686177E-01 0.42840147E+01
|
|
- 1 2 0.10471976E+01 0.36248536E+00 0.45692843E+01
|
|
- 2 1 0.13379321E+01 0.73686177E-01 0.38129852E+01
|
|
- 2 2 0.13379321E+01 0.36248536E+00 0.40668956E+01
|
|
|
|
;RCP: (index,theta,phi) 7 0.23561945E+01 0.15707963E+01
|
|
ATOMIC RADIUS (ith,iph,theta,phi,radius)
|
|
- -1 -1 0.13379321E+01 0.12083110E+01 0.40669111E+01
|
|
- -1 0 0.13379321E+01 0.14971102E+01 0.38129852E+01
|
|
- 0 -1 0.15238690E+01 0.12083110E+01 0.39614988E+01
|
|
- 0 0 0.15238690E+01 0.14971102E+01 0.37141449E+01
|
|
|
|
;RCP: (index,theta,phi) 8 0.78539816E+00 0.15707963E+01
|
|
ATOMIC RADIUS (ith,iph,theta,phi,radius)
|
|
- -1 -1 0.30751096E+00 0.12083110E+01 0.38821136E+01
|
|
- -1 0 0.30751096E+00 0.14971102E+01 0.38821136E+01
|
|
- 0 -1 0.69315383E+00 0.12083110E+01 0.48100081E+01
|
|
- 0 0 0.69315383E+00 0.14971102E+01 0.48099678E+01
|
|
- 1 -1 0.10471976E+01 0.12083110E+01 0.45693246E+01
|
|
- 1 0 0.10471976E+01 0.14971102E+01 0.42840147E+01
|
|
- 2 -1 0.13379321E+01 0.12083110E+01 0.40669111E+01
|
|
- 2 0 0.13379321E+01 0.14971102E+01 0.38129852E+01
|
|
|
|
;RCP: (index,theta,phi) 9 0.15707963E+01 -0.78539816E+00
|
|
ATOMIC RADIUS (ith,iph,theta,phi,radius)
|
|
- -1 1 0.13379321E+01 0.73686177E-01 0.38129852E+01
|
|
- -1 2 0.13379321E+01 0.36248536E+00 0.40668956E+01
|
|
- 0 1 0.15238690E+01 0.73686177E-01 0.37141449E+01
|
|
- 0 2 0.15238690E+01 0.36248536E+00 0.39614984E+01
|
|
|
|
;RCP: (index,theta,phi) 10 0.23561945E+01 -0.85676568E-12
|
|
ATOMIC RADIUS (ith,iph,theta,phi,radius)
|
|
- -1 1 0.13379321E+01 0.73686177E-01 0.38129852E+01
|
|
- -1 2 0.13379321E+01 0.36248536E+00 0.40668956E+01
|
|
- 0 1 0.15238690E+01 0.73686177E-01 0.37141449E+01
|
|
- 0 2 0.15238690E+01 0.36248536E+00 0.39614984E+01
|
|
|
|
;RCP: (index,theta,phi) 11 0.78539816E+00 -0.25091895E-09
|
|
ATOMIC RADIUS (ith,iph,theta,phi,radius)
|
|
- -1 1 0.30751096E+00 0.73686177E-01 0.38821136E+01
|
|
- -1 2 0.30751096E+00 0.36248536E+00 0.38821014E+01
|
|
- 0 1 0.69315383E+00 0.73686177E-01 0.48099678E+01
|
|
- 0 2 0.69315383E+00 0.36248536E+00 0.48099678E+01
|
|
- 1 1 0.10471976E+01 0.73686177E-01 0.42840147E+01
|
|
- 1 2 0.10471976E+01 0.36248536E+00 0.45692843E+01
|
|
- 2 1 0.13379321E+01 0.73686177E-01 0.38129852E+01
|
|
- 2 2 0.13379321E+01 0.36248536E+00 0.40668956E+01
|
|
|
|
;RCP: (index,theta,phi) 12 0.15707963E+01 0.78539816E+00
|
|
ATOMIC RADIUS (ith,iph,theta,phi,radius)
|
|
- -1 -1 0.13379321E+01 0.73686177E-01 0.38129852E+01
|
|
- -1 0 0.13379321E+01 0.36248536E+00 0.40668956E+01
|
|
- -1 1 0.13379321E+01 0.78539816E+00 0.53777217E+01
|
|
- -1 2 0.13379321E+01 0.12083110E+01 0.40669111E+01
|
|
- 0 -1 0.15238690E+01 0.73686177E-01 0.37141449E+01
|
|
- 0 0 0.15238690E+01 0.36248536E+00 0.39614984E+01
|
|
- 0 1 0.15238690E+01 0.78539816E+00 0.52383588E+01
|
|
- 0 2 0.15238690E+01 0.12083110E+01 0.39614988E+01
|
|
|
|
The boundary angles:
|
|
====================
|
|
ATOMIC RADIUS (ith,iph,theta,phi,radius)
|
|
|
|
The complete Bader surface:
|
|
===========================
|
|
ATOMIC RADIUS (ith,iph,theta,phi,radius)
|
|
1 1 0.30751096E+00 0.73686177E-01 0.38821136E+01
|
|
1 2 0.30751096E+00 0.36248536E+00 0.38821014E+01
|
|
1 3 0.30751096E+00 0.78539816E+00 0.38821014E+01
|
|
1 4 0.30751096E+00 0.12083110E+01 0.38821136E+01
|
|
1 5 0.30751096E+00 0.14971102E+01 0.38821136E+01
|
|
2 1 0.69315383E+00 0.73686177E-01 0.48099678E+01
|
|
2 2 0.69315383E+00 0.36248536E+00 0.48099678E+01
|
|
2 3 0.69315383E+00 0.78539816E+00 0.48099556E+01
|
|
2 4 0.69315383E+00 0.12083110E+01 0.48100081E+01
|
|
2 5 0.69315383E+00 0.14971102E+01 0.48099678E+01
|
|
3 1 0.10471976E+01 0.73686177E-01 0.42840147E+01
|
|
3 2 0.10471976E+01 0.36248536E+00 0.45692843E+01
|
|
3 3 0.10471976E+01 0.78539816E+00 0.60421423E+01
|
|
3 4 0.10471976E+01 0.12083110E+01 0.45693246E+01
|
|
3 5 0.10471976E+01 0.14971102E+01 0.42840147E+01
|
|
4 1 0.13379321E+01 0.73686177E-01 0.38129852E+01
|
|
4 2 0.13379321E+01 0.36248536E+00 0.40668956E+01
|
|
4 3 0.13379321E+01 0.78539816E+00 0.53777217E+01
|
|
4 4 0.13379321E+01 0.12083110E+01 0.40669111E+01
|
|
4 5 0.13379321E+01 0.14971102E+01 0.38129852E+01
|
|
5 1 0.15238690E+01 0.73686177E-01 0.37141449E+01
|
|
5 2 0.15238690E+01 0.36248536E+00 0.39614984E+01
|
|
5 3 0.15238690E+01 0.78539816E+00 0.52383588E+01
|
|
5 4 0.15238690E+01 0.12083110E+01 0.39614988E+01
|
|
5 5 0.15238690E+01 0.14971102E+01 0.37141449E+01
|
|
|
|
The minimal and maximal radii:
|
|
|
|
3.7141448974 6.0421422721
|
|
|
|
CHARGE INTEGRATION
|
|
==================
|
|
Core density contribution:
|
|
|
|
10.00000357
|
|
|
|
Different density contributions: Core (only spherical part) and the rest
|
|
|
|
9.99992513 2.03526845
|
|
|
|
For atom number 1, the number of electrons in the Bader volume is 12.03519357
|
|
The nuclear charge is 12.0000000, so that the Bader charge is -0.03519357
|
|
|
|
|
|
TIME ANALYSIS
|
|
============
|
|
|
|
Time needed (seconds) - total, CP analyse, SURF determination:
|
|
|
|
- 0.81202905 0.09127401 0.70505601
|
|
|
|
+Total cpu time 0.812 and wall time 0.816 sec
|
|
|
|
aim : the run completed succesfully.
|