.Version 9.3.1 of AIM .(MPI version, prepared for a x86_64_linux_gnu9.3 computer) .Copyright (C) 1998-2024 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 : Tue 10 Nov 2020. - ( at 22h29 ) ECHO of the INPUT ************************ SURF 1 CRIT 2 ATOM 1 GPSURF 1 IRHO 1 IVOL 1 INPT 10 NTHETA 4 NPHI 4 ATRAD 1.0000000000E+00 RADSTP 3.0000000000E-02 RATMIN 8.0000000000E-01 MAXATD 1.0000000000E+01 MAXCPD 1.0000000000E+01 =============================================================================== ECHO of the ABINIT file header First record : .codvsn,headform,fform = 9.3.1 80 52 Second record : bantot,intxc,ixc,natom = 40 0 1 16 ngfft(1:3),nkpt = 48 72 36 1 nspden,nspinor = 1 1 nsppol,nsym,npsp,ntypat = 1 1 2 2 occopt,pertcase,usepaw = 6 0 0 ecut,ecutdg,ecutsm = 1.5000000000E+01 1.5000000000E+01 0.0000000000E+00 ecut_eff = 1.5000000000E+01 qptn(1:3) = 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 rprimd(1:3,1) = 1.3652185228E+01 0.0000000000E+00 0.0000000000E+00 rprimd(1:3,2) = 1.3656369263E+01 1.3652182806E+01 0.0000000000E+00 rprimd(1:3,3) = -2.0031864353E-07 -8.0535023702E-08 9.8097544562E+00 stmbias,tphysel,tsmear = 0.0000000000E+00 0.0000000000E+00 1.0000000000E-02 Third record : istwfk= 2 nband = 40 npwarr= 2527 so_psp= 1 1 symafm= 1 symrel= 1 0 0 0 1 0 0 0 1 type = 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 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 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 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.02 2.03 1.26 0.70 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 tnons = 0.000000 0.000000 0.000000 znucl= 1.00 53.00 Pseudopotential info : title=Hartwigsen-Goedecker-Hutter psp for H, from PRB58, 3641 (1998) znuclpsp= 1.00, zionpsp= 1.00, pspso= 0, pspdat= 10605, pspcod= 3, pspxc= 1 lmnmax = 9 title=Hartwigsen-Goedecker-Hutter psp for I, from PRB58, 3641 (1998) znuclpsp= 53.00, zionpsp= 7.00, pspso= 0, pspdat= 10605, pspcod= 3, pspxc= 1 lmnmax = 9 Last record : residm,etot,fermie= 3.473820E-05 -9.636184099513E+01 2.133041E-02 xred = 1.868968E-01 1.395678E-01 1.143254E+00 1.818484E-01 -1.124189E-01 1.143254E+00 -3.248061E-01 3.954222E-01 1.143255E+00 -3.197640E-01 1.383866E-01 1.143254E+00 1.869016E-01 1.367141E-01 6.432543E-01 1.818606E-01 3.937491E-01 6.432539E-01 -3.197518E-01 6.445553E-01 6.432540E-01 -3.248013E-01 3.925690E-01 6.432545E-01 -6.896478E-02 -1.159603E-01 1.143252E+00 4.473750E-01 -1.165147E-01 1.143251E+00 -6.894340E-02 3.997010E-01 1.143251E+00 -5.852846E-01 3.998259E-01 1.143251E+00 -6.896056E-02 1.324351E-01 6.432513E-01 4.473807E-01 1.323103E-01 6.432513E-01 -6.893906E-02 6.480963E-01 6.432514E-01 -5.852791E-01 6.486511E-01 6.432514E-01 End the ECHO of the ABINIT file header =============================================================================== INVERSE OF RPRIMD: 0.07324835 -0.07327081 0.00000000 0.00000000 0.07324836 0.00000000 0.00000000 0.00000000 0.10193935 ATOMS (index,at.number,Zionic,position(xcart.)) ======================================= 1 1.000000 1.000000 4.45753938 1.90540553 11.21504414 2 1.000000 1.000000 0.94739272 -1.53476410 11.21504265 3 1.000000 1.000000 0.96571748 5.39837585 11.21504621 4 1.000000 1.000000 -2.47561931 1.88927866 11.21504413 5 1.000000 1.000000 4.41863310 1.86644528 6.31016678 6 1.000000 1.000000 7.85997735 5.37553456 6.31016275 7 1.000000 1.000000 4.43697400 8.79958636 6.31016422 8 1.000000 1.000000 0.92681947 5.35942309 6.31016879 9 53.000000 7.000000 -2.52511650 -1.58311102 11.21501665 10 53.000000 7.000000 4.51647927 -1.59067942 11.21501413 11 53.000000 7.000000 4.51723633 5.45679122 11.21501254 12 53.000000 7.000000 -2.53024360 5.45849641 11.21501566 13 53.000000 7.000000 0.86712054 1.80802852 6.31013755 14 53.000000 7.000000 7.91460193 1.80632446 6.31013727 15 53.000000 7.000000 7.90947368 8.84792939 6.31013794 16 53.000000 7.000000 0.86788046 8.85550319 6.31013816 CRITICAL POINTS ANALYSIS ======================== ATOM: inxat : 1 inxcell : 172 4.457539E+00 1.905406E+00 1.121504E+01 NEIGHBORING ATOMS (atindex,cellindex,distance(in bohr)): 10 172 3.49658175 11 172 3.55188738 5 173 4.90518612 5 172 4.90518639 2 172 4.91486487 3 172 4.93899401 14 173 6.00155205 14 172 6.00160062 13 173 6.07931934 13 172 6.07936661 4 221 6.71904589 6 173 6.90479236 6 172 6.90479841 4 172 6.93317745 8 172 6.96089236 8 173 6.96089507 9 221 7.52677683 12 221 7.55239777 9 172 7.80558972 12 172 7.83923247 7 215 8.35038913 7 214 8.35039223 7 173 8.46096598 7 172 8.46096917 15 215 8.99800207 15 214 8.99803367 16 215 9.04937532 16 214 9.04940635 15 173 9.17453115 15 172 9.17456227 16 173 9.23293276 16 172 9.23296330 1 171 9.80975446 1 173 9.80975446 BONDING CRITICAL POINTS (BCP) ============================= Bonded atom (BAT) (indxatm,indxcell,position): 11 172 4.51723633 5.45679122 11.21501254 %Bonding CP: 4.47562742 2.97372262 11.21274235 %Eigenval. of Hessian: 0.16016460 -0.13391710 -0.13965242 Eigenvec. of Hessian: - 0.16650432 -0.62729654 0.76077287 - 0.98280931 0.04316709 -0.17950617 - 0.07976325 0.77758321 0.62370039 %Density and laplacian in CP: 0.09015161 -0.11340492 %Relative position of BCP (AT-CP,BAT-CP,AT-BAT,relative(AT): 1.06847268 2.48341823 3.55188738 0.30081829 ******************************************************************** Bonded atom (BAT) (indxatm,indxcell,position): 10 172 4.51647927 -1.59067942 11.21501413 %Bonding CP: 4.47786977 0.84854069 11.21269711 %Eigenval. of Hessian: 0.39039875 -0.14757839 -0.15588962 Eigenvec. of Hessian: - -0.14565869 -0.52751038 0.83696855 - 0.98820401 -0.03713748 0.14857201 - -0.04729037 0.84873648 0.52669727 %Density and laplacian in CP: 0.09742082 0.08693074 %Relative position of BCP (AT-CP,BAT-CP,AT-BAT,relative(AT): 1.05706297 2.43952676 3.49658175 0.30231324 ******************************************************************** Number of BCP found: 2 RING CRITICAL POINTS (RCP) ============================= ;Ring CP: 3.25170885 1.98001755 9.24086863 %Eigenval. of Hessian: 0.02899590 0.00491590 -0.00544400 Eigenvec. of Hessian: - 0.55128526 -0.02201634 0.83402629 - 0.04861672 0.99880085 -0.00576930 - 0.83289914 -0.04372815 -0.55169454 %Density and laplacian in CP: 0.00998881 0.02846780 ******************************************************************** ;Ring CP: 3.25753092 1.97951380 13.19143294 %Eigenval. of Hessian: 0.02609823 0.00521798 -0.00249942 Eigenvec. of Hessian: - -0.51538809 -0.07344142 0.85380412 - -0.07278496 0.99647227 0.04177754 - 0.85386033 0.04061245 0.51891537 %Density and laplacian in CP: 0.00998722 0.02881678 ******************************************************************** ;Ring CP: 5.64040515 1.97867753 13.16765843 %Eigenval. of Hessian: 0.02835358 0.00417509 -0.00363067 Eigenvec. of Hessian: - 0.51200074 0.20737634 0.83357681 - -0.05598894 0.97641384 -0.20852157 - 0.85715838 -0.06009212 -0.51153539 %Density and laplacian in CP: 0.01052984 0.02889799 ******************************************************************** ;Ring CP: 5.64150044 1.97617125 9.26203877 %Eigenval. of Hessian: 0.03141718 0.00390777 -0.00666114 Eigenvec. of Hessian: - -0.54709472 0.13344460 0.82636548 - 0.02814416 0.98958536 -0.14116914 - 0.83659744 0.05397553 0.54515261 %Density and laplacian in CP: 0.01053121 0.02866381 ******************************************************************** Number of RCP found: 4 CAGE CRITICAL POINTS (CCP) ============================= %Cage CP: 4.35810919 1.96441924 8.76223884 %Eigenval. of Hessian: 0.02070454 0.00437828 0.00430083 Eigenvec. of Hessian: - -0.04273809 0.94888455 -0.31271644 - 0.11752221 0.31560407 0.94158515 - 0.99215018 0.00349042 -0.12500332 %Density and laplacian in CP: 0.00873128 0.02938365 ******************************************************************** %Cage CP: 4.35813082 1.96422049 13.66711575 %Eigenval. of Hessian: 0.02084663 0.00437868 0.00419060 Eigenvec. of Hessian: - 0.06463885 0.89212114 -0.44714841 - -0.14074156 0.45175660 0.88096980 - 0.98793402 0.00598749 0.15475955 %Density and laplacian in CP: 0.00873059 0.02941591 ******************************************************************** %Cage CP: 7.83844434 1.93527029 11.21401449 %Eigenval. of Hessian: 0.00548472 0.00343202 0.00335416 Eigenvec. of Hessian: - 0.98962884 -0.04059204 0.13779349 - -0.14308609 -0.19378979 0.97055236 - 0.01269373 0.98020294 0.19758812 %Density and laplacian in CP: 0.00168258 0.01227090 ******************************************************************** Number of CCP found: 3 BCP-RCP-CCP 2 4 3 =============================== END OF CRITICAL POINTS ANALYSIS BADER SURFACE DETERMINATION =========================== Atom: 1 4.4575393774 1.9054055331 11.2150441420 Theta: 4 0.0000000000 3.1415926536 Phi: 4 0.0000000000 6.2831853072 DEVELOPMENT OF THE RADII DETERMINATIONS ======================================== Determination near the CPs: BCP: (index,theta,phi) 1 0.15729506E+01 0.15538666E+01 ATOMIC RADII (ith,iph,theta,phi,radius) - -1 0 0.53329568E+00 0.43625314E+00 0.21137335E+01 - -1 1 0.53329568E+00 0.20735107E+01 0.16240495E+01 - -1 2 0.53329568E+00 0.42096746E+01 0.16011655E+01 - 0 0 0.12238996E+01 0.43625314E+00 0.16636385E+01 - 0 1 0.12238996E+01 0.20735107E+01 0.12040519E+01 - 0 2 0.12238996E+01 0.42096746E+01 0.11913649E+01 - 1 0 0.19176931E+01 0.43625314E+00 0.16628354E+01 - 1 1 0.19176931E+01 0.20735107E+01 0.12038470E+01 - 1 2 0.19176931E+01 0.42096746E+01 0.11913663E+01 - 2 0 0.26082970E+01 0.43625314E+00 0.21129435E+01 - 2 1 0.26082970E+01 0.20735107E+01 0.16240097E+01 - 2 2 0.26082970E+01 0.42096746E+01 0.16004889E+01 BCP: (index,theta,phi) 2 0.15730167E+01 -0.15515622E+01 ATOMIC RADII (ith,iph,theta,phi,radius) - -1 1 0.53329568E+00 0.43625314E+00 0.21137335E+01 - -1 2 0.53329568E+00 0.20735107E+01 0.16240495E+01 - 0 1 0.12238996E+01 0.43625314E+00 0.16636385E+01 - 0 2 0.12238996E+01 0.20735107E+01 0.12040519E+01 - 1 1 0.19176931E+01 0.43625314E+00 0.16628354E+01 - 1 2 0.19176931E+01 0.20735107E+01 0.12038470E+01 - 2 1 0.26082970E+01 0.43625314E+00 0.21129435E+01 - 2 2 0.26082970E+01 0.20735107E+01 0.16240097E+01 ;RCP: (index,theta,phi) 1 0.25924180E+01 0.30797954E+01 ATOMIC RADIUS (ith,iph,theta,phi,radius) - -1 -1 0.12238996E+01 0.43625314E+00 0.16636385E+01 - -1 0 0.12238996E+01 0.20735107E+01 0.12040519E+01 - -1 1 0.12238996E+01 0.42096746E+01 0.11913649E+01 - -1 2 0.12238996E+01 0.58469322E+01 0.16383652E+01 - 0 -1 0.19176931E+01 0.43625314E+00 0.16628354E+01 - 0 0 0.19176931E+01 0.20735107E+01 0.12038470E+01 - 0 1 0.19176931E+01 0.42096746E+01 0.11913663E+01 - 0 2 0.19176931E+01 0.58469322E+01 0.16385973E+01 - 1 -1 0.26082970E+01 0.43625314E+00 0.21129435E+01 - 1 0 0.26082970E+01 0.20735107E+01 0.16240097E+01 - 1 1 0.26082970E+01 0.42096746E+01 0.16004889E+01 - 1 2 0.26082970E+01 0.58469322E+01 0.20602786E+01 ;RCP: (index,theta,phi) 2 0.54652126E+00 0.30799145E+01 ATOMIC RADIUS (ith,iph,theta,phi,radius) - 0 -1 0.53329568E+00 0.43625314E+00 0.21137335E+01 - 0 0 0.53329568E+00 0.20735107E+01 0.16240495E+01 - 0 1 0.53329568E+00 0.42096746E+01 0.16011655E+01 - 0 2 0.53329568E+00 0.58469322E+01 0.20605245E+01 - 1 -1 0.12238996E+01 0.43625314E+00 0.16636385E+01 - 1 0 0.12238996E+01 0.20735107E+01 0.12040519E+01 - 1 1 0.12238996E+01 0.42096746E+01 0.11913649E+01 - 1 2 0.12238996E+01 0.58469322E+01 0.16383652E+01 - 2 -1 0.19176931E+01 0.43625314E+00 0.16628354E+01 - 2 0 0.19176931E+01 0.20735107E+01 0.12038470E+01 - 2 1 0.19176931E+01 0.42096746E+01 0.11913663E+01 - 2 2 0.19176931E+01 0.58469322E+01 0.16385973E+01 ;RCP: (index,theta,phi) 3 0.54551179E+00 0.61865428E-01 ATOMIC RADIUS (ith,iph,theta,phi,radius) - 0 1 0.53329568E+00 0.43625314E+00 0.21137335E+01 - 0 2 0.53329568E+00 0.20735107E+01 0.16240495E+01 - 1 1 0.12238996E+01 0.43625314E+00 0.16636385E+01 - 1 2 0.12238996E+01 0.20735107E+01 0.12040519E+01 - 2 1 0.19176931E+01 0.43625314E+00 0.16628354E+01 - 2 2 0.19176931E+01 0.20735107E+01 0.12038470E+01 ;RCP: (index,theta,phi) 4 0.25958176E+01 0.59699286E-01 ATOMIC RADIUS (ith,iph,theta,phi,radius) - -1 1 0.12238996E+01 0.43625314E+00 0.16636385E+01 - -1 2 0.12238996E+01 0.20735107E+01 0.12040519E+01 - 0 1 0.19176931E+01 0.43625314E+00 0.16628354E+01 - 0 2 0.19176931E+01 0.20735107E+01 0.12038470E+01 - 1 1 0.26082970E+01 0.43625314E+00 0.21129435E+01 - 1 2 0.26082970E+01 0.20735107E+01 0.16240097E+01 The boundary angles: ==================== ATOMIC RADIUS (ith,iph,theta,phi,radius) The complete Bader surface: =========================== ATOMIC RADIUS (ith,iph,theta,phi,radius) 1 1 0.53329568E+00 0.43625314E+00 0.21137335E+01 1 2 0.53329568E+00 0.20735107E+01 0.16240495E+01 1 3 0.53329568E+00 0.42096746E+01 0.16011655E+01 1 4 0.53329568E+00 0.58469322E+01 0.20605245E+01 2 1 0.12238996E+01 0.43625314E+00 0.16636385E+01 2 2 0.12238996E+01 0.20735107E+01 0.12040519E+01 2 3 0.12238996E+01 0.42096746E+01 0.11913649E+01 2 4 0.12238996E+01 0.58469322E+01 0.16383652E+01 3 1 0.19176931E+01 0.43625314E+00 0.16628354E+01 3 2 0.19176931E+01 0.20735107E+01 0.12038470E+01 3 3 0.19176931E+01 0.42096746E+01 0.11913663E+01 3 4 0.19176931E+01 0.58469322E+01 0.16385973E+01 4 1 0.26082970E+01 0.43625314E+00 0.21129435E+01 4 2 0.26082970E+01 0.20735107E+01 0.16240097E+01 4 3 0.26082970E+01 0.42096746E+01 0.16004889E+01 4 4 0.26082970E+01 0.58469322E+01 0.20602786E+01 The minimal and maximal radii: 1.1913648726 2.1137335043 CHARGE INTEGRATION ================== Core density contribution: 0.00000000 Different density contributions: Core (only spherical part) and the rest 0.00000000 0.75034272 For atom number 1, the number of electrons in the Bader volume is 0.75034272 The nuclear charge is 1.0000000, so that the Bader charge is 0.24965728 Volume of the Bader atom: 1 15.92950636 TIME ANALYSIS ============ Time needed (seconds) - total, CP analyse, SURF determination: - 7.92529503 3.65986603 4.25039673 +Total cpu time 7.925 and wall time 7.940 sec aim : the run completed succesfully.