mirror of https://github.com/abinit/abinit.git
425 lines
18 KiB
Plaintext
425 lines
18 KiB
Plaintext
|
|
.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 06h46 )
|
|
|
|
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 = 10.1.4.5 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:
|
|
|
|
- 6.06480886 2.76244204 3.28966284
|
|
|
|
+Total cpu time 6.065 and wall time 6.107 sec
|
|
|
|
aim : the run completed succesfully.
|