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Al2O3.castep
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Al2O3.castep
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+-------------------------------------------------+
| |
| CCC AA SSS TTTTT EEEEE PPPP |
| C A A S T E P P |
| C AAAA SS T EEE PPPP |
| C A A S T E P |
| CCC A A SSS T EEEEE P |
| |
+-------------------------------------------------+
| |
| Welcome to Academic Release CASTEP version 19.11|
| Ab Initio Total Energy Program |
| |
| Authors: |
| M. Segall, M. Probert, C. Pickard, P. Hasnip, |
| S. Clark, K. Refson, J. R. Yates, M. Payne |
| |
| Contributors: |
| P. Lindan, P. Haynes, J. White, V. Milman, |
| N. Govind, M. Gibson, P. Tulip, V. Cocula, |
| B. Montanari, D. Quigley, M. Glover, |
| L. Bernasconi, A. Perlov, M. Plummer, |
| E. McNellis, J. Meyer, J. Gale, D. Jochym |
| J. Aarons, B. Walker, R. Gillen, D. Jones |
| T. Green, I. J. Bush, C. J. Armstrong, |
| E. J. Higgins, E. L. Brown, M. S. McFly, |
| J. Wilkins, B-C. Shih, P. J. P. Byrne |
| |
| Copyright (c) 2000 - 2018 |
| |
| Distributed under the terms of an |
| Agreement between the United Kingdom |
| Car-Parrinello (UKCP) Consortium, |
| Daresbury Laboratory and Accelrys, Inc. |
| |
| Please cite |
| |
| "First principles methods using CASTEP" |
| |
| Zeitschrift fuer Kristallographie |
| 220(5-6) pp. 567-570 (2005) |
| |
| S. J. Clark, M. D. Segall, C. J. Pickard, |
| P. J. Hasnip, M. J. Probert, K. Refson, |
| M. C. Payne |
| |
| in all publications arising from |
| your use of CASTEP |
| |
+-------------------------------------------------+
| |
| http://www.castep.org |
| |
+-------------------------------------------------+
Compiled for linux_x86_64_ifort17 on Tue, 03 Mar 2020 15:46:00 +0000
from code version
e1fe0d666396+ Castep191_branch Thu, 24 Oct 2019 13:54:03 +0100
Compiler: Intel Fortran 17.0.4.196; Optimisation: fast
MATHLIBS: Intel MKL(11.3.4) (LAPACK version 3.6.0)
FFT Lib : mkl
Fundamental constants values: CODATA 2014
Run started: Tue, 31 Mar 2020 11:15:10 +0100
Atomic calculation performed for Al:1K: 1s1 2s2 2p6 3s2 3p1
Converged in 51 iterations to an ae energy of -5023.405 eV
============================================================
| Pseudopotential Report - Date of generation 31-03-2020 |
------------------------------------------------------------
| Element: Al Ionic charge: 12.00 Level of theory: PBE |
| Atomic Solver: Koelling-Harmon |
| |
| Reference Electronic Structure |
| Orbital Occupation Energy |
| 2s 2.000 -5.220 |
| 2p 6.000 -3.894 |
| 3s 2.000 -0.682 |
| 3p 1.000 -0.434 |
| |
| Pseudopotential Definition |
| Beta l e Rc scheme norm |
| 1 0 -5.220 1.203 qc 0 |
| 2 0 -0.682 1.203 qc 0 |
| 3 0 0.250 1.203 qc 0 |
| 4 1 -3.894 1.203 qc 0 |
| 5 1 -0.434 1.203 qc 0 |
| 6 1 0.250 1.203 qc 0 |
| loc 2 0.000 1.203 pn 0 |
| |
| Augmentation charge Rinner = 0.841 |
| Partial core correction Rc = 0.841 |
------------------------------------------------------------
| "2|1.2|23|26|29|20U:21U:30:31(qc=8){1s1}" |
------------------------------------------------------------
| Author: Chris J. Pickard, Cambridge University |
============================================================
Pseudo atomic calculation performed for O 2s2 2p4
Converged in 22 iterations to a total energy of -434.9014 eV
Pseudo atomic calculation performed for Al 2s2 2p6 3s2 3p1
Converged in 21 iterations to a total energy of -2212.7523 eV
Pseudo atomic calculation performed for Al:1K 2s2 2p6 3s2 3p1
Converged in 12 iterations to a total energy of -2729.8065 eV
Calculation parallelised over 240 processes.
Data is distributed by G-vector(120-way) and k-point(2-way)
************************************ Title ************************************
***************************** General Parameters ******************************
output verbosity : normal (1)
write checkpoint data to : Al2O3-ICSD_CollCode9770-supercell-1000eV.check
type of calculation : Electronic Spectroscopy
stress calculation : off
density difference calculation : off
electron localisation func (ELF) calculation : off
Hirshfeld analysis : off
unlimited duration calculation
timing information : on
memory usage estimate : on
write extra output files : on
write final potential to formatted file : off
write final density to formatted file : off
write BibTeX reference list : on
write OTFG pseudopotential files : on
write electrostatic potential file : on
write bands file : on
checkpoint writing : both castep_bin and check files
output length unit : A
output mass unit : amu
output time unit : ps
output charge unit : e
output spin unit : hbar/2
output energy unit : eV
output force unit : eV/A
output velocity unit : A/ps
output pressure unit : GPa
output inv_length unit : 1/A
output frequency unit : cm-1
output force constant unit : eV/A**2
output volume unit : A**3
output IR intensity unit : (D/A)**2/amu
output dipole unit : D
output efield unit : eV/A/e
output entropy unit : J/mol/K
wavefunctions paging : none
random number generator seed : randomised (111510214)
data distribution : optimal for this architecture
optimization strategy : balance speed and memory
*********************** Exchange-Correlation Parameters ***********************
using functional : Perdew Burke Ernzerhof
relativistic treatment : Koelling-Harmon
DFT+D: Semi-empirical dispersion correction : off
************************* Pseudopotential Parameters **************************
pseudopotential representation : reciprocal space
<beta|phi> representation : reciprocal space
spin-orbit coupling : off
**************************** Basis Set Parameters *****************************
plane wave basis set cut-off : 1000.0000 eV
size of standard grid : 2.0000
size of fine grid : 4.0000
size of fine gmax : 64.8035 1/A
finite basis set correction : none
**************************** Electronic Parameters ****************************
number of electrons : 961.0
net charge of system : 0.000
net spin of system : 1.000
number of up spins : 481.0
number of down spins : 480.0
treating system as spin-polarized
number of bands : 681
********************* Electronic Minimization Parameters **********************
Method: Treating system as metallic with density mixing treatment of electrons,
and number of SD steps : 1
and number of CG steps : 4
total energy / atom convergence tol. : 0.1000E-04 eV
eigen-energy convergence tolerance : 0.1000E-05 eV
max force / atom convergence tol. : ignored
convergence tolerance window : 3 cycles
max. number of SCF cycles : 150
number of fixed-spin iterations : 10
smearing scheme : Gaussian
smearing width : 0.2000 eV
Fermi energy convergence tolerance : 0.2721E-13 eV
periodic dipole correction : NONE
************************** Density Mixing Parameters **************************
density-mixing scheme : Pulay
max. length of mixing history : 20
charge density mixing amplitude : 0.4000
spin density mixing amplitude : 2.000
cut-off energy for mixing : 1000. eV
*********************** Population Analysis Parameters ************************
Population analysis with cutoff : 3.000 A
Population analysis output : summary and pdos components
********************* Electronic Spectroscopy Parameters **********************
electronic spectroscopy with theory level : DFT
spectroscopy calculation : core loss (EELS, XANES, etc)
max. number of iterations : 60
max. steps per iteration : 5
number of bands / k-point : 812
band convergence tolerance : 0.1000E-05 eV
write orbitals file : off
*******************************************************************************
-------------------------------
Unit Cell
-------------------------------
Real Lattice(A) Reciprocal Lattice(1/A)
9.6188124 0.0000000 0.0000000 0.653218406 0.377135822 0.000000000
-4.8094062 8.3301359 0.0000000 -0.000000000 0.754271645 0.000000000
0.0000000 0.0000000 13.1260453 0.000000000 0.000000000 0.478680757
Lattice parameters(A) Cell Angles
a = 9.618812 alpha = 90.000000
b = 9.618812 beta = 90.000000
c = 13.126045 gamma = 120.000000
Current cell volume = 1051.737696 A**3
density = 2.326693 AMU/A**3
= 3.863565 g/cm^3
-------------------------------
Cell Contents
-------------------------------
Total number of ions in cell = 120
Total number of species in cell = 3
Max number of any one species = 72
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
x Element Atom Fractional coordinates of atoms x
x Number u v w x
x----------------------------------------------------------x
x O 1 0.333333 0.013583 0.083333 x
x O 2 0.833333 0.013583 0.083333 x
x O 3 0.180250 0.166667 0.083333 x
x O 4 0.680250 0.166667 0.083333 x
x O 5 0.486417 0.319750 0.083333 x
x O 6 0.986417 0.319750 0.083333 x
x O 7 0.333333 0.513583 0.083333 x
x O 8 0.833333 0.513583 0.083333 x
x O 9 0.180250 0.666667 0.083333 x
x O 10 0.680250 0.666667 0.083333 x
x O 11 0.486417 0.819750 0.083333 x
x O 12 0.986417 0.819750 0.083333 x
x O 13 0.153084 0.000000 0.250000 x
x O 14 0.653084 0.000000 0.250000 x
x O 15 0.000000 0.153084 0.250000 x
x O 16 0.500000 0.153084 0.250000 x
x O 17 0.346916 0.346916 0.250000 x
x O 18 0.846916 0.346916 0.250000 x
x O 19 0.153084 0.500000 0.250000 x
x O 20 0.653084 0.500000 0.250000 x
x O 21 0.000000 0.653084 0.250000 x
x O 22 0.500000 0.653084 0.250000 x
x O 23 0.346916 0.846916 0.250000 x
x O 24 0.846916 0.846916 0.250000 x
x O 25 0.166667 0.180250 0.416667 x
x O 26 0.666667 0.180250 0.416667 x
x O 27 0.013583 0.333333 0.416667 x
x O 28 0.513583 0.333333 0.416667 x
x O 29 0.319750 0.486417 0.416667 x
x O 30 0.819750 0.486417 0.416667 x
x O 31 0.166667 0.680250 0.416667 x
x O 32 0.666667 0.680250 0.416667 x
x O 33 0.013583 0.833333 0.416667 x
x O 34 0.513583 0.833333 0.416667 x
x O 35 0.319750 0.986417 0.416667 x
x O 36 0.819750 0.986417 0.416667 x
x O 37 0.180250 0.013583 0.583333 x
x O 38 0.680250 0.013583 0.583333 x
x O 39 0.486417 0.166667 0.583333 x
x O 40 0.986417 0.166667 0.583333 x
x O 41 0.333333 0.319750 0.583333 x
x O 42 0.833333 0.319750 0.583333 x
x O 43 0.180250 0.513583 0.583333 x
x O 44 0.680250 0.513583 0.583333 x
x O 45 0.486417 0.666667 0.583333 x
x O 46 0.986417 0.666667 0.583333 x
x O 47 0.333333 0.819750 0.583333 x
x O 48 0.833333 0.819750 0.583333 x
x O 49 0.346916 0.000000 0.750000 x
x O 50 0.846916 0.000000 0.750000 x
x O 51 0.153084 0.153084 0.750000 x
x O 52 0.653084 0.153084 0.750000 x
x O 53 0.000000 0.346916 0.750000 x
x O 54 0.500000 0.346916 0.750000 x
x O 55 0.346916 0.500000 0.750000 x
x O 56 0.846916 0.500000 0.750000 x
x O 57 0.153084 0.653084 0.750000 x
x O 58 0.653084 0.653084 0.750000 x
x O 59 0.000000 0.846916 0.750000 x
x O 60 0.500000 0.846916 0.750000 x
x O 61 0.013583 0.180250 0.916667 x
x O 62 0.513583 0.180250 0.916667 x
x O 63 0.319750 0.333333 0.916667 x
x O 64 0.819750 0.333333 0.916667 x
x O 65 0.166667 0.486417 0.916667 x
x O 66 0.666667 0.486417 0.916667 x
x O 67 0.013583 0.680250 0.916667 x
x O 68 0.513583 0.680250 0.916667 x
x O 69 0.319750 0.833333 0.916667 x
x O 70 0.819750 0.833333 0.916667 x
x O 71 0.166667 0.986417 0.916667 x
x O 72 0.666667 0.986417 0.916667 x
x Al 1 0.166667 0.333333 0.018842 x
x Al 2 0.666667 0.333333 0.018842 x
x Al 3 0.166667 0.833333 0.018842 x
x Al 4 0.666667 0.833333 0.018842 x
x Al 5 0.000000 0.000000 0.147825 x
x Al 6 0.500000 0.000000 0.147825 x
x Al 7 0.000000 0.500000 0.147825 x
x Al 8 0.500000 0.500000 0.147825 x
x Al 9 0.333333 0.166667 0.185508 x
x Al 10 0.833333 0.166667 0.185508 x
x Al 11 0.333333 0.666667 0.185508 x
x Al 12 0.833333 0.666667 0.185508 x
x Al 13 0.166667 0.333333 0.314492 x
x Al 14 0.666667 0.333333 0.314492 x
x Al 15 0.166667 0.833333 0.314492 x
x Al 16 0.666667 0.833333 0.314492 x
x Al 17 0.000000 0.000000 0.352175 x
x Al 18 0.500000 0.000000 0.352175 x
x Al 19 0.000000 0.500000 0.352175 x
x Al 20 0.500000 0.500000 0.352175 x
x Al 21 0.333333 0.166667 0.481158 x
x Al 22 0.833333 0.166667 0.481158 x
x Al 23 0.333333 0.666667 0.481158 x
x Al 24 0.833333 0.666667 0.481158 x
x Al 25 0.166667 0.333333 0.518842 x
x Al 26 0.666667 0.333333 0.518842 x
x Al 27 0.166667 0.833333 0.518842 x
x Al 28 0.666667 0.833333 0.518842 x
x Al 29 0.000000 0.000000 0.647825 x
x Al 30 0.500000 0.000000 0.647825 x
x Al 31 0.000000 0.500000 0.647825 x
x Al 32 0.333333 0.166667 0.685508 x
x Al 33 0.833333 0.166667 0.685508 x
x Al 34 0.333333 0.666667 0.685508 x
x Al 35 0.833333 0.666667 0.685508 x
x Al 36 0.166667 0.333333 0.814492 x
x Al 37 0.666667 0.333333 0.814492 x
x Al 38 0.166667 0.833333 0.814492 x
x Al 39 0.666667 0.833333 0.814492 x
x Al 40 0.000000 0.000000 0.852175 x
x Al 41 0.500000 0.000000 0.852175 x
x Al 42 0.000000 0.500000 0.852175 x
x Al 43 0.500000 0.500000 0.852175 x
x Al 44 0.333333 0.166667 0.981158 x
x Al 45 0.833333 0.166667 0.981158 x
x Al 46 0.333333 0.666667 0.981158 x
x Al 47 0.833333 0.666667 0.981158 x
x Al:1K 1 0.500000 0.500000 0.647825 x
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
No user defined ionic velocities
-------------------------------
Details of Species
-------------------------------
Mass of species in AMU
O 15.9994000
Al 26.9815400
Al:1K 26.9815400
Electric Quadrupole Moment (Barn)
O -0.0255800 Isotope 17
Al 0.1466000 Isotope 27
Al:1K 0.1466000 Isotope 27
Files used for pseudopotentials:
O O_HARD_PBE.usp
Al Al_HARD_PBE.usp
Al:1K 2|1.2|23|26|29|20U:21U:30:31(qc=8){1s1}
-------------------------------
k-Points For BZ Sampling
-------------------------------
MP grid size for SCF calculation is 5 5 3
with an offset of 0.000 0.000 0.000
Number of kpoints used = 14
-------------------------------
Symmetry and Constraints
-------------------------------
Maximum deviation from symmetry = 0.376003E-14 ANG
Number of symmetry operations = 3
Number of ionic constraints = 3
Point group of crystal = 16: C3, 3, 3
Space group of crystal = 143: P3, P 3
Set iprint > 1 for details on symmetry rotations/translations
Centre of mass is constrained
Set iprint > 1 for details of linear ionic constraints
Number of cell constraints= 3
Cell constraints are: 1 2 3 0 0 0
External pressure/stress (GPa)
0.00000 0.00000 0.00000
0.00000 0.00000
0.00000
+---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+
| Memory Disk |
| Baseline code, static data and system overhead 537.0 MB 0.0 MB |
| BLAS internal memory storage 0.0 MB 0.0 MB |
| Model and support data 157.2 MB 141.2 MB |
| Electronic energy minimisation requirements 398.1 MB 0.0 MB |
| Force calculation requirements 22.7 MB 0.0 MB |
| ----------------------------- |
| Approx. total storage required per process 1092.2 MB 141.2 MB |
| |
| Requirements will fluctuate during execution and may exceed these estimates |
+-----------------------------------------------------------------------------+
Calculating total energy with cut-off of 1000.000 eV.
------------------------------------------------------------------------ <-- SCF
SCF loop Energy Fermi Energy gain Timer <-- SCF
energy per atom (sec) <-- SCF
------------------------------------------------------------------------ <-- SCF
Initial -1.41808335E+005 0.00000000E+000 14.21 <-- SCF
1 -1.33917680E+005 1.36202322E+001 -6.57554561E+001 279.24 <-- SCF
2 -1.38936243E+005 7.82989021E+000 4.18213586E+001 440.56 <-- SCF
3 -1.39060341E+005 7.90259619E+000 1.03414436E+000 617.35 <-- SCF
4 -1.38968334E+005 9.67109784E+000 -7.66722394E-001 832.54 <-- SCF
5 -1.38964988E+005 1.02055806E+001 -2.78840760E-002 1067.55 <-- SCF
6 -1.38963929E+005 1.04519280E+001 -8.82066229E-003 1276.88 <-- SCF
7 -1.38964087E+005 1.05874840E+001 1.31162741E-003 1493.96 <-- SCF
8 -1.38963928E+005 1.06037527E+001 -1.31902769E-003 1702.08 <-- SCF
9 -1.38963825E+005 1.05837437E+001 -8.62751199E-004 1911.68 <-- SCF
10 -1.38963859E+005 1.29616013E+001 2.81553988E-004 2110.79 <-- SCF
11 -1.38963870E+005 1.29759778E+001 9.19158550E-005 2298.43 <-- SCF
12 -1.38963868E+005 1.29607954E+001 -1.76282602E-005 2483.68 <-- SCF
13 -1.38963864E+005 1.29490929E+001 -3.27879186E-005 2668.25 <-- SCF
14 -1.38963860E+005 1.29486583E+001 -3.26038533E-005 2853.13 <-- SCF
15 -1.38963857E+005 1.29576378E+001 -2.40476685E-005 3027.28 <-- SCF
16 -1.38963856E+005 1.29719286E+001 -1.08464933E-005 3198.77 <-- SCF
17 -1.38963855E+005 1.29806771E+001 -1.23435452E-006 3352.28 <-- SCF
18 -1.38963855E+005 1.29842847E+001 -1.90115946E-007 3492.29 <-- SCF
------------------------------------------------------------------------ <-- SCF
Integrated Spin Density = -0.148222E-01 hbar/2
Integrated |Spin Density| = 0.354225E-01 hbar/2
Final energy, E = -138963.7822365 eV
Final free energy (E-TS) = -138963.8554578 eV
(energies not corrected for finite basis set)
NB est. 0K energy (E-0.5TS) = -138963.8188471 eV
Writing analysis data to Al2O3-ICSD_CollCode9770-supercell-1000eV.castep_bin
Writing model to Al2O3-ICSD_CollCode9770-supercell-1000eV.check
+---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+
| Memory Disk |
| ----------------------------- |
| Approx. total storage required per process 97.1 MB 141.2 MB |
| |
| Requirements will fluctuate during execution and may exceed these estimates |
+-----------------------------------------------------------------------------+
=====================================================================
+ +
+ Calculation of Spectral Properties +
+ +
+ Calculation re-parallelised over 240 processes. +
+ Data distributed by G-vector(120-way), k-point(2-way), band(1-way)+
+ Data distributed by G-vector(120-way), k-point(2-way) +
+ +
=====================================================================
Starting k-point: 1 of 7 on this process |<-- SPEC
Starting k-point: 2 of 7 on this process |<-- SPEC
Starting k-point: 3 of 7 on this process |<-- SPEC
Starting k-point: 4 of 7 on this process |<-- SPEC
Starting k-point: 5 of 7 on this process |<-- SPEC
Starting k-point: 6 of 7 on this process |<-- SPEC
Starting k-point: 7 of 7 on this process |<-- SPEC
Starting k-point: 1 of 7 on this process |<-- SPEC
Starting k-point: 2 of 7 on this process |<-- SPEC
Starting k-point: 3 of 7 on this process |<-- SPEC
Starting k-point: 4 of 7 on this process |<-- SPEC
Starting k-point: 5 of 7 on this process |<-- SPEC
Starting k-point: 6 of 7 on this process |<-- SPEC
Starting k-point: 7 of 7 on this process |<-- SPEC
Total time to compute matrix elements 1892.78 sec |<-- SPEC
+ Calculation re-parallelised over 240 processes. +
+ Data distributed by G-vector(120-way), k-point(2-way) +
******************** Symmetrised Forces ********************
* *
* Cartesian components (eV/A) *
* -------------------------------------------------------- *
* x y z *
* *
* O 1 -0.00223 0.00372 -0.01477 *
* O 2 -0.00141 -0.00557 -0.01896 *
* O 3 0.00600 0.01842 -0.02973 *
* O 4 -0.00412 0.00401 -0.01896 *
* O 5 -0.00018 0.00877 -0.02976 *
* O 6 0.00553 0.00156 -0.01896 *
* O 7 0.00769 -0.00423 -0.02976 *
* O 8 -0.01895 -0.00402 -0.02973 *
* O 9 0.00434 0.00007 -0.01477 *
* O 10 -0.00751 -0.00454 -0.02976 *
* O 11 0.01296 -0.01441 -0.02973 *
* O 12 -0.00211 -0.00379 -0.01477 *
* O 13 -0.00006 0.00014 0.02155 *
* O 14 -0.00108 -0.00665 0.02280 *
* O 15 0.00630 0.00239 0.02280 *
* O 16 -0.00309 0.01295 0.02791 *
* O 17 -0.00018 0.01120 0.04041 *
* O 18 -0.00522 0.00426 0.02280 *
* O 19 0.01276 -0.00380 0.02791 *
* O 20 -0.00961 -0.00575 0.04041 *
* O 21 -0.00009 -0.00012 0.02155 *
* O 22 0.00978 -0.00545 0.04041 *
* O 23 0.00015 -0.00002 0.02155 *
* O 24 -0.00967 -0.00915 0.02791 *
* O 25 0.04959 0.06377 0.09502 *
* O 26 -0.01605 0.01676 0.05086 *
* O 27 0.02254 0.00552 0.05086 *
* O 28 -0.03369 0.02138 0.15716 *
* O 29 0.03536 0.01849 0.15716 *
* O 30 -0.08002 0.01106 0.09502 *
* O 31 0.01813 -0.00571 0.05579 *
* O 32 -0.00167 -0.03987 0.15716 *
* O 33 -0.01401 -0.01285 0.05579 *
* O 34 0.03043 -0.07483 0.09502 *
* O 35 -0.00412 0.01856 0.05579 *
* O 36 -0.00649 -0.02228 0.05086 *
* O 37 0.00243 0.13241 0.04844 *
* O 38 -0.00994 -0.04560 0.02356 *
* O 39 -0.11046 0.14503 0.05624 *
* O 40 0.04446 0.01420 0.02356 *
* O 41 0.19818 0.48826 0.40951 *
* O 42 -0.03453 0.03141 0.02356 *
* O 43 0.18082 0.02315 0.05624 *
* O 44 -0.52194 -0.07250 0.40951 *
* O 45 0.32375 -0.41576 0.40951 *
* O 46 -0.11589 -0.06410 0.04844 *
* O 47 0.11346 -0.06831 0.04844 *
* O 48 -0.07037 -0.16817 0.05624 *
* O 49 0.00943 0.05731 -0.04718 *
* O 50 0.01498 -0.03707 -0.03119 *
* O 51 0.09283 0.13701 -0.07807 *
* O 52 -0.03959 0.00556 -0.03119 *
* O 53 0.02462 0.03151 -0.03119 *
* O 54 -0.23278 0.18791 -0.25985 *
* O 55 0.27913 0.10764 -0.25985 *
* O 56 -0.16507 0.01188 -0.07807 *
* O 57 0.04492 -0.03682 -0.04718 *
* O 58 -0.04634 -0.29555 -0.25985 *
* O 59 -0.05434 -0.02049 -0.04718 *
* O 60 0.07224 -0.14890 -0.07807 *
* O 61 0.02793 0.00917 -0.05018 *
* O 62 -0.01844 0.03412 -0.06836 *
* O 63 0.04616 0.08813 -0.17782 *
* O 64 -0.02191 0.01960 -0.05018 *
* O 65 0.03877 -0.00109 -0.06836 *
* O 66 -0.09940 -0.00409 -0.17782 *
* O 67 -0.00166 -0.01401 -0.04725 *
* O 68 0.05325 -0.08404 -0.17782 *
* O 69 0.01296 0.00557 -0.04725 *
* O 70 -0.02033 -0.03303 -0.06836 *
* O 71 -0.01130 0.00844 -0.04725 *
* O 72 -0.00602 -0.02877 -0.05018 *
* Al 1 -0.04640 -0.01777 0.07413 *
* Al 2 0.03859 -0.03130 0.07413 *
* Al 3 0.00000 -0.00000 0.02628 *
* Al 4 0.00781 0.04907 0.07413 *
* Al 5 -0.00211 -0.00283 0.00378 *
* Al 6 -0.00139 0.00324 0.00378 *
* Al 7 0.00350 -0.00042 0.00378 *
* Al 8 0.00000 -0.00000 0.00661 *
* Al 9 0.00203 -0.01817 -0.00388 *
* Al 10 0.00000 -0.00000 -0.00400 *
* Al 11 -0.01675 0.00733 -0.00388 *
* Al 12 0.01472 0.01084 -0.00388 *
* Al 13 -0.04326 -0.02267 -0.08181 *
* Al 14 0.04126 -0.02613 -0.08181 *
* Al 15 0.00000 -0.00000 -0.03755 *
* Al 16 0.00200 0.04880 -0.08181 *
* Al 17 -0.01281 -0.02439 -0.05527 *
* Al 18 -0.01471 0.02329 -0.05527 *
* Al 19 0.02753 0.00110 -0.05527 *
* Al 20 0.00000 -0.00000 -0.14779 *
* Al 21 0.14546 -0.33127 -0.37257 *
* Al 22 0.00000 -0.00000 -0.06265 *
* Al 23 -0.35962 0.03966 -0.37257 *
* Al 24 0.21416 0.29161 -0.37257 *
* Al 25 -0.45776 -0.05572 -0.29558 *
* Al 26 0.27713 -0.36857 -0.29558 *
* Al 27 0.00000 -0.00000 -0.08773 *
* Al 28 0.18063 0.42429 -0.29558 *
* Al 29 -0.01832 0.01680 0.00954 *
* Al 30 0.02371 0.00747 0.00954 *
* Al 31 -0.00539 -0.02427 0.00954 *
* Al 32 0.01968 -0.59512 0.09986 *
* Al 33 0.00000 -0.00000 0.01577 *
* Al 34 -0.52523 0.28052 0.09986 *
* Al 35 0.50555 0.31460 0.09986 *
* Al 36 -0.30180 -0.32891 0.25896 *
* Al 37 0.43574 -0.09691 0.25896 *
* Al 38 0.00000 -0.00000 0.05916 *
* Al 39 -0.13395 0.42582 0.25896 *
* Al 40 -0.00595 -0.01239 0.08276 *
* Al 41 -0.00775 0.01135 0.08276 *
* Al 42 0.01371 0.00104 0.08276 *
* Al 43 0.00000 -0.00000 0.64847 *
* Al 44 0.01061 -0.06806 0.07700 *
* Al 45 0.00000 -0.00000 0.03593 *
* Al 46 -0.06424 0.02484 0.07700 *
* Al 47 0.05364 0.04322 0.07700 *
* Al:1K 1 0.00000 -0.00000 -0.31172 *
* *
************************************************************
Pseudo atomic calculation performed for O 2s2 2p4
Converged in 22 iterations to a total energy of -434.9014 eV
Pseudo atomic calculation performed for Al 2s2 2p6 3s2 3p1
Converged in 21 iterations to a total energy of -2212.7523 eV
Pseudo atomic calculation performed for Al:1K 2s2 2p6 3s2 3p1
Converged in 12 iterations to a total energy of -2729.8065 eV
Charge spilling parameter for spin component 1 = 0.52%
Charge spilling parameter for spin component 2 = 0.52%
Orbital Populations
---------------------------------------------------------------
Ion Atom Orbital Up Down Spin
---------------------------------------------------------------
O 1 S 0.915 0.915 0.000
O 1 Px 0.869 0.869 0.000
O 1 Py 0.860 0.860 0.000
O 1 Pz 0.869 0.869 -0.000
O 2 S 0.915 0.915 -0.000
O 2 Px 0.869 0.869 0.000
O 2 Py 0.860 0.860 -0.000
O 2 Pz 0.869 0.869 -0.000
O 3 S 0.915 0.915 -0.000
O 3 Px 0.855 0.855 0.000
O 3 Py 0.873 0.873 -0.000
O 3 Pz 0.868 0.868 -0.000
O 4 S 0.915 0.915 -0.000
O 4 Px 0.855 0.855 0.000
O 4 Py 0.873 0.873 0.000
O 4 Pz 0.869 0.869 0.000
O 5 S 0.915 0.915 -0.000
O 5 Px 0.869 0.869 -0.000
O 5 Py 0.860 0.860 0.000
O 5 Pz 0.869 0.869 0.000
O 6 S 0.915 0.915 -0.000
O 6 Px 0.869 0.869 0.000
O 6 Py 0.860 0.860 0.000
O 6 Pz 0.869 0.869 -0.000
O 7 S 0.915 0.915 0.000
O 7 Px 0.869 0.869 0.000
O 7 Py 0.860 0.860 0.000
O 7 Pz 0.869 0.869 0.000
O 8 S 0.915 0.915 -0.000
O 8 Px 0.869 0.869 -0.000
O 8 Py 0.860 0.860 0.000
O 8 Pz 0.869 0.869 -0.000
O 9 S 0.915 0.915 0.000
O 9 Px 0.855 0.855 -0.000
O 9 Py 0.873 0.873 0.000
O 9 Pz 0.869 0.869 -0.000
O 10 S 0.915 0.915 0.000
O 10 Px 0.855 0.855 -0.000
O 10 Py 0.873 0.873 -0.000
O 10 Pz 0.868 0.869 -0.000
O 11 S 0.915 0.915 -0.000
O 11 Px 0.868 0.869 -0.000
O 11 Py 0.860 0.860 -0.000
O 11 Pz 0.869 0.869 0.000
O 12 S 0.915 0.915 -0.000
O 12 Px 0.869 0.869 -0.000
O 12 Py 0.860 0.860 -0.000
O 12 Pz 0.869 0.869 -0.000
O 13 S 0.915 0.915 -0.000
O 13 Px 0.855 0.855 0.000
O 13 Py 0.873 0.874 -0.000
O 13 Pz 0.869 0.869 -0.000
O 14 S 0.915 0.915 -0.000
O 14 Px 0.855 0.855 -0.000
O 14 Py 0.873 0.873 0.000
O 14 Pz 0.869 0.868 0.000
O 15 S 0.915 0.915 0.000
O 15 Px 0.869 0.869 -0.000
O 15 Py 0.860 0.860 -0.000
O 15 Pz 0.869 0.869 0.000
O 16 S 0.915 0.915 -0.000
O 16 Px 0.869 0.869 0.000
O 16 Py 0.860 0.860 0.000
O 16 Pz 0.869 0.869 0.000
O 17 S 0.915 0.915 0.000
O 17 Px 0.869 0.869 -0.000
O 17 Py 0.860 0.860 0.000
O 17 Pz 0.868 0.868 -0.000
O 18 S 0.915 0.915 -0.000
O 18 Px 0.868 0.869 -0.000
O 18 Py 0.860 0.860 -0.000
O 18 Pz 0.869 0.868 0.000
O 19 S 0.915 0.915 -0.000
O 19 Px 0.855 0.855 -0.000
O 19 Py 0.873 0.873 0.000
O 19 Pz 0.869 0.869 -0.000
O 20 S 0.915 0.915 0.000
O 20 Px 0.855 0.855 -0.000
O 20 Py 0.874 0.873 0.000
O 20 Pz 0.868 0.868 -0.000
O 21 S 0.915 0.915 0.000
O 21 Px 0.869 0.869 0.000
O 21 Py 0.860 0.860 0.000
O 21 Pz 0.869 0.869 0.000
O 22 S 0.915 0.915 -0.000
O 22 Px 0.869 0.869 -0.000
O 22 Py 0.860 0.860 0.000
O 22 Pz 0.869 0.869 -0.000
O 23 S 0.915 0.915 -0.000
O 23 Px 0.869 0.869 -0.000
O 23 Py 0.860 0.860 -0.000
O 23 Pz 0.869 0.869 -0.000
O 24 S 0.915 0.915 0.000
O 24 Px 0.869 0.869 -0.000
O 24 Py 0.860 0.860 -0.000
O 24 Pz 0.869 0.869 -0.000
O 25 S 0.915 0.915 -0.000
O 25 Px 0.869 0.869 0.000
O 25 Py 0.860 0.861 -0.000
O 25 Pz 0.867 0.867 0.000
O 26 S 0.915 0.915 -0.000
O 26 Px 0.869 0.869 -0.000
O 26 Py 0.860 0.861 -0.000
O 26 Pz 0.869 0.869 -0.000
O 27 S 0.915 0.915 -0.000
O 27 Px 0.855 0.856 -0.000
O 27 Py 0.873 0.873 -0.000
O 27 Pz 0.869 0.869 -0.000
O 28 S 0.916 0.916 0.000
O 28 Px 0.855 0.855 0.000
O 28 Py 0.874 0.873 0.000
O 28 Pz 0.868 0.868 0.000
O 29 S 0.916 0.916 0.000
O 29 Px 0.869 0.869 0.000
O 29 Py 0.860 0.860 0.000
O 29 Pz 0.869 0.868 0.000
O 30 S 0.915 0.915 -0.000
O 30 Px 0.869 0.869 0.000
O 30 Py 0.860 0.860 0.000
O 30 Pz 0.867 0.867 0.000
O 31 S 0.915 0.915 0.000
O 31 Px 0.869 0.869 0.000
O 31 Py 0.860 0.860 -0.000
O 31 Pz 0.869 0.869 0.000
O 32 S 0.916 0.916 -0.000
O 32 Px 0.868 0.868 -0.000
O 32 Py 0.860 0.860 -0.000
O 32 Pz 0.869 0.869 -0.000
O 33 S 0.915 0.915 -0.000
O 33 Px 0.855 0.855 0.000
O 33 Py 0.874 0.874 0.000
O 33 Pz 0.869 0.869 0.000
O 34 S 0.915 0.915 -0.000
O 34 Px 0.855 0.855 0.000
O 34 Py 0.873 0.873 0.000
O 34 Pz 0.868 0.867 0.000
O 35 S 0.915 0.915 0.000
O 35 Px 0.869 0.869 -0.000
O 35 Py 0.860 0.860 -0.000
O 35 Pz 0.869 0.869 -0.000
O 36 S 0.915 0.915 -0.000
O 36 Px 0.869 0.869 0.000
O 36 Py 0.860 0.860 -0.000
O 36 Pz 0.869 0.869 -0.000
O 37 S 0.915 0.915 -0.000
O 37 Px 0.869 0.869 0.000
O 37 Py 0.858 0.858 0.000
O 37 Pz 0.869 0.869 -0.000
O 38 S 0.915 0.915 -0.000
O 38 Px 0.868 0.868 -0.000
O 38 Py 0.859 0.859 0.000
O 38 Pz 0.869 0.869 0.000
O 39 S 0.916 0.916 0.000
O 39 Px 0.855 0.855 -0.000
O 39 Py 0.873 0.873 0.000
O 39 Pz 0.869 0.869 -0.000
O 40 S 0.915 0.915 -0.000
O 40 Px 0.855 0.855 -0.000
O 40 Py 0.873 0.873 -0.000
O 40 Pz 0.869 0.869 -0.000
O 41 S 0.928 0.928 -0.000
O 41 Px 0.884 0.884 -0.000
O 41 Py 0.891 0.892 -0.000
O 41 Pz 0.882 0.882 -0.000
O 42 S 0.915 0.915 -0.000
O 42 Px 0.868 0.868 -0.000
O 42 Py 0.860 0.860 -0.000
O 42 Pz 0.869 0.869 -0.000
O 43 S 0.916 0.916 0.000
O 43 Px 0.869 0.869 -0.000
O 43 Py 0.860 0.859 0.000
O 43 Pz 0.869 0.869 0.000
O 44 S 0.928 0.928 -0.000
O 44 Px 0.905 0.905 -0.000
O 44 Py 0.870 0.870 -0.000
O 44 Pz 0.882 0.882 0.000
O 45 S 0.928 0.928 -0.000
O 45 Px 0.874 0.874 -0.000
O 45 Py 0.900 0.901 -0.000
O 45 Pz 0.882 0.882 -0.000
O 46 S 0.915 0.915 -0.000
O 46 Px 0.854 0.854 -0.000
O 46 Py 0.873 0.873 0.000
O 46 Pz 0.869 0.869 0.000
O 47 S 0.915 0.915 -0.000
O 47 Px 0.868 0.868 -0.000
O 47 Py 0.859 0.859 -0.000
O 47 Pz 0.869 0.869 -0.000
O 48 S 0.916 0.916 0.000
O 48 Px 0.868 0.868 -0.000
O 48 Py 0.860 0.860 -0.000
O 48 Pz 0.869 0.869 0.000
O 49 S 0.915 0.915 -0.000
O 49 Px 0.856 0.856 0.000
O 49 Py 0.872 0.873 -0.000
O 49 Pz 0.869 0.869 -0.000
O 50 S 0.915 0.915 0.000
O 50 Px 0.855 0.855 -0.000
O 50 Py 0.873 0.873 0.000
O 50 Pz 0.869 0.869 0.000
O 51 S 0.915 0.915 -0.000
O 51 Px 0.868 0.868 -0.000
O 51 Py 0.860 0.860 0.000
O 51 Pz 0.869 0.869 0.000
O 52 S 0.915 0.915 -0.000
O 52 Px 0.868 0.868 -0.000
O 52 Py 0.859 0.859 -0.000
O 52 Pz 0.869 0.869 -0.000
O 53 S 0.915 0.915 0.000
O 53 Px 0.868 0.868 0.000
O 53 Py 0.860 0.860 0.000
O 53 Pz 0.869 0.869 -0.000
O 54 S 0.923 0.924 -0.000
O 54 Px 0.876 0.876 -0.000
O 54 Py 0.880 0.880 -0.000
O 54 Pz 0.891 0.891 -0.000
O 55 S 0.923 0.924 -0.000
O 55 Px 0.875 0.875 -0.000
O 55 Py 0.881 0.881 0.000
O 55 Pz 0.891 0.891 -0.000
O 56 S 0.915 0.915 0.000
O 56 Px 0.855 0.855 0.000
O 56 Py 0.873 0.873 0.000
O 56 Pz 0.869 0.869 0.000
O 57 S 0.915 0.915 0.000
O 57 Px 0.868 0.868 -0.000
O 57 Py 0.860 0.860 -0.000
O 57 Pz 0.869 0.869 0.000
O 58 S 0.923 0.924 -0.000
O 58 Px 0.883 0.883 0.000
O 58 Py 0.873 0.873 -0.000
O 58 Pz 0.891 0.891 -0.000
O 59 S 0.915 0.915 -0.000
O 59 Px 0.869 0.869 0.000
O 59 Py 0.860 0.860 0.000
O 59 Pz 0.869 0.869 0.000
O 60 S 0.915 0.915 -0.000
O 60 Px 0.869 0.869 -0.000
O 60 Py 0.860 0.860 -0.000
O 60 Pz 0.869 0.869 -0.000
O 61 S 0.915 0.915 -0.000
O 61 Px 0.869 0.869 0.000
O 61 Py 0.860 0.860 -0.000
O 61 Pz 0.869 0.869 0.000
O 62 S 0.915 0.915 -0.000
O 62 Px 0.869 0.869 -0.000
O 62 Py 0.860 0.860 0.000
O 62 Pz 0.868 0.868 0.000
O 63 S 0.915 0.915 -0.000
O 63 Px 0.855 0.855 0.000
O 63 Py 0.874 0.873 0.000
O 63 Pz 0.869 0.869 -0.000
O 64 S 0.915 0.915 0.000
O 64 Px 0.855 0.855 -0.000
O 64 Py 0.874 0.873 0.000
O 64 Pz 0.869 0.869 -0.000
O 65 S 0.915 0.915 -0.000
O 65 Px 0.868 0.868 -0.000
O 65 Py 0.860 0.860 -0.000
O 65 Pz 0.868 0.868 0.000
O 66 S 0.915 0.915 -0.000
O 66 Px 0.869 0.868 0.000
O 66 Py 0.860 0.860 -0.000
O 66 Pz 0.869 0.869 -0.000
O 67 S 0.915 0.915 -0.000
O 67 Px 0.869 0.869 0.000
O 67 Py 0.860 0.860 0.000
O 67 Pz 0.869 0.869 -0.000
O 68 S 0.915 0.915 0.000
O 68 Px 0.869 0.869 0.000
O 68 Py 0.860 0.860 0.000
O 68 Pz 0.869 0.869 0.000
O 69 S 0.915 0.915 0.000
O 69 Px 0.855 0.855 -0.000
O 69 Py 0.873 0.873 0.000
O 69 Pz 0.869 0.869 -0.000
O 70 S 0.915 0.915 -0.000
O 70 Px 0.855 0.855 0.000
O 70 Py 0.873 0.873 -0.000
O 70 Pz 0.868 0.868 -0.000
O 71 S 0.915 0.915 0.000
O 71 Px 0.869 0.869 -0.000
O 71 Py 0.860 0.860 -0.000
O 71 Pz 0.869 0.869 -0.000
O 72 S 0.915 0.915 0.000
O 72 Px 0.869 0.869 -0.000
O 72 Py 0.860 0.860 0.000
O 72 Pz 0.869 0.869 0.000
Al 1 S 1.000 1.000 -0.000
Al 1 Px 1.000 1.000 -0.000
Al 1 Py 1.000 1.000 -0.000
Al 1 Pz 1.000 1.000 -0.000
Al 1 S 0.275 0.275 0.000
Al 1 Px 0.154 0.154 -0.000
Al 1 Py 0.155 0.155 -0.000
Al 1 Pz 0.150 0.150 -0.000
Al 2 S 1.000 1.000 -0.000
Al 2 Px 1.000 1.000 -0.000
Al 2 Py 1.000 1.000 -0.000
Al 2 Pz 1.000 1.000 -0.000
Al 2 S 0.276 0.276 -0.000
Al 2 Px 0.154 0.154 -0.000
Al 2 Py 0.154 0.154 -0.000
Al 2 Pz 0.150 0.150 0.000
Al 3 S 1.000 1.000 -0.000
Al 3 Px 1.000 1.000 -0.000
Al 3 Py 1.000 1.000 -0.000
Al 3 Pz 1.000 1.000 -0.000
Al 3 S 0.275 0.275 0.000
Al 3 Px 0.154 0.154 -0.000
Al 3 Py 0.155 0.155 0.000
Al 3 Pz 0.151 0.150 0.000
Al 4 S 1.000 1.000 -0.000
Al 4 Px 1.000 1.000 -0.000
Al 4 Py 1.000 1.000 -0.000
Al 4 Pz 1.000 1.000 -0.000
Al 4 S 0.275 0.276 -0.000
Al 4 Px 0.154 0.154 -0.000
Al 4 Py 0.154 0.154 -0.000
Al 4 Pz 0.150 0.150 -0.000
Al 5 S 1.000 1.000 -0.000
Al 5 Px 1.000 1.000 -0.000
Al 5 Py 1.000 1.000 0.000
Al 5 Pz 1.000 1.000 -0.000
Al 5 S 0.275 0.275 0.000
Al 5 Px 0.155 0.155 -0.000