[CP2K-user] Calculation of EPR hyperfine coupling tensors
ma...@gmail.com
ma455... at gmail.com
Thu Apr 15 01:16:32 UTC 2021
Hi,
I'm a beginner in cp2k. I'm currently trying to calculate the hyperfine
constant of Si:1P system using cp2k. But no matter what I did, the
isotropic hyperfine constant of the P atom is always zero, which should
clearly be wrong, because for this small supercell, it should be around 800
Mhz or higher.
[image: 微信截图_20210415111335.png]
I suspect that the issue may be caused by the incorrect calculated spin
moment. I would expect a spin moment of 1 for P and 0 for Si, but the
results are different:
[image: 微信截图_20210415111301.png]
I also tried using RELAX_MULTIPLICITY
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html#list_RELAX_MULTIPLICITY>=0.01
but this does not improve the results.
Could someone please provide me some suggestions? Thank you!
By the way, I'm wondering what do Sca-Rel A_iso and Non-Rel A_iso mean,
respecitvely, in the hyperfine coupling tensor?
Thanks&Regards,
Hongyang
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DBCSR| CPU Multiplication driver BLAS
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Maximum elements for images UNLIMITED
DBCSR| Multiplicative factor virtual images 1
DBCSR| Use multiplication densification T
DBCSR| Multiplication size stacks 3
DBCSR| Number of 3D layers SINGLE
DBCSR| Use MPI memory allocation T
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
**** **** ****** ** PROGRAM STARTED AT 2021-04-15 10:03:30.082
***** ** *** *** ** PROGRAM STARTED ON gadi-cpu-clx-0431.gadi.nci.org
** **** ****** PROGRAM STARTED BY hm1876
***** ** ** ** ** PROGRAM PROCESS ID 643580
**** ** ******* ** PROGRAM STARTED IN /scratch/ad73/hm1876/Si/cp2k-8.1/supe
rcell_c_cell/HSE/2x2x2/Si-1P
CP2K| version string: CP2K version 7.1
CP2K| source code revision number: git:e635599
CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel mpi3 scalapack mkl
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Fri Sep 4 13:25:29 AEST 2020
CP2K| Program compiled on gadi-cpu-clx-0324.gadi.nci.org.au
CP2K| Program compiled for Linux-x86-64-intel-nci
CP2K| Data directory path /apps/cp2k/7.1.0/data
CP2K| Input file name Si_bulk.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_MOLOPT
GLOBAL| Potential file name POTENTIAL
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name Si-S-01
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. ELPA
GLOBAL| Run type CELL_OPT
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Global print level MEDIUM
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 48
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name Intel(R) Xeon(R) Platinum 8274 CPU @ 3.20GHz
GLOBAL| CPUID 1002
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 197732500 197732500 197732500 197732500
MEMORY| MemFree 185488612 185488612 185488612 185488612
MEMORY| Buffers 4 4 4 4
MEMORY| Cached 610520 610520 610520 610520
MEMORY| Slab 2578244 2578244 2578244 2578244
MEMORY| SReclaimable 455204 455204 455204 455204
MEMORY| MemLikelyFree 186554340 186554340 186554340 186554340
*** Fundamental physical constants (SI units) ***
*** Literature: B. J. Mohr and B. N. Taylor,
*** CODATA recommended values of the fundamental physical
*** constants: 2006, Web Version 5.1
*** http://physics.nist.gov/constants
Speed of light in vacuum [m/s] 2.99792458000000E+08
Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06
Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12
Planck constant (h) [J*s] 6.62606896000000E-34
Planck constant (h-bar) [J*s] 1.05457162825177E-34
Elementary charge [C] 1.60217648700000E-19
Electron mass [kg] 9.10938215000000E-31
Electron g factor [ ] -2.00231930436220E+00
Proton mass [kg] 1.67262163700000E-27
Fine-structure constant 7.29735253760000E-03
Rydberg constant [1/m] 1.09737315685270E+07
Avogadro constant [1/mol] 6.02214179000000E+23
Boltzmann constant [J/K] 1.38065040000000E-23
Atomic mass unit [kg] 1.66053878200000E-27
Bohr radius [m] 5.29177208590000E-11
*** Conversion factors ***
[u] -> [a.u.] 1.82288848426455E+03
[Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00
[a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01
[a.u.] -> [s] 2.41888432650478E-17
[a.u.] -> [fs] 2.41888432650478E-02
[a.u.] -> [J] 4.35974393937059E-18
[a.u.] -> [N] 8.23872205491840E-08
[a.u.] -> [K] 3.15774647902944E+05
[a.u.] -> [kJ/mol] 2.62549961709828E+03
[a.u.] -> [kcal/mol] 6.27509468713739E+02
[a.u.] -> [Pa] 2.94210107994716E+13
[a.u.] -> [bar] 2.94210107994716E+08
[a.u.] -> [atm] 2.90362800883016E+08
[a.u.] -> [eV] 2.72113838565563E+01
[a.u.] -> [Hz] 6.57968392072181E+15
[a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
[a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
CELL_TOP| Volume [angstrom^3]: 1281.447
CELL_TOP| Vector a [angstrom 10.862 0.000 0.000 |a| = 10.862
CELL_TOP| Vector b [angstrom 0.000 10.862 0.000 |b| = 10.862
CELL_TOP| Vector c [angstrom 0.000 0.000 10.862 |c| = 10.862
CELL_TOP| Angle (b,c), alpha [degree]: 90.000
CELL_TOP| Angle (a,c), beta [degree]: 90.000
CELL_TOP| Angle (a,b), gamma [degree]: 90.000
CELL_TOP| Numerically orthorhombic: YES
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 1281.447
CELL| Vector a [angstrom]: 10.862 0.000 0.000 |a| = 10.862
CELL| Vector b [angstrom]: 0.000 10.862 0.000 |b| = 10.862
CELL| Vector c [angstrom]: 0.000 0.000 10.862 |c| = 10.862
CELL| Angle (b,c), alpha [degree]: 90.000
CELL| Angle (a,c), beta [degree]: 90.000
CELL| Angle (a,b), gamma [degree]: 90.000
CELL| Numerically orthorhombic: YES
CELL_REF| Volume [angstrom^3]: 1281.447
CELL_REF| Vector a [angstrom 10.862 0.000 0.000 |a| = 10.862
CELL_REF| Vector b [angstrom 0.000 10.862 0.000 |b| = 10.862
CELL_REF| Vector c [angstrom 0.000 0.000 10.862 |c| = 10.862
CELL_REF| Angle (b,c), alpha [degree]: 90.000
CELL_REF| Angle (a,c), beta [degree]: 90.000
CELL_REF| Angle (a,b), gamma [degree]: 90.000
CELL_REF| Numerically orthorhombic: YES
*******************************************************************************
*******************************************************************************
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** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000 - 2019) **
** **
*******************************************************************************
DFT| Spin unrestricted (spin-polarized) Kohn-Sham calculation UKS
DFT| Multiplicity 2
DFT| Number of spin states 2
DFT| Charge 0
DFT| Self-interaction correction (SIC) NO
DFT| Cutoffs: density 1.000000E-10
DFT| gradient 1.000000E-10
DFT| tau 1.000000E-10
DFT| cutoff_smoothing_range 0.000000E+00
DFT| XC density smoothing NONE
DFT| XC derivatives PW
FUNCTIONAL| ROUTINE=NEW
FUNCTIONAL| PBE:
FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
FUNCTIONAL| pp. 3865-3868, (1996)sx=0.000sc=1.000{spin polarized}
FUNCTIONAL| XWPBE:
FUNCTIONAL| Jochen Heyd and Gustavo E. Scuseria, J. Chem. Phys., 120, 7274 {LSD
FUNCTIONAL| version}
QS| Method: GPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 4
QS| Density cutoff [a.u.]: 175.0
QS| Multi grid cutoff [a.u.]: 1) grid level 175.0
QS| 2) grid level 58.3
QS| 3) grid level 19.4
QS| 4) grid level 6.5
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 30.0
QS| Consistent realspace mapping and integration
QS| Interaction thresholds: eps_pgf_orb: 1.0E-05
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-12
QS| eps_rho_gspace: 1.0E-10
QS| eps_rho_rspace: 1.0E-10
QS| eps_gvg_rspace: 1.0E-05
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 1.0E-07
ATOMIC KIND INFORMATION
1. Atomic kind: P Number of atoms: 1
Orbital Basis Set DZVP-MOLOPT-SR-GTH
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 4
Number of Cartesian basis functions: 14
Number of spherical basis functions: 13
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 1.631862 0.315960
0.708433 -0.011644
0.284968 -0.248059
0.098012 -0.033509
1 2 3s 1.631862 0.419007
0.708433 0.005279
0.284968 -0.282133
0.098012 0.197813
1 3 3px 1.631862 0.226606
0.708433 -0.227650
0.284968 -0.167400
0.098012 -0.028303
1 3 3py 1.631862 0.226606
0.708433 -0.227650
0.284968 -0.167400
0.098012 -0.028303
1 3 3pz 1.631862 0.226606
0.708433 -0.227650
0.284968 -0.167400
0.098012 -0.028303
1 4 4px 1.631862 0.384208
0.708433 -0.392252
0.284968 -0.044799
0.098012 0.090234
1 4 4py 1.631862 0.384208
0.708433 -0.392252
0.284968 -0.044799
0.098012 0.090234
1 4 4pz 1.631862 0.384208
0.708433 -0.392252
0.284968 -0.044799
0.098012 0.090234
1 5 4dx2 1.631862 0.468049
0.708433 0.312960
0.284968 0.088381
0.098012 0.007956
1 5 4dxy 1.631862 0.810685
0.708433 0.542063
0.284968 0.153081
0.098012 0.013780
1 5 4dxz 1.631862 0.810685
0.708433 0.542063
0.284968 0.153081
0.098012 0.013780
1 5 4dy2 1.631862 0.468049
0.708433 0.312960
0.284968 0.088381
0.098012 0.007956
1 5 4dyz 1.631862 0.810685
0.708433 0.542063
0.284968 0.153081
0.098012 0.013780
1 5 4dz2 1.631862 0.468049
0.708433 0.312960
0.284968 0.088381
0.098012 0.007956
Auxiliary Fit Basis Set FIT3
Number of orbital shell sets: 6
Number of orbital shells: 6
Number of primitive Cartesian functions: 6
Number of Cartesian basis functions: 12
Number of spherical basis functions: 12
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 0.127650 0.152204
2 1 1s 0.331370 0.311276
3 1 1s 1.581420 1.005068
4 1 1px 0.121750 0.102512
4 1 1py 0.121750 0.102512
4 1 1pz 0.121750 0.102512
5 1 1px 0.402170 0.456512
5 1 1py 0.402170 0.456512
5 1 1pz 0.402170 0.456512
6 1 1px 3.076840 5.808597
6 1 1py 3.076840 5.808597
6 1 1pz 3.076840 5.808597
GTH Potential information for GTH-PBE
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 2.704164
Electronic configuration (s p d ...): 2 3
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.430000 -5.875943
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.396377 11.008862 -3.470356
-3.470356 4.480210
1 0.448298 3.056064
2. Atomic kind: Si Number of atoms: 63
Orbital Basis Set DZVP-MOLOPT-SR-GTH
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 4
Number of Cartesian basis functions: 14
Number of spherical basis functions: 13
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 1.256768 0.294045
0.506394 -0.015884
0.238884 -0.207657
0.087337 -0.036225
1 2 3s 1.256768 -1.532347
0.506394 0.524539
0.238884 0.025013
0.087337 -0.052203
1 3 3px 1.256768 0.152274
0.506394 -0.154145
0.238884 -0.115581
0.087337 -0.028372
1 3 3py 1.256768 0.152274
0.506394 -0.154145
0.238884 -0.115581
0.087337 -0.028372
1 3 3pz 1.256768 0.152274
0.506394 -0.154145
0.238884 -0.115581
0.087337 -0.028372
1 4 4px 1.256768 0.313378
0.506394 -0.415360
0.238884 -0.022539
0.087337 0.078473
1 4 4py 1.256768 0.313378
0.506394 -0.415360
0.238884 -0.022539
0.087337 0.078473
1 4 4pz 1.256768 0.313378
0.506394 -0.415360
0.238884 -0.022539
0.087337 0.078473
1 5 4dx2 1.256768 0.325879
0.506394 0.163831
0.238884 0.044076
0.087337 0.010608
1 5 4dxy 1.256768 0.564439
0.506394 0.283764
0.238884 0.076342
0.087337 0.018373
1 5 4dxz 1.256768 0.564439
0.506394 0.283764
0.238884 0.076342
0.087337 0.018373
1 5 4dy2 1.256768 0.325879
0.506394 0.163831
0.238884 0.044076
0.087337 0.010608
1 5 4dyz 1.256768 0.564439
0.506394 0.283764
0.238884 0.076342
0.087337 0.018373
1 5 4dz2 1.256768 0.325879
0.506394 0.163831
0.238884 0.044076
0.087337 0.010608
Auxiliary Fit Basis Set FIT3
Number of orbital shell sets: 6
Number of orbital shells: 6
Number of primitive Cartesian functions: 6
Number of Cartesian basis functions: 12
Number of spherical basis functions: 12
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 0.096480 0.123378
2 1 1s 0.246960 0.249678
3 1 1s 1.277560 0.856438
4 1 1px 0.089490 0.069768
4 1 1py 0.089490 0.069768
4 1 1pz 0.089490 0.069768
5 1 1px 0.295630 0.310725
5 1 1py 0.295630 0.310725
5 1 1pz 0.295630 0.310725
6 1 1px 2.202470 3.824526
6 1 1py 2.202470 3.824526
6 1 1pz 2.202470 3.824526
GTH Potential information for GTH-PBE
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 2.582645
Electronic configuration (s p d ...): 2 2
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.440000 -6.269288
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.435634 8.951742 -2.706271
-2.706271 3.493781
1 0.497942 2.431277
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 2
- Atoms: 64
- Shell sets: 64
- Shells: 320
- Primitive Cartesian functions: 256
- Cartesian basis functions: 896
- Spherical basis functions: 832
Maximum angular momentum of- Orbital basis functions: 2
- Local part of the GTH pseudopotential: 0
- Non-local part of the GTH pseudopotential: 2
AUX_FIT ADMM-Basis:
Total number of - Shell sets: 384
- Shells: 384
- Primitive Cartesian functions: 384
- Cartesian basis functions: 768
- Spherical basis functions: 768
Maximum angular momentum 1
MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom
Atom Kind Element X Y Z Z(eff) Mass
1 1 P 15 0.678860 0.678860 0.678860 5.00 30.9738
2 2 Si 14 2.036580 2.036580 4.752020 4.00 28.0855
3 2 Si 14 4.752020 2.036580 2.036580 4.00 28.0855
4 2 Si 14 2.036580 4.752020 2.036580 4.00 28.0855
5 2 Si 14 0.678860 3.394300 3.394300 4.00 28.0855
6 2 Si 14 3.394300 0.678860 3.394300 4.00 28.0855
7 2 Si 14 3.394300 3.394300 0.678860 4.00 28.0855
8 2 Si 14 4.752020 4.752020 4.752020 4.00 28.0855
9 2 Si 14 0.678860 0.678860 6.109740 4.00 28.0855
10 2 Si 14 2.036580 2.036580 10.182900 4.00 28.0855
11 2 Si 14 4.752020 2.036580 7.467460 4.00 28.0855
12 2 Si 14 2.036580 4.752020 7.467460 4.00 28.0855
13 2 Si 14 0.678860 3.394300 8.825180 4.00 28.0855
14 2 Si 14 3.394300 0.678860 8.825180 4.00 28.0855
15 2 Si 14 3.394300 3.394300 6.109740 4.00 28.0855
16 2 Si 14 4.752020 4.752020 10.182900 4.00 28.0855
17 2 Si 14 0.678860 6.109740 0.678860 4.00 28.0855
18 2 Si 14 2.036580 7.467460 4.752020 4.00 28.0855
19 2 Si 14 4.752020 7.467460 2.036580 4.00 28.0855
20 2 Si 14 2.036580 10.182900 2.036580 4.00 28.0855
21 2 Si 14 0.678860 8.825180 3.394300 4.00 28.0855
22 2 Si 14 3.394300 6.109740 3.394300 4.00 28.0855
23 2 Si 14 3.394300 8.825180 0.678860 4.00 28.0855
24 2 Si 14 4.752020 10.182900 4.752020 4.00 28.0855
25 2 Si 14 0.678860 6.109740 6.109740 4.00 28.0855
26 2 Si 14 2.036580 7.467460 10.182900 4.00 28.0855
27 2 Si 14 4.752020 7.467460 7.467460 4.00 28.0855
28 2 Si 14 2.036580 10.182900 7.467460 4.00 28.0855
29 2 Si 14 0.678860 8.825180 8.825180 4.00 28.0855
30 2 Si 14 3.394300 6.109740 8.825180 4.00 28.0855
31 2 Si 14 3.394300 8.825180 6.109740 4.00 28.0855
32 2 Si 14 4.752020 10.182900 10.182900 4.00 28.0855
33 2 Si 14 6.109740 0.678860 0.678860 4.00 28.0855
34 2 Si 14 7.467460 2.036580 4.752020 4.00 28.0855
35 2 Si 14 10.182900 2.036580 2.036580 4.00 28.0855
36 2 Si 14 7.467460 4.752020 2.036580 4.00 28.0855
37 2 Si 14 6.109740 3.394300 3.394300 4.00 28.0855
38 2 Si 14 8.825180 0.678860 3.394300 4.00 28.0855
39 2 Si 14 8.825180 3.394300 0.678860 4.00 28.0855
40 2 Si 14 10.182900 4.752020 4.752020 4.00 28.0855
41 2 Si 14 6.109740 0.678860 6.109740 4.00 28.0855
42 2 Si 14 7.467460 2.036580 10.182900 4.00 28.0855
43 2 Si 14 10.182900 2.036580 7.467460 4.00 28.0855
44 2 Si 14 7.467460 4.752020 7.467460 4.00 28.0855
45 2 Si 14 6.109740 3.394300 8.825180 4.00 28.0855
46 2 Si 14 8.825180 0.678860 8.825180 4.00 28.0855
47 2 Si 14 8.825180 3.394300 6.109740 4.00 28.0855
48 2 Si 14 10.182900 4.752020 10.182900 4.00 28.0855
49 2 Si 14 6.109740 6.109740 0.678860 4.00 28.0855
50 2 Si 14 7.467460 7.467460 4.752020 4.00 28.0855
51 2 Si 14 10.182900 7.467460 2.036580 4.00 28.0855
52 2 Si 14 7.467460 10.182900 2.036580 4.00 28.0855
53 2 Si 14 6.109740 8.825180 3.394300 4.00 28.0855
54 2 Si 14 8.825180 6.109740 3.394300 4.00 28.0855
55 2 Si 14 8.825180 8.825180 0.678860 4.00 28.0855
56 2 Si 14 10.182900 10.182900 4.752020 4.00 28.0855
57 2 Si 14 6.109740 6.109740 6.109740 4.00 28.0855
58 2 Si 14 7.467460 7.467460 10.182900 4.00 28.0855
59 2 Si 14 10.182900 7.467460 7.467460 4.00 28.0855
60 2 Si 14 7.467460 10.182900 7.467460 4.00 28.0855
61 2 Si 14 6.109740 8.825180 8.825180 4.00 28.0855
62 2 Si 14 8.825180 6.109740 8.825180 4.00 28.0855
63 2 Si 14 8.825180 8.825180 6.109740 4.00 28.0855
64 2 Si 14 10.182900 10.182900 10.182900 4.00 28.0855
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 20
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-06
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
--------------------------------------------------------
Outer loop SCF in use
No variables optimised in outer loop
eps_scf 1.00E-06
max_scf 20
No outer loop optimization
step_size 5.00E-01
PW_GRID| Information for grid number 1
PW_GRID| Grid distributed over 48 processors
PW_GRID| Real space group dimensions 48 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 175.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -62 62 Points: 125
PW_GRID| Bounds 2 -62 62 Points: 125
PW_GRID| Bounds 3 -62 62 Points: 125
PW_GRID| Volume element (a.u.^3) 0.4428E-02 Volume (a.u.^3) 8647.6323
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 40690.1 40750 40625
PW_GRID| G-Rays 325.5 326 325
PW_GRID| Real Space Points 40690.1 46875 31250
PW_GRID| Information for grid number 2
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 48 processors
PW_GRID| Real space group dimensions 48 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 58.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -36 35 Points: 72
PW_GRID| Bounds 2 -36 35 Points: 72
PW_GRID| Bounds 3 -36 35 Points: 72
PW_GRID| Volume element (a.u.^3) 0.2317E-01 Volume (a.u.^3) 8647.6323
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 7776.0 7920 7704
PW_GRID| G-Rays 108.0 110 107
PW_GRID| Real Space Points 7776.0 10368 5184
PW_GRID| Information for grid number 3
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 48 processors
PW_GRID| Real space group dimensions 6 8
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 19.4
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -22 22 Points: 45
PW_GRID| Bounds 2 -22 22 Points: 45
PW_GRID| Bounds 3 -22 22 Points: 45
PW_GRID| Volume element (a.u.^3) 0.9490E-01 Volume (a.u.^3) 8647.6323
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 1898.4 2115 1710
PW_GRID| G-Rays 42.2 47 38
PW_GRID| Real Space Points 1898.4 2160 1575
PW_GRID| Information for grid number 4
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 48 processors
PW_GRID| Real space group dimensions 6 8
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 6.5
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -12 11 Points: 24
PW_GRID| Bounds 2 -12 11 Points: 24
PW_GRID| Bounds 3 -12 11 Points: 24
PW_GRID| Volume element (a.u.^3) 0.6256 Volume (a.u.^3) 8647.6323
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 288.0 336 264
PW_GRID| G-Rays 12.0 14 11
PW_GRID| Real Space Points 288.0 288 288
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1
RS_GRID| Bounds 1 -62 62 Points: 125
RS_GRID| Bounds 2 -62 62 Points: 125
RS_GRID| Bounds 3 -62 62 Points: 125
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 26
RS_GRID| Real space distribution over 8 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 26
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 72.8 73 72
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 67.6 68 67
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -36 35 Points: 72
RS_GRID| Bounds 2 -36 35 Points: 72
RS_GRID| Bounds 3 -36 35 Points: 72
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -22 22 Points: 45
RS_GRID| Bounds 2 -22 22 Points: 45
RS_GRID| Bounds 3 -22 22 Points: 45
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -12 11 Points: 24
RS_GRID| Bounds 2 -12 11 Points: 24
RS_GRID| Bounds 3 -12 11 Points: 24
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
*** WARNING in hfx_types.F:1287 :: Periodic Hartree Fock calculation ***
*** requested with use of a truncated or shortrange potential. The cutoff ***
*** radius is larger than half the minimal cell dimension. This may lead ***
*** to unphysical total energies. Reduce the cutoff radius in order to ***
*** avoid possible problems. ***
HFX_INFO| Replica ID: 1
HFX_INFO| EPS_SCHWARZ: 1.0E-06
HFX_INFO| EPS_SCHWARZ_FORCES 1.0E-04
HFX_INFO| EPS_STORAGE_SCALING: 1.0E-01
HFX_INFO| NBINS: 64
HFX_INFO| BLOCK_SIZE: 1
HFX_INFO| FRACTION: 0.2500000000
HFX_INFO| Interaction Potential: SHORTRANGE
HFX_INFO| Omega: 0.1100000000
HFX_INFO| Cutoff Radius [angstrom]: 14.2786927855
HFX_INFO| NUMBER_OF_SHELLS: AUTO
HFX_INFO| Number of periodic shells considered: -1
HFX_INFO| Number of periodic cells considered: 117
CELL_OPT| Pressure tolerance [bar]: 100.0
CELL_OPT| Keep angles between the cell vectors: NO
CELL_OPT| Keep cell symmetry: NO
CELL_OPT| Constraint: NONE
BFGS| Use rational function optimization for step estimation: NO
BFGS| Use model Hessian for initial guess: NO
BFGS| Restart Hessian: NO
BFGS| Trust radius: 0.378
*******************************************************************************
*** STARTING CELL OPTIMIZATION ***
*** BFGS ***
*******************************************************************************
CELL| Volume [angstrom^3]: 1281.447
CELL| Vector a [angstrom]: 10.862 0.000 0.000 |a| = 10.862
CELL| Vector b [angstrom]: 0.000 10.862 0.000 |b| = 10.862
CELL| Vector c [angstrom]: 0.000 0.000 10.862 |c| = 10.862
CELL| Angle (b,c), alpha [degree]: 90.000
CELL| Angle (a,c), beta [degree]: 90.000
CELL| Angle (a,b), gamma [degree]: 90.000
CELL| Numerically orthorhombic: YES
Spin 1
Number of electrons: 129
Number of occupied orbitals: 129
Number of molecular orbitals: 129
Spin 2
Number of electrons: 128
Number of occupied orbitals: 128
Number of molecular orbitals: 128
Number of orbital functions: 832
Number of independent orbital functions: 832
Extrapolation method: initial_guess
Atomic guess: The first density matrix is obtained in terms of atomic orbitals
and electronic configurations assigned to each atomic kind
Guess for atomic kind: P
Electronic structure
Total number of core electrons 10.00
Total number of valence electrons 5.00
Total number of electrons 15.00
Multiplicity doublet
Alpha Electrons
S [ 1.00 1.00] 1.00
P [ 3.00] 2.00
Beta Electrons
S [ 1.00 1.00] 1.00
P [ 3.00] 1.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.900044 -5.973612023154
2 0.401972 -6.256658400968
3 0.730507E-02 -6.303310577524
4 0.320861E-03 -6.303324039248
5 0.202753E-03 -6.303324055252
6 0.154250E-03 -6.303324060412
7 0.533625E-04 -6.303324067065
8 0.427815E-04 -6.303324067499
9 0.386978E-04 -6.303324068328
10 0.823710E-05 -6.303324069109
11 0.521439E-05 -6.303324069130
12 0.324508E-05 -6.303324069139
13 0.184910E-05 -6.303324069142
14 0.806600E-06 -6.303324069144
Energy components [Hartree] Total Energy :: -6.303324069144
Band Energy :: -1.507911890925
Kinetic Energy :: 2.378966422948
Potential Energy :: -8.682290492092
Virial (-V/T) :: 3.649606151789
Core Energy :: -10.078393638696
XC Energy :: -1.468428489773
Coulomb Energy :: 5.243498059325
Total Pseudopotential Energy :: -12.517382292730
Local Pseudopotential Energy :: -13.874507132712
Nonlocal Pseudopotential Energy :: 1.357124839982
Confinement :: 0.600222310862
Orbital energies State Spin L Occupation Energy[a.u.] Energy[eV]
1 alpha 0 1.000 -0.502073 -13.662110
1 beta 0 1.000 -0.468510 -12.748815
1 alpha 1 2.000 -0.188749 -5.136120
1 beta 1 1.000 -0.159830 -4.349204
Total Electron Density at R=0: 0.000062
Guess for atomic kind: Si
Electronic structure
Total number of core electrons 10.00
Total number of valence electrons 4.00
Total number of electrons 14.00
Multiplicity not specified
S [ 2.00 2.00] 2.00
P [ 6.00] 2.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.526541E-01 -3.659692963728
2 0.125823E-01 -3.661785675622
3 0.408986E-04 -3.661911567360
4 0.675570E-07 -3.661911568709
Energy components [Hartree] Total Energy :: -3.661911568709
Band Energy :: -0.941881516273
Kinetic Energy :: 1.409736465412
Potential Energy :: -5.071648034121
Virial (-V/T) :: 3.597585902439
Core Energy :: -5.690149137281
XC Energy :: -0.992569238249
Coulomb Energy :: 3.020806806821
Total Pseudopotential Energy :: -7.143143335066
Local Pseudopotential Energy :: -8.006124475851
Nonlocal Pseudopotential Energy :: 0.862981140786
Confinement :: 0.432577323720
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.357276 -9.721984
1 1 2.000 -0.113664 -3.092965
Total Electron Density at R=0: 0.000026
Spin 1
Re-scaling the density matrix to get the right number of electrons for spin 1
# Electrons Trace(P) Scaling factor
129 129.000 1.000
Spin 2
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
128 128.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 237
HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 236653704276
HFX_MEM_INFO| Number of sph. ERI's calculated: 6297976503
HFX_MEM_INFO| Number of sph. ERI's stored in-core: 4279289800
HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0
HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0
HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 3573
HFX_MEM_INFO| Whereof max-vals [MiB]: 230
HFX_MEM_INFO| Total compression factor ERI's RAM: 9.14
HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0
HFX_MEM_INFO| Total compression factor ERI's disk: 0.00
HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 8
HFX_MEM_INFO| Size of buffers [MiB]: 1
HFX_MEM_INFO| Number of periodic image cells considered: 117
HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 370
1 OT DIIS 0.15E+00 59.9 0.01660658 -242.1305509848 -2.42E+02
2 OT DIIS 0.15E+00 4.5 0.02062285 -248.0329463276 -5.90E+00
3 OT DIIS 0.15E+00 4.5 0.01423935 -249.8982652624 -1.87E+00
4 OT DIIS 0.15E+00 4.4 0.00724259 -252.5250329288 -2.63E+00
5 OT DIIS 0.15E+00 4.4 0.00421606 -253.1155798186 -5.91E-01
6 OT DIIS 0.15E+00 4.4 0.00382916 -253.3995009488 -2.84E-01
7 OT DIIS 0.15E+00 4.4 0.00280715 -253.6569848434 -2.57E-01
8 OT DIIS 0.15E+00 4.4 0.00173889 -253.8076829178 -1.51E-01
9 OT DIIS 0.15E+00 4.4 0.00154014 -253.8860174475 -7.83E-02
10 OT DIIS 0.15E+00 4.4 0.00133332 -253.9693900671 -8.34E-02
11 OT DIIS 0.15E+00 4.4 0.00123932 -254.0273024504 -5.79E-02
12 OT DIIS 0.15E+00 4.4 0.00111903 -254.0871343609 -5.98E-02
13 OT DIIS 0.15E+00 4.4 0.00093396 -254.1396616825 -5.25E-02
14 OT DIIS 0.15E+00 4.4 0.00086762 -254.1781961858 -3.85E-02
15 OT DIIS 0.15E+00 4.4 0.00080819 -254.2011128154 -2.29E-02
16 OT DIIS 0.15E+00 4.4 0.00059751 -254.2344502385 -3.33E-02
17 OT DIIS 0.15E+00 4.4 0.00052366 -254.2533092889 -1.89E-02
18 OT DIIS 0.15E+00 4.4 0.00061577 -254.2554779472 -2.17E-03
19 OT DIIS 0.15E+00 4.4 0.00037684 -254.2793113184 -2.38E-02
20 OT DIIS 0.15E+00 4.4 0.00031875 -254.2873050868 -7.99E-03
Leaving inner SCF loop after reaching 20 steps.
Electronic density on regular grids: -257.0000000000 0.0000000000
Core density on regular grids: 256.9999999560 -0.0000000440
Total charge density on r-space grids: -0.0000000440
Total charge density g-space grids: -0.0000000440
Overlap energy of the core charge distribution: 0.00000000042066
Self energy of the core charge distribution: -662.65438295973797
Core Hamiltonian energy: 139.99902293540896
Hartree energy: 346.04914685641984
Exchange-correlation energy: -64.57726699328565
Hartree-Fock Exchange energy: -13.10382492604108
Total energy: -254.28730508681517
outer SCF iter = 1 RMS gradient = 0.32E-03 energy = -254.2873050868
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 9.0 0.00050207 -254.2931785832 -5.87E-03
2 OT DIIS 0.15E+00 4.4 0.00039143 -254.3001544347 -6.98E-03
3 OT DIIS 0.15E+00 4.4 0.00030058 -254.3068267582 -6.67E-03
4 OT DIIS 0.15E+00 4.4 0.00016506 -254.3115618606 -4.74E-03
5 OT DIIS 0.15E+00 4.6 0.00011918 -254.3135067809 -1.94E-03
6 OT DIIS 0.15E+00 4.4 0.00008312 -254.3146278266 -1.12E-03
7 OT DIIS 0.15E+00 4.4 0.00006978 -254.3150821101 -4.54E-04
8 OT DIIS 0.15E+00 4.4 0.00006267 -254.3154476859 -3.66E-04
9 OT DIIS 0.15E+00 4.4 0.00005620 -254.3158818540 -4.34E-04
10 OT DIIS 0.15E+00 4.4 0.00005245 -254.3162705653 -3.89E-04
11 OT DIIS 0.15E+00 4.4 0.00005083 -254.3165538801 -2.83E-04
12 OT DIIS 0.15E+00 4.4 0.00004936 -254.3167851272 -2.31E-04
13 OT DIIS 0.15E+00 4.4 0.00004881 -254.3170356824 -2.51E-04
14 OT DIIS 0.15E+00 4.4 0.00004861 -254.3171650562 -1.29E-04
15 OT DIIS 0.15E+00 4.4 0.00004841 -254.3173237248 -1.59E-04
16 OT DIIS 0.15E+00 4.4 0.00004794 -254.3176209730 -2.97E-04
17 OT DIIS 0.15E+00 4.4 0.00004627 -254.3181587778 -5.38E-04
18 OT DIIS 0.15E+00 4.4 0.00004200 -254.3188799340 -7.21E-04
19 OT DIIS 0.15E+00 4.4 0.00003932 -254.3191840800 -3.04E-04
20 OT DIIS 0.15E+00 4.4 0.00003562 -254.3196579157 -4.74E-04
Leaving inner SCF loop after reaching 20 steps.
Electronic density on regular grids: -257.0000000000 0.0000000000
Core density on regular grids: 256.9999999560 -0.0000000440
Total charge density on r-space grids: -0.0000000440
Total charge density g-space grids: -0.0000000440
Overlap energy of the core charge distribution: 0.00000000042066
Self energy of the core charge distribution: -662.65438295973797
Core Hamiltonian energy: 140.04145925609390
Hartree energy: 346.00831645913104
Exchange-correlation energy: -64.59633128655612
Hartree-Fock Exchange energy: -13.11871938503835
Total energy: -254.31965791568689
outer SCF iter = 2 RMS gradient = 0.36E-04 energy = -254.3196579157
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 9.0 0.00003986 -254.3196501538 7.76E-06
2 OT DIIS 0.15E+00 4.4 0.00003751 -254.3196958610 -4.57E-05
3 OT DIIS 0.15E+00 4.4 0.00003546 -254.3197254330 -2.96E-05
4 OT DIIS 0.15E+00 4.4 0.00003059 -254.3199069815 -1.82E-04
5 OT DIIS 0.15E+00 4.4 0.00002648 -254.3200917142 -1.85E-04
6 OT DIIS 0.15E+00 4.4 0.00002177 -254.3202597119 -1.68E-04
7 OT DIIS 0.15E+00 4.4 0.00001661 -254.3203983201 -1.39E-04
8 OT DIIS 0.15E+00 4.4 0.00001324 -254.3204553314 -5.70E-05
9 OT DIIS 0.15E+00 4.4 0.00000992 -254.3204869907 -3.17E-05
10 OT DIIS 0.15E+00 4.4 0.00000678 -254.3205084752 -2.15E-05
11 OT DIIS 0.15E+00 4.4 0.00000534 -254.3205142412 -5.77E-06
12 OT DIIS 0.15E+00 4.5 0.00000416 -254.3205169533 -2.71E-06
13 OT DIIS 0.15E+00 4.6 0.00000300 -254.3205186752 -1.72E-06
14 OT DIIS 0.15E+00 4.4 0.00000236 -254.3205193539 -6.79E-07
15 OT DIIS 0.15E+00 4.4 0.00000198 -254.3205195923 -2.38E-07
16 OT DIIS 0.15E+00 4.4 0.00000176 -254.3205197500 -1.58E-07
17 OT DIIS 0.15E+00 4.4 0.00000151 -254.3205199413 -1.91E-07
18 OT DIIS 0.15E+00 4.4 0.00000131 -254.3205201403 -1.99E-07
19 OT DIIS 0.15E+00 4.4 0.00000121 -254.3205202626 -1.22E-07
20 OT DIIS 0.15E+00 4.4 0.00000110 -254.3205203848 -1.22E-07
Leaving inner SCF loop after reaching 20 steps.
Electronic density on regular grids: -257.0000000000 0.0000000000
Core density on regular grids: 256.9999999560 -0.0000000440
Total charge density on r-space grids: -0.0000000440
Total charge density g-space grids: -0.0000000440
Overlap energy of the core charge distribution: 0.00000000042066
Self energy of the core charge distribution: -662.65438295973797
Core Hamiltonian energy: 140.04401182019200
Hartree energy: 346.00563349870890
Exchange-correlation energy: -64.59670844731249
Hartree-Fock Exchange energy: -13.11907429703727
Total energy: -254.32052038476627
outer SCF iter = 3 RMS gradient = 0.11E-05 energy = -254.3205203848
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 9.0 0.00000094 -254.3205205813 -1.97E-07
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -257.0000000000 0.0000000000
Core density on regular grids: 256.9999999560 -0.0000000440
Total charge density on r-space grids: -0.0000000440
Total charge density g-space grids: -0.0000000440
Overlap energy of the core charge distribution: 0.00000000042066
Self energy of the core charge distribution: -662.65438295973797
Core Hamiltonian energy: 140.04394294918592
Hartree energy: 346.00569000088507
Exchange-correlation energy: -64.59669882091343
Hartree-Fock Exchange energy: -13.11907175113555
Total energy: -254.32052058129537
outer SCF iter = 4 RMS gradient = 0.94E-06 energy = -254.3205205813
outer SCF loop converged in 4 iterations or 61 steps
Integrated absolute spin density : 1.1286163538
Ideal and single determinant S**2 : 0.750000 0.751728
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 P 1 2.491804 2.491985 0.016211 -0.000181
2 Si 2 2.007735 1.994226 -0.001961 0.013510
3 Si 2 2.007368 1.994066 -0.001434 0.013302
4 Si 2 2.007305 1.994328 -0.001632 0.012977
5 Si 2 2.006210 1.997216 -0.003427 0.008994
6 Si 2 2.006464 1.997376 -0.003841 0.009088
7 Si 2 2.006416 1.997487 -0.003903 0.008929
8 Si 2 2.003472 1.998813 -0.002285 0.004659
9 Si 2 1.997728 1.999698 0.002574 -0.001970
10 Si 2 2.035013 1.948792 0.016195 0.086221
11 Si 2 2.013165 1.990151 -0.003316 0.023014
12 Si 2 2.012474 1.990007 -0.002482 0.022467
13 Si 2 2.005818 1.997066 -0.002884 0.008752
14 Si 2 2.006108 1.997258 -0.003366 0.008849
15 Si 2 2.001343 1.996498 0.002159 0.004845
16 Si 2 2.012715 1.989795 -0.002510 0.022920
17 Si 2 1.997510 1.999595 0.002895 -0.002085
18 Si 2 2.012946 1.990497 -0.003442 0.022449
19 Si 2 2.012451 1.990200 -0.002651 0.022251
20 Si 2 2.033950 1.948769 0.017281 0.085180
21 Si 2 2.006203 1.997287 -0.003491 0.008916
22 Si 2 2.001908 1.997578 0.000514 0.004330
23 Si 2 2.006892 1.997236 -0.004128 0.009656
24 Si 2 2.012826 1.990718 -0.003544 0.022108
25 Si 2 2.007921 1.990491 0.001588 0.017430
26 Si 2 2.007309 1.994056 -0.001365 0.013252
27 Si 2 2.002932 1.998279 -0.001211 0.004653
28 Si 2 2.007813 1.994427 -0.002239 0.013386
29 Si 2 2.006632 1.997501 -0.004133 0.009131
30 Si 2 2.001934 1.997395 0.000671 0.004539
31 Si 2 2.001382 1.997136 0.001482 0.004246
32 Si 2 2.007988 1.994617 -0.002605 0.013371
33 Si 2 1.998108 1.999931 0.001961 -0.001823
34 Si 2 2.013309 1.990357 -0.003666 0.022952
35 Si 2 2.035973 1.948291 0.015736 0.087681
36 Si 2 2.012606 1.990485 -0.003091 0.022120
37 Si 2 2.001153 1.996768 0.002079 0.004385
38 Si 2 2.005694 1.997061 -0.002755 0.008633
39 Si 2 2.006538 1.997625 -0.004163 0.008914
40 Si 2 2.013657 1.990326 -0.003984 0.023331
41 Si 2 2.007257 1.990632 0.002111 0.016624
42 Si 2 2.007052 1.994062 -0.001114 0.012990
43 Si 2 2.007633 1.993800 -0.001432 0.013833
44 Si 2 2.003344 1.998962 -0.002307 0.004382
45 Si 2 2.001818 1.997240 0.000942 0.004578
46 Si 2 2.006440 1.997793 -0.004233 0.008647
47 Si 2 2.001571 1.997022 0.001408 0.004549
48 Si 2 2.008107 1.994520 -0.002626 0.013587
49 Si 2 2.007845 1.991053 0.001102 0.016792
50 Si 2 2.003115 1.998793 -0.001909 0.004322
51 Si 2 2.007905 1.994378 -0.002283 0.013528
52 Si 2 2.007225 1.994143 -0.001368 0.013081
53 Si 2 2.001381 1.997194 0.001425 0.004187
54 Si 2 2.001621 1.997146 0.001233 0.004476
55 Si 2 2.005835 1.997067 -0.002903 0.008768
56 Si 2 2.007952 1.994313 -0.002265 0.013639
57 Si 2 1.999406 1.999906 0.000688 -0.000500
58 Si 2 2.012690 1.990588 -0.003278 0.022102
59 Si 2 2.013121 1.989481 -0.002602 0.023640
60 Si 2 2.012683 1.990778 -0.003462 0.021905
61 Si 2 2.001174 1.996893 0.001933 0.004281
62 Si 2 2.001042 1.996791 0.002168 0.004251
63 Si 2 2.001889 1.997448 0.000663 0.004441
64 Si 2 2.035120 1.948605 0.016275 0.086515
# Total charge and spin 129.000000 128.000000 -0.000000 1.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 P 1 5.000 2.569 2.527 0.042 -0.096
2 Si 2 4.000 2.008 1.996 0.012 -0.005
3 Si 2 4.000 2.008 1.996 0.012 -0.005
4 Si 2 4.000 2.008 1.996 0.012 -0.005
5 Si 2 4.000 2.008 1.993 0.014 -0.001
6 Si 2 4.000 2.007 1.993 0.014 -0.001
7 Si 2 4.000 2.007 1.993 0.014 -0.001
8 Si 2 4.000 2.003 1.998 0.004 -0.001
9 Si 2 4.000 2.002 2.000 0.002 -0.002
10 Si 2 4.000 2.003 1.943 0.060 0.054
11 Si 2 4.000 2.011 1.991 0.020 -0.003
12 Si 2 4.000 2.011 1.992 0.020 -0.003
13 Si 2 4.000 2.007 1.993 0.014 -0.001
14 Si 2 4.000 2.007 1.993 0.014 -0.001
15 Si 2 4.000 2.004 1.997 0.008 -0.001
16 Si 2 4.000 2.011 1.992 0.019 -0.003
17 Si 2 4.000 2.002 2.000 0.001 -0.002
18 Si 2 4.000 2.011 1.992 0.019 -0.003
19 Si 2 4.000 2.011 1.992 0.019 -0.002
20 Si 2 4.000 2.003 1.943 0.060 0.054
21 Si 2 4.000 2.007 1.993 0.014 -0.001
22 Si 2 4.000 2.004 1.997 0.007 -0.001
23 Si 2 4.000 2.008 1.993 0.014 -0.001
24 Si 2 4.000 2.011 1.992 0.019 -0.002
25 Si 2 4.000 2.010 1.990 0.020 -0.000
26 Si 2 4.000 2.008 1.996 0.012 -0.005
27 Si 2 4.000 2.003 1.998 0.004 -0.001
28 Si 2 4.000 2.008 1.996 0.012 -0.005
29 Si 2 4.000 2.008 1.993 0.014 -0.001
30 Si 2 4.000 2.004 1.997 0.008 -0.001
31 Si 2 4.000 2.004 1.997 0.007 -0.001
32 Si 2 4.000 2.008 1.996 0.012 -0.005
33 Si 2 4.000 2.002 2.000 0.001 -0.002
34 Si 2 4.000 2.011 1.992 0.020 -0.003
35 Si 2 4.000 2.003 1.943 0.061 0.054
36 Si 2 4.000 2.011 1.992 0.019 -0.002
37 Si 2 4.000 2.004 1.997 0.008 -0.001
38 Si 2 4.000 2.007 1.994 0.014 -0.001
39 Si 2 4.000 2.007 1.993 0.014 -0.001
40 Si 2 4.000 2.011 1.991 0.020 -0.003
41 Si 2 4.000 2.010 1.990 0.020 -0.000
42 Si 2 4.000 2.008 1.996 0.012 -0.005
43 Si 2 4.000 2.008 1.996 0.012 -0.005
44 Si 2 4.000 2.003 1.999 0.004 -0.001
45 Si 2 4.000 2.004 1.997 0.008 -0.001
46 Si 2 4.000 2.007 1.994 0.014 -0.001
47 Si 2 4.000 2.004 1.997 0.008 -0.001
48 Si 2 4.000 2.008 1.996 0.012 -0.005
49 Si 2 4.000 2.010 1.990 0.020 -0.000
50 Si 2 4.000 2.003 1.999 0.004 -0.001
51 Si 2 4.000 2.008 1.996 0.012 -0.005
52 Si 2 4.000 2.008 1.996 0.012 -0.005
53 Si 2 4.000 2.004 1.997 0.007 -0.001
54 Si 2 4.000 2.004 1.997 0.008 -0.001
55 Si 2 4.000 2.007 1.993 0.014 -0.001
56 Si 2 4.000 2.008 1.996 0.012 -0.005
57 Si 2 4.000 2.001 2.000 0.001 -0.001
58 Si 2 4.000 2.011 1.992 0.019 -0.002
59 Si 2 4.000 2.011 1.991 0.020 -0.003
60 Si 2 4.000 2.011 1.992 0.019 -0.002
61 Si 2 4.000 2.004 1.997 0.007 -0.001
62 Si 2 4.000 2.004 1.997 0.007 -0.001
63 Si 2 4.000 2.004 1.997 0.008 -0.001
64 Si 2 4.000 2.003 1.943 0.061 0.054
Total Charge -0.000
!-----------------------------------------------------------------------------!
Calculation of EPR hyperfine coupling tensors
-------------------------------------------------------------------------------
1 P 31 17.2514409015 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0675289551 0.0371280937 0.0296323681
A_ani [Mhz] 0.0371280937 -0.0310981093 -0.0548127124
0.0296323681 -0.0548127124 -0.0364308458
2 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0132201452 -0.1327771834 0.0941686599
A_ani [Mhz] -0.1327771834 0.0162711972 0.0926332403
0.0941686599 0.0926332403 -0.0294913424
3 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.0290601546 0.0946425830 0.0967693499
A_ani [Mhz] 0.0946425830 0.0121167341 -0.1257205147
0.0967693499 -0.1257205147 0.0169434205
4 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0097869998 0.0936911620 -0.1256210161
A_ani [Mhz] 0.0936911620 -0.0287982344 0.0879138074
-0.1256210161 0.0879138074 0.0190112346
5 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.1350819342 0.0034662088 -0.0053538303
A_ani [Mhz] 0.0034662088 0.0666137422 -0.1511013326
-0.0053538303 -0.1511013326 0.0684681920
6 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0502391123 0.0034484742 -0.1509536244
A_ani [Mhz] 0.0034484742 -0.1147080256 0.0038998157
-0.1509536244 0.0038998157 0.0644689133
7 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0505400834 -0.1583979142 0.0007335077
A_ani [Mhz] -0.1583979142 0.0657106919 0.0016055882
0.0007335077 0.0016055882 -0.1162507753
8 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.0019623384 -0.0260028967 -0.0196145719
A_ani [Mhz] -0.0260028967 -0.0017546894 -0.0231419612
-0.0196145719 -0.0231419612 0.0037170278
9 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0229892912 0.0071684837 0.0027768623
A_ani [Mhz] 0.0071684837 0.0367644830 0.0038898022
0.0027768623 0.0038898022 -0.0597537742
10 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.0023585738 -0.4262876128 0.4184407774
A_ani [Mhz] -0.4262876128 0.0007970963 0.4083538568
0.4184407774 0.4083538568 0.0015614774
11 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0108083689 0.0925420938 0.0025858921
A_ani [Mhz] 0.0925420938 -0.0228565185 -0.0839022981
0.0025858921 -0.0839022981 0.0120481496
12 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.0228895647 0.0930179223 -0.0854643936
A_ani [Mhz] 0.0930179223 0.0075505897 0.0047130100
-0.0854643936 0.0047130100 0.0153389750
13 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.1251507213 -0.0005524500 -0.0056284296
A_ani [Mhz] -0.0005524500 0.0624436059 0.1476940442
-0.0056284296 0.1476940442 0.0627071155
14 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0544052228 0.0004648442 0.1490144526
A_ani [Mhz] 0.0004648442 -0.1232044997 -0.0065275028
0.1490144526 -0.0065275028 0.0687992769
15 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0224778465 0.0527644961 0.0121984957
A_ani [Mhz] 0.0527644961 0.0353303660 0.0142566486
0.0121984957 0.0142566486 -0.0578082126
16 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0113677328 0.0000883749 -0.0809431194
A_ani [Mhz] 0.0000883749 0.0067883676 -0.0799002392
-0.0809431194 -0.0799002392 -0.0181561003
17 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0269585101 -0.0004243890 0.0089722512
A_ani [Mhz] -0.0004243890 -0.0573357747 0.0049030549
0.0089722512 0.0049030549 0.0303772646
18 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.0276852250 -0.0984502934 0.0919646561
A_ani [Mhz] -0.0984502934 0.0147136633 0.0101123612
0.0919646561 0.0101123612 0.0129715617
19 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0158451813 0.0015377877 0.0907451723
A_ani [Mhz] 0.0015377877 0.0104079900 -0.0738225696
0.0907451723 -0.0738225696 -0.0262531713
20 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0028573716 0.4133015748 -0.4204872408
A_ani [Mhz] 0.4133015748 -0.0019607614 0.4062649425
-0.4204872408 0.4062649425 -0.0008966102
21 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.1236950668 -0.0040973129 0.0068331034
A_ani [Mhz] -0.0040973129 0.0603902483 0.1426524479
0.0068331034 0.1426524479 0.0633048186
22 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0222960705 0.0079303394 0.0502585887
A_ani [Mhz] 0.0079303394 -0.0532102920 0.0217769101
0.0502585887 0.0217769101 0.0309142214
23 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0571187385 0.1540032209 -0.0075067331
A_ani [Mhz] 0.1540032209 0.0641484894 -0.0007698326
-0.0075067331 -0.0007698326 -0.1212672279
24 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0094413405 -0.0903672338 0.0000398358
A_ani [Mhz] -0.0903672338 -0.0216662747 -0.0846630309
0.0000398358 -0.0846630309 0.0122249342
25 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.1484823645 0.0053601421 0.0030461957
A_ani [Mhz] 0.0053601421 0.0708507681 0.0102829521
0.0030461957 0.0102829521 0.0776315964
26 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0138315198 -0.0934889523 0.1257543711
A_ani [Mhz] -0.0934889523 -0.0322662890 0.0896660443
0.1257543711 0.0896660443 0.0184347691
27 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0004235058 0.0283337034 0.0156441190
A_ani [Mhz] 0.0283337034 0.0000811310 -0.0293059609
0.0156441190 -0.0293059609 -0.0005046368
28 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0178677975 0.1260274910 -0.0969068988
A_ani [Mhz] 0.1260274910 0.0147574879 0.0876835640
-0.0969068988 0.0876835640 -0.0326252854
29 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.1367953170 0.0003742350 0.0064268303
A_ani [Mhz] 0.0003742350 0.0652402264 -0.1492745295
0.0064268303 -0.1492745295 0.0715550906
30 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0179901398 -0.0046786355 -0.0621926226
A_ani [Mhz] -0.0046786355 -0.0497549594 0.0100770706
-0.0621926226 0.0100770706 0.0317648196
31 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0186042150 -0.0499047394 -0.0132598556
A_ani [Mhz] -0.0499047394 0.0322852999 0.0140335219
-0.0132598556 0.0140335219 -0.0508895148
32 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.0332948211 -0.0911886377 -0.0896689396
A_ani [Mhz] -0.0911886377 0.0167791987 -0.1237711691
-0.0896689396 -0.1237711691 0.0165156225
33 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.0646810474 0.0002909433 -0.0009762937
A_ani [Mhz] 0.0002909433 0.0310403795 0.0047833061
-0.0009762937 0.0047833061 0.0336406679
34 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0127232665 -0.0976195429 0.0118843870
A_ani [Mhz] -0.0976195429 -0.0268405724 0.0837290390
0.0118843870 0.0837290390 0.0141173059
35 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.0135799468 0.4223041442 0.4213842300
A_ani [Mhz] 0.4223041442 0.0076974733 -0.3936460953
0.4213842300 -0.3936460953 0.0058824735
36 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0142183607 0.0101620472 -0.0852135985
A_ani [Mhz] 0.0101620472 0.0136921726 0.0834143612
-0.0852135985 0.0834143612 -0.0279105334
37 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.0528069612 0.0065006136 0.0137951576
A_ani [Mhz] 0.0065006136 0.0272564137 0.0573433273
0.0137951576 0.0573433273 0.0255505475
38 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0497217527 -0.0018751242 0.1485355743
A_ani [Mhz] -0.0018751242 -0.1174822232 0.0058739936
0.1485355743 0.0058739936 0.0677604706
39 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0483632245 0.1552392412 0.0022138557
A_ani [Mhz] 0.1552392412 0.0679832944 -0.0029326896
0.0022138557 -0.0029326896 -0.1163465190
40 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.0254795684 -0.0898534853 -0.0799806654
A_ani [Mhz] -0.0898534853 0.0128771518 0.0111448004
-0.0799806654 0.0111448004 0.0126024166
41 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0581812910 -0.0066230611 0.0021624903
A_ani [Mhz] -0.0066230611 -0.1325096876 0.0209818458
0.0021624903 0.0209818458 0.0743283966
42 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.0345039899 -0.1005126985 0.0957220635
A_ani [Mhz] -0.1005126985 0.0152131911 0.1202497715
0.0957220635 0.1202497715 0.0192907988
43 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0201186442 0.1335709336 0.0891274260
A_ani [Mhz] 0.1335709336 0.0123201392 -0.0936195541
0.0891274260 -0.0936195541 -0.0324387834
44 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0030976601 0.0232100294 -0.0235403136
A_ani [Mhz] 0.0232100294 0.0015521206 0.0138820755
-0.0235403136 0.0138820755 -0.0046497807
45 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.0596455147 -0.0106554559 0.0137893188
A_ani [Mhz] -0.0106554559 0.0289119825 -0.0542933953
0.0137893188 -0.0542933953 0.0307335322
46 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0498746411 0.0045360830 -0.1547626480
A_ani [Mhz] 0.0045360830 -0.1127319479 0.0005681781
-0.1547626480 0.0005681781 0.0628573068
47 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0166257192 -0.0555869105 0.0173885111
A_ani [Mhz] -0.0555869105 0.0332468763 -0.0068065497
0.0173885111 -0.0068065497 -0.0498725954
48 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0151441059 -0.0901792911 -0.1261192924
A_ani [Mhz] -0.0901792911 -0.0324312466 -0.0864649165
-0.1261192924 -0.0864649165 0.0172871406
49 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0687034110 0.0037379629 0.0082316722
A_ani [Mhz] 0.0037379629 0.0664857841 0.0167334869
0.0082316722 0.0167334869 -0.1351891951
50 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.0006709007 -0.0273149168 0.0225511818
A_ani [Mhz] -0.0273149168 -0.0033402569 0.0134390345
0.0225511818 0.0134390345 0.0040111576
51 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0198084898 0.0950461738 0.1307588764
A_ani [Mhz] 0.0950461738 -0.0320310374 -0.0961801408
0.1307588764 -0.0961801408 0.0122225476
52 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.0371479788 0.0945231614 -0.1010392540
A_ani [Mhz] 0.0945231614 0.0207896254 0.1267160037
-0.1010392540 0.1267160037 0.0163583534
53 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.0607995021 0.0067698800 -0.0136692042
A_ani [Mhz] 0.0067698800 0.0297978432 -0.0553053748
-0.0136692042 -0.0553053748 0.0310016589
54 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0204938959 0.0149018803 -0.0545028430
A_ani [Mhz] 0.0149018803 -0.0573496223 -0.0123385067
-0.0545028430 -0.0123385067 0.0368557265
55 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0496173536 -0.1554146778 0.0026575323
A_ani [Mhz] -0.1554146778 0.0641418709 -0.0000115753
0.0026575323 -0.0000115753 -0.1137592245
56 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0180609980 -0.1292233958 -0.0925511505
A_ani [Mhz] -0.1292233958 0.0152662135 -0.0903937077
-0.0925511505 -0.0903937077 -0.0333272114
57 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0001568407 -0.0000427712 0.0088476866
A_ani [Mhz] -0.0000427712 0.0020294030 -0.0062922756
0.0088476866 -0.0062922756 -0.0021862437
58 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0085775077 -0.0101623837 0.0902126118
A_ani [Mhz] -0.0101623837 0.0115874213 0.0824267190
0.0902126118 0.0824267190 -0.0201649290
59 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.0303500091 0.0849986188 0.0903291939
A_ani [Mhz] 0.0849986188 0.0182937336 0.0043329374
0.0903291939 0.0043329374 0.0120562755
60 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0118684868 0.0853557764 -0.0074236794
A_ani [Mhz] 0.0853557764 -0.0289521847 0.0908596263
-0.0074236794 0.0908596263 0.0170836978
61 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.0534119537 -0.0103565141 -0.0144521938
A_ani [Mhz] -0.0103565141 0.0275699737 0.0506434553
-0.0144521938 0.0506434553 0.0258419799
62 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0181060320 -0.0213955325 0.0513512398
A_ani [Mhz] -0.0213955325 -0.0497854345 -0.0175152752
0.0513512398 -0.0175152752 0.0316794025
63 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0164817078 0.0466187992 -0.0155362775
A_ani [Mhz] 0.0466187992 0.0353955085 -0.0156184246
-0.0155362775 -0.0156184246 -0.0518772163
64 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.0114951951 -0.4200605915 -0.4177427319
A_ani [Mhz] -0.4200605915 0.0075437408 -0.4014597755
-0.4177427319 -0.4014597755 0.0039514543
HFX_MEM_INFO| Number of cart. primitive DERIV's calculated: 678281369712
HFX_MEM_INFO| Number of sph. DERIV's calculated: 16684731912
HFX_MEM_INFO| Number of sph. DERIV's stored in-core: 0
HFX_MEM_INFO| Number of sph. DERIV's calculated on the fly: 16684731912
HFX_MEM_INFO| Total memory consumption DERIV's RAM [MiB]: 0
HFX_MEM_INFO| Whereof max-vals [MiB]: 1
HFX_MEM_INFO| Total compression factor DERIV's RAM: 0.00
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -254.320520608803406
-------- Informations at step = 0 ------------
Optimization Method = BFGS
Total Energy = -254.3205206088
Internal Pressure [bar] = 7026.5473859490
Used time = 404.480
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 1
--------------------------
CELL| Volume [angstrom^3]: 1283.332
CELL| Vector a [angstrom]: 10.867 0.000 0.000 |a| = 10.867
CELL| Vector b [angstrom]: -0.000 10.867 0.000 |b| = 10.867
CELL| Vector c [angstrom]: 0.000 0.000 10.867 |c| = 10.867
CELL| Angle (b,c), alpha [degree]: 90.000
CELL| Angle (a,c), beta [degree]: 90.000
CELL| Angle (a,b), gamma [degree]: 90.001
CELL| Numerically orthorhombic: NO
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 71076 cutoff [a.u.] 175.00
count for grid 2: 204668 cutoff [a.u.] 58.33
count for grid 3: 166714 cutoff [a.u.] 19.44
count for grid 4: 75284 cutoff [a.u.] 6.48
total gridlevel count : 517742
PW_GRID| Information for grid number 5
PW_GRID| Grid distributed over 48 processors
PW_GRID| Real space group dimensions 48 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 175.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -62 62 Points: 125
PW_GRID| Bounds 2 -62 62 Points: 125
PW_GRID| Bounds 3 -62 62 Points: 125
PW_GRID| Volume element (a.u.^3) 0.4434E-02 Volume (a.u.^3) 8660.3542
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 40690.1 40750 40625
PW_GRID| G-Rays 325.5 326 325
PW_GRID| Real Space Points 40690.1 46875 31250
PW_GRID| Information for grid number 6
PW_GRID| Number of the reference grid 5
PW_GRID| Grid distributed over 48 processors
PW_GRID| Real space group dimensions 48 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 58.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -36 35 Points: 72
PW_GRID| Bounds 2 -36 35 Points: 72
PW_GRID| Bounds 3 -36 35 Points: 72
PW_GRID| Volume element (a.u.^3) 0.2320E-01 Volume (a.u.^3) 8660.3542
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 7776.0 7920 7704
PW_GRID| G-Rays 108.0 110 107
PW_GRID| Real Space Points 7776.0 10368 5184
PW_GRID| Information for grid number 7
PW_GRID| Number of the reference grid 5
PW_GRID| Grid distributed over 48 processors
PW_GRID| Real space group dimensions 6 8
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 19.4
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -22 22 Points: 45
PW_GRID| Bounds 2 -22 22 Points: 45
PW_GRID| Bounds 3 -22 22 Points: 45
PW_GRID| Volume element (a.u.^3) 0.9504E-01 Volume (a.u.^3) 8660.3542
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 1898.4 2115 1710
PW_GRID| G-Rays 42.2 47 38
PW_GRID| Real Space Points 1898.4 2160 1575
PW_GRID| Information for grid number 8
PW_GRID| Number of the reference grid 5
PW_GRID| Grid distributed over 48 processors
PW_GRID| Real space group dimensions 6 8
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 6.5
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -12 11 Points: 24
PW_GRID| Bounds 2 -12 11 Points: 24
PW_GRID| Bounds 3 -12 11 Points: 24
PW_GRID| Volume element (a.u.^3) 0.6265 Volume (a.u.^3) 8660.3542
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 288.0 336 264
PW_GRID| G-Rays 12.0 14 11
PW_GRID| Real Space Points 288.0 288 288
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 5
RS_GRID| Bounds 1 -62 62 Points: 125
RS_GRID| Bounds 2 -62 62 Points: 125
RS_GRID| Bounds 3 -62 62 Points: 125
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 26
RS_GRID| Real space distribution over 8 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 26
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 72.8 73 72
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 67.6 68 67
RS_GRID| Information for grid number 6
RS_GRID| Bounds 1 -36 35 Points: 72
RS_GRID| Bounds 2 -36 35 Points: 72
RS_GRID| Bounds 3 -36 35 Points: 72
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 7
RS_GRID| Bounds 1 -22 22 Points: 45
RS_GRID| Bounds 2 -22 22 Points: 45
RS_GRID| Bounds 3 -22 22 Points: 45
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 8
RS_GRID| Bounds 1 -12 11 Points: 24
RS_GRID| Bounds 2 -12 11 Points: 24
RS_GRID| Bounds 3 -12 11 Points: 24
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
Spin 1
Number of electrons: 129
Number of occupied orbitals: 129
Number of molecular orbitals: 129
Spin 2
Number of electrons: 128
Number of occupied orbitals: 128
Number of molecular orbitals: 128
Number of orbital functions: 832
Number of independent orbital functions: 832
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 0
B(1) = 1.000000
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 0
B(1) = 1.000000
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 438
HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 247013001241
HFX_MEM_INFO| Number of sph. ERI's calculated: 6353942183
HFX_MEM_INFO| Number of sph. ERI's stored in-core: 4568766767
HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0
HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0
HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 3979
HFX_MEM_INFO| Whereof max-vals [MiB]: 232
HFX_MEM_INFO| Total compression factor ERI's RAM: 8.76
HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0
HFX_MEM_INFO| Total compression factor ERI's disk: 0.00
HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 8
HFX_MEM_INFO| Size of buffers [MiB]: 1
HFX_MEM_INFO| Number of periodic image cells considered: 117
HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 447
1 OT DIIS 0.15E+00 60.6 0.00012087 -254.3189188502 -2.54E+02
2 OT DIIS 0.15E+00 5.3 0.00008369 -254.3193133802 -3.95E-04
3 OT DIIS 0.15E+00 5.3 0.00002751 -254.3196725701 -3.59E-04
4 OT DIIS 0.15E+00 5.3 0.00001205 -254.3196871426 -1.46E-05
5 OT DIIS 0.15E+00 5.3 0.00000940 -254.3196919903 -4.85E-06
6 OT DIIS 0.15E+00 5.3 0.00000643 -254.3196981671 -6.18E-06
7 OT DIIS 0.15E+00 5.3 0.00000356 -254.3197026724 -4.51E-06
8 OT DIIS 0.15E+00 5.3 0.00000238 -254.3197038602 -1.19E-06
9 OT DIIS 0.15E+00 5.3 0.00000197 -254.3197042627 -4.03E-07
10 OT DIIS 0.15E+00 5.3 0.00000165 -254.3197044825 -2.20E-07
11 OT DIIS 0.15E+00 5.3 0.00000143 -254.3197047348 -2.52E-07
12 OT DIIS 0.15E+00 5.3 0.00000120 -254.3197050301 -2.95E-07
13 OT DIIS 0.15E+00 5.5 0.00000101 -254.3197052363 -2.06E-07
14 OT DIIS 0.15E+00 5.3 0.00000080 -254.3197054131 -1.77E-07
*** SCF run converged in 14 steps ***
Electronic density on regular grids: -256.9999999998 0.0000000002
Core density on regular grids: 256.9999999562 -0.0000000438
Total charge density on r-space grids: -0.0000000437
Total charge density g-space grids: -0.0000000437
Overlap energy of the core charge distribution: 0.00000000041022
Self energy of the core charge distribution: -662.65438295973797
Core Hamiltonian energy: 139.96973184590297
Hartree energy: 346.05144949521110
Exchange-correlation energy: -64.57597935871398
Hartree-Fock Exchange energy: -13.11052443618242
Total energy: -254.31970541311011
outer SCF iter = 1 RMS gradient = 0.80E-06 energy = -254.3197054131
outer SCF loop converged in 1 iterations or 14 steps
Integrated absolute spin density : 1.1337168829
Ideal and single determinant S**2 : 0.750000 0.751671
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 P 1 2.491941 2.493423 0.014635 -0.001482
2 Si 2 2.008082 1.993585 -0.001668 0.014497
3 Si 2 2.008080 1.993718 -0.001797 0.014362
4 Si 2 2.008247 1.993705 -0.001952 0.014542
5 Si 2 2.006102 1.997284 -0.003386 0.008818
6 Si 2 2.006001 1.997221 -0.003222 0.008780
7 Si 2 2.006033 1.997301 -0.003334 0.008732
8 Si 2 2.002579 1.998170 -0.000749 0.004408
9 Si 2 1.998838 1.999510 0.001652 -0.000673
10 Si 2 2.036657 1.947706 0.015637 0.088951
11 Si 2 2.012173 1.990762 -0.002935 0.021411
12 Si 2 2.012204 1.990700 -0.002904 0.021503
13 Si 2 2.005925 1.997207 -0.003133 0.008718
14 Si 2 2.006098 1.997372 -0.003470 0.008726
15 Si 2 2.001473 1.997482 0.001045 0.003990
16 Si 2 2.012151 1.990742 -0.002893 0.021408
17 Si 2 1.998751 1.999481 0.001767 -0.000730
18 Si 2 2.012272 1.990758 -0.003030 0.021514
19 Si 2 2.012084 1.990700 -0.002784 0.021383
20 Si 2 2.036685 1.947599 0.015716 0.089086
21 Si 2 2.005951 1.997291 -0.003242 0.008661
22 Si 2 2.001331 1.997375 0.001294 0.003955
23 Si 2 2.005933 1.997221 -0.003154 0.008711
24 Si 2 2.012227 1.990796 -0.003023 0.021431
25 Si 2 2.006826 1.991821 0.001352 0.015005
26 Si 2 2.008125 1.993626 -0.001750 0.014499
27 Si 2 2.002672 1.998214 -0.000887 0.004458
28 Si 2 2.008057 1.993583 -0.001640 0.014475
29 Si 2 2.006033 1.997255 -0.003288 0.008778
30 Si 2 2.001528 1.997535 0.000937 0.003992
31 Si 2 2.001309 1.997407 0.001285 0.003902
32 Si 2 2.008125 1.993712 -0.001836 0.014413
33 Si 2 1.998695 1.999472 0.001832 -0.000777
34 Si 2 2.012157 1.990835 -0.002992 0.021321
35 Si 2 2.036768 1.947448 0.015784 0.089320
36 Si 2 2.012155 1.990727 -0.002882 0.021427
37 Si 2 2.001464 1.997460 0.001076 0.004005
38 Si 2 2.005973 1.997295 -0.003268 0.008679
39 Si 2 2.006053 1.997309 -0.003361 0.008744
40 Si 2 2.012289 1.990690 -0.002980 0.021599
41 Si 2 2.006818 1.991849 0.001334 0.014969
42 Si 2 2.008095 1.993637 -0.001732 0.014457
43 Si 2 2.008105 1.993667 -0.001772 0.014437
44 Si 2 2.002777 1.998285 -0.001061 0.004492
45 Si 2 2.001417 1.997442 0.001141 0.003974
46 Si 2 2.005969 1.997251 -0.003220 0.008718
47 Si 2 2.001363 1.997466 0.001170 0.003897
48 Si 2 2.008150 1.993656 -0.001806 0.014495
49 Si 2 2.006980 1.991997 0.001022 0.014983
50 Si 2 2.002737 1.998235 -0.000972 0.004502
51 Si 2 2.008163 1.993612 -0.001775 0.014551
52 Si 2 2.008281 1.993771 -0.002052 0.014510
53 Si 2 2.001383 1.997454 0.001163 0.003929
54 Si 2 2.001406 1.997509 0.001085 0.003896
55 Si 2 2.005943 1.997295 -0.003238 0.008648
56 Si 2 2.008192 1.993692 -0.001884 0.014500
57 Si 2 2.000553 1.999667 -0.000221 0.000886
58 Si 2 2.012062 1.990718 -0.002780 0.021344
59 Si 2 2.012357 1.990739 -0.003096 0.021618
60 Si 2 2.012308 1.990827 -0.003135 0.021482
61 Si 2 2.001448 1.997523 0.001028 0.003925
62 Si 2 2.001348 1.997395 0.001257 0.003953
63 Si 2 2.001305 1.997399 0.001297 0.003906
64 Si 2 2.036794 1.947412 0.015794 0.089383
# Total charge and spin 129.000000 128.000000 -0.000000 1.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 P 1 5.000 2.570 2.528 0.042 -0.098
2 Si 2 4.000 2.009 1.996 0.013 -0.005
3 Si 2 4.000 2.009 1.996 0.013 -0.005
4 Si 2 4.000 2.009 1.996 0.013 -0.005
5 Si 2 4.000 2.007 1.993 0.014 -0.001
6 Si 2 4.000 2.007 1.993 0.014 -0.001
7 Si 2 4.000 2.007 1.993 0.014 -0.001
8 Si 2 4.000 2.003 1.998 0.004 -0.001
9 Si 2 4.000 2.002 2.000 0.002 -0.003
10 Si 2 4.000 2.004 1.942 0.062 0.054
11 Si 2 4.000 2.010 1.992 0.018 -0.002
12 Si 2 4.000 2.010 1.992 0.018 -0.002
13 Si 2 4.000 2.007 1.993 0.014 -0.001
14 Si 2 4.000 2.007 1.993 0.014 -0.001
15 Si 2 4.000 2.004 1.997 0.007 -0.001
16 Si 2 4.000 2.010 1.992 0.018 -0.002
17 Si 2 4.000 2.002 2.000 0.002 -0.003
18 Si 2 4.000 2.010 1.992 0.018 -0.002
19 Si 2 4.000 2.010 1.992 0.018 -0.002
20 Si 2 4.000 2.004 1.942 0.062 0.054
21 Si 2 4.000 2.007 1.993 0.014 -0.001
22 Si 2 4.000 2.004 1.997 0.007 -0.001
23 Si 2 4.000 2.007 1.993 0.014 -0.001
24 Si 2 4.000 2.010 1.992 0.018 -0.002
25 Si 2 4.000 2.009 1.991 0.018 -0.001
26 Si 2 4.000 2.009 1.996 0.013 -0.005
27 Si 2 4.000 2.003 1.998 0.004 -0.001
28 Si 2 4.000 2.009 1.996 0.013 -0.005
29 Si 2 4.000 2.007 1.993 0.014 -0.001
30 Si 2 4.000 2.004 1.997 0.007 -0.001
31 Si 2 4.000 2.004 1.997 0.007 -0.001
32 Si 2 4.000 2.009 1.996 0.013 -0.005
33 Si 2 4.000 2.002 2.000 0.002 -0.003
34 Si 2 4.000 2.010 1.992 0.018 -0.002
35 Si 2 4.000 2.004 1.942 0.062 0.054
36 Si 2 4.000 2.010 1.992 0.018 -0.002
37 Si 2 4.000 2.004 1.997 0.007 -0.001
38 Si 2 4.000 2.007 1.993 0.014 -0.001
39 Si 2 4.000 2.007 1.993 0.014 -0.001
40 Si 2 4.000 2.010 1.992 0.018 -0.002
41 Si 2 4.000 2.009 1.991 0.018 -0.001
42 Si 2 4.000 2.009 1.996 0.013 -0.005
43 Si 2 4.000 2.009 1.996 0.013 -0.005
44 Si 2 4.000 2.003 1.998 0.004 -0.001
45 Si 2 4.000 2.004 1.997 0.007 -0.001
46 Si 2 4.000 2.007 1.993 0.014 -0.001
47 Si 2 4.000 2.004 1.997 0.007 -0.001
48 Si 2 4.000 2.009 1.996 0.013 -0.005
49 Si 2 4.000 2.009 1.991 0.018 -0.001
50 Si 2 4.000 2.003 1.998 0.004 -0.001
51 Si 2 4.000 2.009 1.996 0.013 -0.005
52 Si 2 4.000 2.009 1.996 0.013 -0.005
53 Si 2 4.000 2.004 1.997 0.007 -0.001
54 Si 2 4.000 2.004 1.997 0.007 -0.001
55 Si 2 4.000 2.007 1.993 0.014 -0.001
56 Si 2 4.000 2.009 1.996 0.013 -0.005
57 Si 2 4.000 2.001 2.000 0.002 -0.001
58 Si 2 4.000 2.010 1.992 0.018 -0.002
59 Si 2 4.000 2.010 1.992 0.018 -0.002
60 Si 2 4.000 2.010 1.992 0.018 -0.002
61 Si 2 4.000 2.004 1.997 0.007 -0.001
62 Si 2 4.000 2.004 1.997 0.007 -0.001
63 Si 2 4.000 2.004 1.997 0.007 -0.001
64 Si 2 4.000 2.004 1.942 0.062 0.054
Total Charge -0.000
!-----------------------------------------------------------------------------!
Calculation of EPR hyperfine coupling tensors
-------------------------------------------------------------------------------
1 P 31 17.2514409015 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0142507872 -0.0015207854 -0.0083181339
A_ani [Mhz] -0.0015207854 -0.0038474664 -0.0080282552
-0.0083181339 -0.0080282552 -0.0104033207
2 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0180708429 -0.1374609791 0.0980313129
A_ani [Mhz] -0.1374609791 0.0186158498 0.0972763829
0.0980313129 0.0972763829 -0.0366866927
3 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.0377830368 0.0968027132 0.0973033339
A_ani [Mhz] 0.0968027132 0.0188760444 -0.1360703679
0.0973033339 -0.1360703679 0.0189069924
4 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0175314963 0.0978212138 -0.1372827096
A_ani [Mhz] 0.0978212138 -0.0363634163 0.0967593103
-0.1372827096 0.0967593103 0.0188319200
5 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.1282608666 -0.0038509849 -0.0036441129
A_ani [Mhz] -0.0038509849 0.0642260412 -0.1415510463
-0.0036441129 -0.1415510463 0.0640348254
6 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0600457281 -0.0025382016 -0.1422644945
A_ani [Mhz] -0.0025382016 -0.1243334061 -0.0036048447
-0.1422644945 -0.0036048447 0.0642876779
7 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0598869129 -0.1414479575 -0.0025348466
A_ani [Mhz] -0.1414479575 0.0631108654 -0.0032674907
-0.0025348466 -0.0032674907 -0.1229977783
8 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.0002644499 -0.0197565904 -0.0194121997
A_ani [Mhz] -0.0197565904 0.0000251112 -0.0189760847
-0.0194121997 -0.0189760847 0.0002393387
9 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0306958220 0.0002607500 0.0010497043
A_ani [Mhz] 0.0002607500 0.0327302397 0.0008567904
0.0010497043 0.0008567904 -0.0634260616
10 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.0016849548 -0.4355933625 0.4354405683
A_ani [Mhz] -0.4355933625 0.0013285427 0.4310180866
0.4354405683 0.4310180866 0.0003564121
11 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0129382017 0.0814239690 -0.0041902147
A_ani [Mhz] 0.0814239690 -0.0273137456 -0.0785524173
-0.0041902147 -0.0785524173 0.0143755439
12 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.0273897205 0.0808002424 -0.0803914973
A_ani [Mhz] 0.0808002424 0.0128583747 -0.0060041846
-0.0803914973 -0.0060041846 0.0145313458
13 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.1275348845 0.0038581798 -0.0040064989
A_ani [Mhz] 0.0038581798 0.0640294166 0.1392827947
-0.0040064989 0.1392827947 0.0635054680
14 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0603710941 0.0020408863 0.1411256278
A_ani [Mhz] 0.0020408863 -0.1236823413 -0.0033280661
0.1411256278 -0.0033280661 0.0633112472
15 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0242416346 0.0308821616 0.0183080296
A_ani [Mhz] 0.0308821616 0.0276468855 0.0195662648
0.0183080296 0.0195662648 -0.0518885201
16 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0136236761 0.0043933274 -0.0809561657
A_ani [Mhz] 0.0043933274 0.0139112879 -0.0790602374
-0.0809561657 -0.0790602374 -0.0275349640
17 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0309632066 -0.0007904628 0.0013258485
A_ani [Mhz] -0.0007904628 -0.0636910970 0.0014259568
0.0013258485 0.0014259568 0.0327278904
18 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.0273057586 -0.0814415325 0.0805184853
A_ani [Mhz] -0.0814415325 0.0137957429 -0.0047764450
0.0805184853 -0.0047764450 0.0135100157
19 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0133827616 -0.0031697335 0.0805624400
A_ani [Mhz] -0.0031697335 0.0140370794 -0.0794371942
0.0805624400 -0.0794371942 -0.0274198410
20 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.0009143351 0.4357632650 -0.4348937681
A_ani [Mhz] 0.4357632650 -0.0003940172 0.4302144217
-0.4348937681 0.4302144217 0.0013083523
21 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.1278574780 -0.0047313289 0.0040652746
A_ani [Mhz] -0.0047313289 0.0634101444 0.1387773171
0.0040652746 0.1387773171 0.0644473336
22 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0243392309 0.0188091800 0.0300547132
A_ani [Mhz] 0.0188091800 -0.0524544028 0.0193574639
0.0300547132 0.0193574639 0.0281151719
23 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0599414537 0.1411694281 0.0025539974
A_ani [Mhz] 0.1411694281 0.0636798103 -0.0036066831
0.0025539974 -0.0036066831 -0.1236212640
24 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0138495965 -0.0812026495 0.0044173208
A_ani [Mhz] -0.0812026495 -0.0279210525 -0.0790611640
0.0044173208 -0.0790611640 0.0140714560
25 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.1610799206 -0.0006709148 0.0013379109
A_ani [Mhz] -0.0006709148 0.0805576520 0.0008153295
0.0013379109 0.0008153295 0.0805222686
26 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0179092004 -0.0986008307 0.1376444855
A_ani [Mhz] -0.0986008307 -0.0372123813 0.0972538135
0.1376444855 0.0972538135 0.0193031809
27 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.0002804680 0.0197326088 0.0195868521
A_ani [Mhz] 0.0197326088 0.0003449261 -0.0184751449
0.0195868521 -0.0184751449 -0.0000644582
28 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0177281824 0.1376229703 -0.0969170781
A_ani [Mhz] 0.1376229703 0.0193831648 0.0968413518
-0.0969170781 0.0968413518 -0.0371113472
29 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.1278711285 0.0037627382 0.0034455194
A_ani [Mhz] 0.0037627382 0.0635824029 -0.1414141693
0.0034455194 -0.1414141693 0.0642887256
30 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0246776415 -0.0180769789 -0.0316125366
A_ani [Mhz] -0.0180769789 -0.0522094690 0.0187520692
-0.0316125366 0.0187520692 0.0275318276
31 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0241071766 -0.0312902933 -0.0184462896
A_ani [Mhz] -0.0312902933 0.0282824827 0.0184526728
-0.0184462896 0.0184526728 -0.0523896593
32 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.0369716227 -0.0966416356 -0.0964976170
A_ani [Mhz] -0.0966416356 0.0185136656 -0.1361075731
-0.0964976170 -0.1361075731 0.0184579570
33 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.0643469569 -0.0000469171 0.0003149658
A_ani [Mhz] -0.0000469171 0.0320004608 -0.0000326971
0.0003149658 -0.0000326971 0.0323464961
34 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0136616177 -0.0822581937 -0.0025714763
A_ani [Mhz] -0.0822581937 -0.0274701555 0.0781145919
-0.0025714763 0.0781145919 0.0138085378
35 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.0032943317 0.4363086997 0.4360275774
A_ani [Mhz] 0.4363086997 0.0013790667 -0.4312315953
0.4360275774 -0.4312315953 0.0019152649
36 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0142578912 -0.0032380129 -0.0814349448
A_ani [Mhz] -0.0032380129 0.0136889218 0.0778591453
-0.0814349448 0.0778591453 -0.0279468130
37 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.0551973209 0.0179480403 0.0183643670
A_ani [Mhz] 0.0179480403 0.0274510553 0.0300552748
0.0183643670 0.0300552748 0.0277462656
38 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0595523026 -0.0039870589 0.1408317095
A_ani [Mhz] -0.0039870589 -0.1236749210 0.0035114690
0.1408317095 0.0035114690 0.0641226184
39 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0597882413 0.1412190308 -0.0036304612
A_ani [Mhz] 0.1412190308 0.0637507198 0.0030682685
-0.0036304612 0.0030682685 -0.1235389612
40 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.0290817500 -0.0802084116 -0.0799312135
A_ani [Mhz] -0.0802084116 0.0143327099 0.0050302301
-0.0799312135 0.0050302301 0.0147490401
41 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0760961005 -0.0009460985 0.0000885324
A_ani [Mhz] -0.0009460985 -0.1552913171 0.0004322807
0.0000885324 0.0004322807 0.0791952165
42 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.0372080706 -0.0981871477 0.0983431616
A_ani [Mhz] -0.0981871477 0.0183070814 0.1358237283
0.0983431616 0.1358237283 0.0189009892
43 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0186040549 0.1371507993 0.0970752329
A_ani [Mhz] 0.1371507993 0.0186078718 -0.0967420063
0.0970752329 -0.0967420063 -0.0372119267
44 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.0001907095 0.0191361128 -0.0194739966
A_ani [Mhz] 0.0191361128 -0.0001262388 0.0184751814
-0.0194739966 0.0184751814 0.0003169483
45 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.0543524027 -0.0177538472 0.0179455385
A_ani [Mhz] -0.0177538472 0.0274633841 -0.0315769767
0.0179455385 -0.0315769767 0.0268890185
46 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0599707545 0.0036955936 -0.1415897731
A_ani [Mhz] 0.0036955936 -0.1239053925 0.0034113813
-0.1415897731 0.0034113813 0.0639346380
47 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0244511761 -0.0304264537 0.0191861051
A_ani [Mhz] -0.0304264537 0.0276118855 -0.0184512979
0.0191861051 -0.0184512979 -0.0520630615
48 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0181131650 -0.0966048179 -0.1372706283
A_ani [Mhz] -0.0966048179 -0.0365403155 -0.0962914673
-0.1372706283 -0.0962914673 0.0184271505
49 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0754817053 -0.0004604188 0.0005880462
A_ani [Mhz] -0.0004604188 0.0788871312 0.0011114972
0.0005880462 0.0011114972 -0.1543688365
50 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.0002474265 -0.0201885641 0.0202831628
A_ani [Mhz] -0.0201885641 0.0007744306 0.0193080587
0.0202831628 0.0193080587 -0.0005270042
51 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0184463610 0.0972838386 0.1371536653
A_ani [Mhz] 0.0972838386 -0.0371485951 -0.0966015204
0.1371536653 -0.0966015204 0.0187022341
52 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.0371510765 0.0974708701 -0.0978748150
A_ani [Mhz] 0.0974708701 0.0187958414 0.1363097725
-0.0978748150 0.1363097725 0.0183552351
53 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.0547311825 0.0174934083 -0.0174050543
A_ani [Mhz] 0.0174934083 0.0269563375 -0.0319123403
-0.0174050543 -0.0319123403 0.0277748450
54 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0244617882 0.0189499648 -0.0315886743
A_ani [Mhz] 0.0189499648 -0.0523635361 -0.0180044335
-0.0315886743 -0.0180044335 0.0279017479
55 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0600096870 -0.1409583457 0.0039934631
A_ani [Mhz] -0.1409583457 0.0634961451 0.0036932797
0.0039934631 0.0036932797 -0.1235058321
56 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0178730982 -0.1372519169 -0.0968346338
A_ani [Mhz] -0.1372519169 0.0188642059 -0.0962605093
-0.0968346338 -0.0962605093 -0.0367373041
57 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.0006210262 0.0001214130 0.0020416199
A_ani [Mhz] 0.0001214130 -0.0000869344 0.0009339776
0.0020416199 0.0009339776 0.0007079606
58 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0138506055 0.0030751064 0.0820728258
A_ani [Mhz] 0.0030751064 0.0139153545 0.0796832251
0.0820728258 0.0796832251 -0.0277659600
59 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.0292365370 0.0817383543 0.0798024599
A_ani [Mhz] 0.0817383543 0.0147522776 0.0044788802
0.0798024599 0.0044788802 0.0144842594
60 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0143181211 0.0822009104 0.0041424087
A_ani [Mhz] 0.0822009104 -0.0287935359 0.0784324396
0.0041424087 0.0784324396 0.0144754148
61 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.0552979369 -0.0185014473 -0.0180341983
A_ani [Mhz] -0.0185014473 0.0277254129 0.0302978114
-0.0180341983 0.0302978114 0.0275725240
62 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0248234038 -0.0193063436 0.0309026303
A_ani [Mhz] -0.0193063436 -0.0528131652 -0.0181195664
0.0309026303 -0.0181195664 0.0279897615
63 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0244939843 0.0311660810 -0.0187532086
A_ani [Mhz] 0.0311660810 0.0278651499 -0.0185247888
-0.0187532086 -0.0185247888 -0.0523591342
64 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.0021930117 -0.4360362720 -0.4355903478
A_ani [Mhz] -0.4360362720 0.0005177502 -0.4313659314
-0.4355903478 -0.4313659314 0.0016752614
HFX_MEM_INFO| Number of cart. primitive DERIV's calculated: 666212656908
HFX_MEM_INFO| Number of sph. DERIV's calculated: 16432763076
HFX_MEM_INFO| Number of sph. DERIV's stored in-core: 0
HFX_MEM_INFO| Number of sph. DERIV's calculated on the fly: 16432763076
HFX_MEM_INFO| Total memory consumption DERIV's RAM [MiB]: 0
HFX_MEM_INFO| Whereof max-vals [MiB]: 1
HFX_MEM_INFO| Total compression factor DERIV's RAM: 0.00
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -254.319705524779323
-------- Informations at step = 1 ------------
Optimization Method = BFGS
Total Energy = -254.3197055248
Internal Pressure [bar] = 6313.9446684192
Real energy change = 0.0008150840
Predicted change in energy = -0.0003675437
Scaling factor = 0.0000000000
Step size = 0.0102497085
Trust radius = 0.3779452266
Decrease in energy = NO
Used time = 205.149
Convergence check :
Max. step size = 0.0102497085
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0019268011
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0090649826
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0017299212
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = 6312.9314184192
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 2
--------------------------
CELL| Volume [angstrom^3]: 1300.465
CELL| Vector a [angstrom]: 10.915 0.000 0.000 |a| = 10.915
CELL| Vector b [angstrom]: -0.001 10.915 0.000 |b| = 10.915
CELL| Vector c [angstrom]: -0.000 -0.000 10.915 |c| = 10.915
CELL| Angle (b,c), alpha [degree]: 90.002
CELL| Angle (a,c), beta [degree]: 90.002
CELL| Angle (a,b), gamma [degree]: 90.003
CELL| Numerically orthorhombic: NO
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 71064 cutoff [a.u.] 175.00
count for grid 2: 204668 cutoff [a.u.] 58.33
count for grid 3: 166714 cutoff [a.u.] 19.44
count for grid 4: 75284 cutoff [a.u.] 6.48
total gridlevel count : 517730
PW_GRID| Information for grid number 9
PW_GRID| Grid distributed over 48 processors
PW_GRID| Real space group dimensions 48 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 175.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -62 62 Points: 125
PW_GRID| Bounds 2 -62 62 Points: 125
PW_GRID| Bounds 3 -62 62 Points: 125
PW_GRID| Volume element (a.u.^3) 0.4493E-02 Volume (a.u.^3) 8775.9748
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 40690.1 40750 40625
PW_GRID| G-Rays 325.5 326 325
PW_GRID| Real Space Points 40690.1 46875 31250
PW_GRID| Information for grid number 10
PW_GRID| Number of the reference grid 9
PW_GRID| Grid distributed over 48 processors
PW_GRID| Real space group dimensions 48 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 58.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -36 35 Points: 72
PW_GRID| Bounds 2 -36 35 Points: 72
PW_GRID| Bounds 3 -36 35 Points: 72
PW_GRID| Volume element (a.u.^3) 0.2351E-01 Volume (a.u.^3) 8775.9748
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 7776.0 7920 7704
PW_GRID| G-Rays 108.0 110 107
PW_GRID| Real Space Points 7776.0 10368 5184
PW_GRID| Information for grid number 11
PW_GRID| Number of the reference grid 9
PW_GRID| Grid distributed over 48 processors
PW_GRID| Real space group dimensions 6 8
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 19.4
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -22 22 Points: 45
PW_GRID| Bounds 2 -22 22 Points: 45
PW_GRID| Bounds 3 -22 22 Points: 45
PW_GRID| Volume element (a.u.^3) 0.9631E-01 Volume (a.u.^3) 8775.9748
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 1898.4 2115 1710
PW_GRID| G-Rays 42.2 47 38
PW_GRID| Real Space Points 1898.4 2160 1575
PW_GRID| Information for grid number 12
PW_GRID| Number of the reference grid 9
PW_GRID| Grid distributed over 48 processors
PW_GRID| Real space group dimensions 6 8
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 6.5
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -12 11 Points: 24
PW_GRID| Bounds 2 -12 11 Points: 24
PW_GRID| Bounds 3 -12 11 Points: 24
PW_GRID| Volume element (a.u.^3) 0.6348 Volume (a.u.^3) 8775.9748
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 288.0 336 264
PW_GRID| G-Rays 12.0 14 11
PW_GRID| Real Space Points 288.0 288 288
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 9
RS_GRID| Bounds 1 -62 62 Points: 125
RS_GRID| Bounds 2 -62 62 Points: 125
RS_GRID| Bounds 3 -62 62 Points: 125
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 26
RS_GRID| Real space distribution over 8 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 26
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 72.8 73 72
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 67.6 68 67
RS_GRID| Information for grid number 10
RS_GRID| Bounds 1 -36 35 Points: 72
RS_GRID| Bounds 2 -36 35 Points: 72
RS_GRID| Bounds 3 -36 35 Points: 72
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 11
RS_GRID| Bounds 1 -22 22 Points: 45
RS_GRID| Bounds 2 -22 22 Points: 45
RS_GRID| Bounds 3 -22 22 Points: 45
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 12
RS_GRID| Bounds 1 -12 11 Points: 24
RS_GRID| Bounds 2 -12 11 Points: 24
RS_GRID| Bounds 3 -12 11 Points: 24
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
Spin 1
Number of electrons: 129
Number of occupied orbitals: 129
Number of molecular orbitals: 129
Spin 2
Number of electrons: 128
Number of occupied orbitals: 128
Number of molecular orbitals: 128
Number of orbital functions: 832
Number of independent orbital functions: 832
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 0
B(1) = 2.000000
B(2) = -1.000000
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 0
B(1) = 2.000000
B(2) = -1.000000
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 479
HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 234226960859
HFX_MEM_INFO| Number of sph. ERI's calculated: 6182129562
HFX_MEM_INFO| Number of sph. ERI's stored in-core: 4368142130
HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0
HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0
HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 3810
HFX_MEM_INFO| Whereof max-vals [MiB]: 224
HFX_MEM_INFO| Total compression factor ERI's RAM: 8.75
HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0
HFX_MEM_INFO| Total compression factor ERI's disk: 0.00
HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 8
HFX_MEM_INFO| Size of buffers [MiB]: 1
HFX_MEM_INFO| Number of periodic image cells considered: 117
HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 483
1 OT DIIS 0.15E+00 58.0 0.00022762 -254.3159117482 -2.54E+02
2 OT DIIS 0.15E+00 5.0 0.00014277 -254.3172212115 -1.31E-03
3 OT DIIS 0.15E+00 5.0 0.00007109 -254.3180485516 -8.27E-04
4 OT DIIS 0.15E+00 5.0 0.00003605 -254.3182683208 -2.20E-04
5 OT DIIS 0.15E+00 5.0 0.00001343 -254.3182972581 -2.89E-05
6 OT DIIS 0.15E+00 5.0 0.00001027 -254.3183039192 -6.66E-06
7 OT DIIS 0.15E+00 5.0 0.00000611 -254.3183117834 -7.86E-06
8 OT DIIS 0.15E+00 5.1 0.00000346 -254.3183153859 -3.60E-06
9 OT DIIS 0.15E+00 5.0 0.00000270 -254.3183161646 -7.79E-07
10 OT DIIS 0.15E+00 5.0 0.00000216 -254.3183167097 -5.45E-07
11 OT DIIS 0.15E+00 5.0 0.00000159 -254.3183170971 -3.87E-07
12 OT DIIS 0.15E+00 5.0 0.00000122 -254.3183173299 -2.33E-07
13 OT DIIS 0.15E+00 5.0 0.00000088 -254.3183175168 -1.87E-07
*** SCF run converged in 13 steps ***
Electronic density on regular grids: -256.9999999999 0.0000000001
Core density on regular grids: 256.9999999562 -0.0000000438
Total charge density on r-space grids: -0.0000000437
Total charge density g-space grids: -0.0000000437
Overlap energy of the core charge distribution: 0.00000000033456
Self energy of the core charge distribution: -662.65438295973797
Core Hamiltonian energy: 139.28956610240112
Hartree energy: 346.49494616832374
Exchange-correlation energy: -64.39605416719206
Hartree-Fock Exchange energy: -13.05239266091359
Total energy: -254.31831751678425
outer SCF iter = 1 RMS gradient = 0.88E-06 energy = -254.3183175168
outer SCF loop converged in 1 iterations or 13 steps
Integrated absolute spin density : 1.1344184465
Ideal and single determinant S**2 : 0.750000 0.751762
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 P 1 2.499149 2.503556 -0.002705 -0.004407
2 Si 2 2.009186 1.994105 -0.003291 0.015081
3 Si 2 2.009177 1.994122 -0.003300 0.015055
4 Si 2 2.009198 1.994167 -0.003365 0.015032
5 Si 2 2.006324 1.998109 -0.004433 0.008214
6 Si 2 2.006305 1.998120 -0.004425 0.008184
7 Si 2 2.006261 1.998070 -0.004331 0.008191
8 Si 2 2.001712 1.997343 0.000944 0.004369
9 Si 2 1.997579 1.998149 0.004273 -0.000570
10 Si 2 2.032851 1.944323 0.022826 0.088528
11 Si 2 2.011754 1.990339 -0.002093 0.021415
12 Si 2 2.011779 1.990400 -0.002180 0.021379
13 Si 2 2.006244 1.998021 -0.004266 0.008223
14 Si 2 2.006178 1.997997 -0.004175 0.008180
15 Si 2 2.002372 1.998172 -0.000544 0.004200
16 Si 2 2.011808 1.990359 -0.002167 0.021449
17 Si 2 1.997514 1.998086 0.004400 -0.000572
18 Si 2 2.011843 1.990388 -0.002231 0.021455
19 Si 2 2.011870 1.990451 -0.002321 0.021419
20 Si 2 2.033034 1.944228 0.022737 0.088806
21 Si 2 2.006170 1.997962 -0.004132 0.008208
22 Si 2 2.002353 1.998120 -0.000473 0.004234
23 Si 2 2.006287 1.998032 -0.004319 0.008255
24 Si 2 2.011801 1.990335 -0.002135 0.021466
25 Si 2 2.004232 1.989082 0.006686 0.015150
26 Si 2 2.009324 1.994176 -0.003501 0.015148
27 Si 2 2.001920 1.997465 0.000615 0.004455
28 Si 2 2.009300 1.994175 -0.003475 0.015126
29 Si 2 2.006251 1.998074 -0.004325 0.008177
30 Si 2 2.002353 1.998125 -0.000478 0.004229
31 Si 2 2.002368 1.998162 -0.000530 0.004207
32 Si 2 2.009271 1.994105 -0.003376 0.015166
33 Si 2 1.997572 1.998144 0.004284 -0.000573
34 Si 2 2.011756 1.990257 -0.002013 0.021500
35 Si 2 2.032926 1.944303 0.022771 0.088624
36 Si 2 2.011864 1.990364 -0.002228 0.021501
37 Si 2 2.002370 1.998147 -0.000517 0.004222
38 Si 2 2.006204 1.998012 -0.004216 0.008192
39 Si 2 2.006339 1.998103 -0.004442 0.008236
40 Si 2 2.011799 1.990314 -0.002114 0.021485
41 Si 2 2.004486 1.989299 0.006215 0.015187
42 Si 2 2.009262 1.994188 -0.003450 0.015074
43 Si 2 2.009324 1.994217 -0.003541 0.015107
44 Si 2 2.001807 1.997471 0.000722 0.004336
45 Si 2 2.002324 1.998165 -0.000489 0.004159
46 Si 2 2.006215 1.997977 -0.004192 0.008237
47 Si 2 2.002318 1.998113 -0.000430 0.004205
48 Si 2 2.009293 1.994202 -0.003495 0.015091
49 Si 2 2.004288 1.989145 0.006567 0.015143
50 Si 2 2.001925 1.997515 0.000559 0.004410
51 Si 2 2.009405 1.994266 -0.003671 0.015138
52 Si 2 2.009333 1.994178 -0.003512 0.015155
53 Si 2 2.002290 1.998121 -0.000411 0.004170
54 Si 2 2.002276 1.998089 -0.000365 0.004187
55 Si 2 2.006164 1.997949 -0.004112 0.008215
56 Si 2 2.009258 1.994146 -0.003404 0.015111
57 Si 2 2.000097 1.999253 0.000649 0.000844
58 Si 2 2.011938 1.990526 -0.002464 0.021412
59 Si 2 2.011778 1.990408 -0.002186 0.021370
60 Si 2 2.011728 1.990292 -0.002020 0.021435
61 Si 2 2.002285 1.998065 -0.000350 0.004221
62 Si 2 2.002300 1.998060 -0.000360 0.004240
63 Si 2 2.002363 1.998126 -0.000489 0.004237
64 Si 2 2.032943 1.944265 0.022793 0.088678
# Total charge and spin 129.000000 128.000000 -0.000000 1.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 P 1 5.000 2.578 2.540 0.038 -0.118
2 Si 2 4.000 2.008 1.995 0.013 -0.003
3 Si 2 4.000 2.008 1.995 0.013 -0.003
4 Si 2 4.000 2.008 1.995 0.013 -0.003
5 Si 2 4.000 2.007 1.993 0.014 0.001
6 Si 2 4.000 2.006 1.993 0.014 0.001
7 Si 2 4.000 2.007 1.993 0.014 0.000
8 Si 2 4.000 2.003 1.998 0.004 -0.001
9 Si 2 4.000 2.003 2.001 0.003 -0.004
10 Si 2 4.000 2.003 1.942 0.062 0.055
11 Si 2 4.000 2.011 1.993 0.018 -0.004
12 Si 2 4.000 2.011 1.993 0.018 -0.004
13 Si 2 4.000 2.007 1.993 0.014 0.001
14 Si 2 4.000 2.007 1.993 0.014 0.001
15 Si 2 4.000 2.003 1.996 0.007 0.001
16 Si 2 4.000 2.011 1.993 0.018 -0.004
17 Si 2 4.000 2.003 2.001 0.003 -0.004
18 Si 2 4.000 2.011 1.993 0.018 -0.004
19 Si 2 4.000 2.011 1.993 0.018 -0.004
20 Si 2 4.000 2.004 1.941 0.062 0.055
21 Si 2 4.000 2.007 1.993 0.014 0.001
22 Si 2 4.000 2.003 1.996 0.007 0.001
23 Si 2 4.000 2.007 1.993 0.014 0.000
24 Si 2 4.000 2.011 1.993 0.019 -0.004
25 Si 2 4.000 2.013 1.995 0.018 -0.008
26 Si 2 4.000 2.008 1.995 0.013 -0.003
27 Si 2 4.000 2.003 1.998 0.004 -0.001
28 Si 2 4.000 2.008 1.995 0.013 -0.003
29 Si 2 4.000 2.007 1.993 0.014 0.001
30 Si 2 4.000 2.003 1.996 0.007 0.001
31 Si 2 4.000 2.003 1.996 0.007 0.001
32 Si 2 4.000 2.008 1.995 0.013 -0.003
33 Si 2 4.000 2.003 2.001 0.003 -0.004
34 Si 2 4.000 2.011 1.993 0.019 -0.004
35 Si 2 4.000 2.003 1.941 0.062 0.055
36 Si 2 4.000 2.011 1.993 0.019 -0.004
37 Si 2 4.000 2.003 1.996 0.007 0.001
38 Si 2 4.000 2.007 1.993 0.014 0.001
39 Si 2 4.000 2.007 1.993 0.014 0.001
40 Si 2 4.000 2.011 1.993 0.019 -0.004
41 Si 2 4.000 2.013 1.995 0.018 -0.008
42 Si 2 4.000 2.008 1.995 0.013 -0.003
43 Si 2 4.000 2.008 1.995 0.013 -0.003
44 Si 2 4.000 2.003 1.998 0.004 -0.001
45 Si 2 4.000 2.003 1.996 0.007 0.001
46 Si 2 4.000 2.007 1.993 0.014 0.001
47 Si 2 4.000 2.003 1.996 0.007 0.001
48 Si 2 4.000 2.008 1.995 0.013 -0.003
49 Si 2 4.000 2.013 1.995 0.018 -0.008
50 Si 2 4.000 2.003 1.998 0.004 -0.001
51 Si 2 4.000 2.008 1.995 0.013 -0.003
52 Si 2 4.000 2.008 1.995 0.013 -0.003
53 Si 2 4.000 2.003 1.996 0.007 0.001
54 Si 2 4.000 2.003 1.996 0.007 0.001
55 Si 2 4.000 2.007 1.993 0.014 0.001
56 Si 2 4.000 2.008 1.995 0.013 -0.003
57 Si 2 4.000 2.002 2.001 0.002 -0.003
58 Si 2 4.000 2.011 1.993 0.018 -0.004
59 Si 2 4.000 2.011 1.993 0.018 -0.004
60 Si 2 4.000 2.011 1.993 0.019 -0.004
61 Si 2 4.000 2.003 1.996 0.007 0.001
62 Si 2 4.000 2.003 1.996 0.007 0.001
63 Si 2 4.000 2.003 1.996 0.007 0.001
64 Si 2 4.000 2.003 1.941 0.062 0.055
Total Charge -0.000
!-----------------------------------------------------------------------------!
Calculation of EPR hyperfine coupling tensors
-------------------------------------------------------------------------------
1 P 31 17.2514409015 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.0003129744 0.0039957042 0.0002097670
A_ani [Mhz] 0.0039957042 0.0018117571 0.0022026969
0.0002097670 0.0022026969 -0.0014987826
2 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0172977803 -0.1426378771 0.1043551222
A_ani [Mhz] -0.1426378771 0.0163008182 0.1043364444
0.1043551222 0.1043364444 -0.0335985986
3 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.0331806888 0.1036014205 0.1033530040
A_ani [Mhz] 0.1036014205 0.0164160462 -0.1421677092
0.1033530040 -0.1421677092 0.0167646426
4 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0172933851 0.1029194604 -0.1415902581
A_ani [Mhz] 0.1029194604 -0.0337114102 0.1030064752
-0.1415902581 0.1030064752 0.0164180252
5 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.1077315944 -0.0007471392 -0.0009523418
A_ani [Mhz] -0.0007471392 0.0542006495 -0.1362425448
-0.0009523418 -0.1362425448 0.0535309449
6 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0538538541 -0.0009284133 -0.1365640150
A_ani [Mhz] -0.0009284133 -0.1078095502 -0.0009874489
-0.1365640150 -0.0009874489 0.0539556961
7 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0541521696 -0.1364567035 -0.0007599454
A_ani [Mhz] -0.1364567035 0.0536092285 -0.0000737213
-0.0007599454 -0.0000737213 -0.1077613982
8 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0005732057 -0.0217224451 -0.0213324599
A_ani [Mhz] -0.0217224451 -0.0007112448 -0.0206318568
-0.0213324599 -0.0206318568 0.0001380390
9 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0290360279 0.0004041585 0.0000476732
A_ani [Mhz] 0.0004041585 0.0296628390 -0.0001593222
0.0000476732 -0.0001593222 -0.0586988669
10 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.0002791845 -0.4673846026 0.4677773887
A_ani [Mhz] -0.4673846026 -0.0000717559 0.4683600646
0.4677773887 0.4683600646 0.0003509404
11 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0151700678 0.0901346390 0.0085962496
A_ani [Mhz] 0.0901346390 -0.0301173802 -0.0908962311
0.0085962496 -0.0908962311 0.0149473124
12 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.0306595213 0.0899179461 -0.0891224208
A_ani [Mhz] 0.0899179461 0.0153142487 0.0072569800
-0.0891224208 0.0072569800 0.0153452726
13 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.1078762373 0.0003332653 -0.0000498500
A_ani [Mhz] 0.0003332653 0.0538090198 0.1371473219
-0.0000498500 0.1371473219 0.0540672175
14 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0544059921 0.0008962104 0.1353794185
A_ani [Mhz] 0.0008962104 -0.1083479535 -0.0006869150
0.1353794185 -0.0006869150 0.0539419614
15 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0243781186 0.0335793993 0.0167251456
A_ani [Mhz] 0.0335793993 0.0243680712 0.0166835395
0.0167251456 0.0166835395 -0.0487461898
16 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0155876322 -0.0081373312 -0.0893894736
A_ani [Mhz] -0.0081373312 0.0147096621 -0.0903418523
-0.0893894736 -0.0903418523 -0.0302972943
17 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0290376237 0.0007817543 -0.0003481049
A_ani [Mhz] 0.0007817543 -0.0586686971 -0.0010018837
-0.0003481049 -0.0010018837 0.0296310735
18 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.0312632666 -0.0900191871 0.0897749845
A_ani [Mhz] -0.0900191871 0.0159685535 0.0080724370
0.0897749845 0.0080724370 0.0152947131
19 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0153391624 0.0079160327 0.0890402325
A_ani [Mhz] 0.0079160327 0.0158139286 -0.0908230869
0.0890402325 -0.0908230869 -0.0311530910
20 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.0008790609 0.4684186836 -0.4685264221
A_ani [Mhz] 0.4684186836 0.0002991002 0.4686577861
-0.4685264221 0.4686577861 0.0005799606
21 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.1078092212 -0.0008735088 0.0002974507
A_ani [Mhz] -0.0008735088 0.0540143714 0.1370144405
0.0002974507 0.1370144405 0.0537948498
22 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0245827178 0.0168425590 0.0336218841
A_ani [Mhz] 0.0168425590 -0.0486301598 0.0169197287
0.0336218841 0.0169197287 0.0240474420
23 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0541805488 0.1358743755 0.0008458854
A_ani [Mhz] 0.1358743755 0.0533741695 -0.0014238886
0.0008458854 -0.0014238886 -0.1075547183
24 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0155341002 -0.0894800806 -0.0078885309
A_ani [Mhz] -0.0894800806 -0.0311275083 -0.0903146960
-0.0078885309 -0.0903146960 0.0155934081
25 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.1383701438 -0.0004720975 0.0007669934
A_ani [Mhz] -0.0004720975 0.0690728438 -0.0001411102
0.0007669934 -0.0001411102 0.0692973001
26 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0173223105 -0.1032329591 0.1425377286
A_ani [Mhz] -0.1032329591 -0.0343644808 0.1040036527
0.1425377286 0.1040036527 0.0170421702
27 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.0002367432 0.0212529708 0.0207717753
A_ani [Mhz] 0.0212529708 0.0005151596 -0.0213957859
0.0207717753 -0.0213957859 -0.0002784164
28 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0170298632 0.1429451046 -0.1031250301
A_ani [Mhz] 0.1429451046 0.0167927846 0.1032167011
-0.1031250301 0.1032167011 -0.0338226478
29 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.1077193774 0.0008400426 -0.0000725830
A_ani [Mhz] 0.0008400426 0.0542017905 -0.1362930918
-0.0000725830 -0.1362930918 0.0535175869
30 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0244524860 -0.0167643384 -0.0339788864
A_ani [Mhz] -0.0167643384 -0.0485416496 0.0165778255
-0.0339788864 0.0165778255 0.0240891636
31 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0248392751 -0.0337306693 -0.0169318508
A_ani [Mhz] -0.0337306693 0.0241408538 0.0165894449
-0.0169318508 0.0165894449 -0.0489801289
32 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.0340594478 -0.1035085580 -0.1036599795
A_ani [Mhz] -0.1035085580 0.0177192046 -0.1434956103
-0.1036599795 -0.1434956103 0.0163402432
33 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.0587674149 0.0000059011 0.0006491280
A_ani [Mhz] 0.0000059011 0.0297164133 -0.0000974258
0.0006491280 -0.0000974258 0.0290510016
34 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0148741529 -0.0897318961 0.0076329633
A_ani [Mhz] -0.0897318961 -0.0304098446 0.0906430781
0.0076329633 0.0906430781 0.0155356917
35 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.0000189214 0.4686128820 0.4687743947
A_ani [Mhz] 0.4686128820 0.0005491514 -0.4679680866
0.4687743947 -0.4679680866 -0.0005302300
36 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0154147152 0.0072376135 -0.0895590754
A_ani [Mhz] 0.0072376135 0.0153393702 0.0904277403
-0.0895590754 0.0904277403 -0.0307540853
37 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.0480366785 0.0167438157 0.0170406954
A_ani [Mhz] 0.0167438157 0.0240319781 0.0352410406
0.0170406954 0.0352410406 0.0240047004
38 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0544401353 -0.0006179422 0.1361857386
A_ani [Mhz] -0.0006179422 -0.1078916138 0.0005665867
0.1361857386 0.0005665867 0.0534514786
39 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0540478313 0.1365841343 0.0000030611
A_ani [Mhz] 0.1365841343 0.0536538322 0.0008941180
0.0000030611 0.0008941180 -0.1077016635
40 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.0303676927 -0.0901689264 -0.0906460087
A_ani [Mhz] -0.0901689264 0.0147253192 -0.0082730046
-0.0906460087 -0.0082730046 0.0156423735
41 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0702514101 -0.0004227688 -0.0001870911
A_ani [Mhz] -0.0004227688 -0.1387715003 -0.0010297759
-0.0001870911 -0.0010297759 0.0685200902
42 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.0340623919 -0.1031060303 0.1032298379
A_ani [Mhz] -0.1031060303 0.0168307618 0.1428533587
0.1032298379 0.1428533587 0.0172316301
43 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0172261277 0.1427560516 0.1027034167
A_ani [Mhz] 0.1427560516 0.0166425147 -0.1033086177
0.1027034167 -0.1033086177 -0.0338686424
44 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0001613321 0.0215278431 -0.0215939562
A_ani [Mhz] 0.0215278431 -0.0006299158 0.0211405489
-0.0215939562 0.0211405489 0.0004685836
45 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.0479354368 -0.0164304151 0.0170790021
A_ani [Mhz] -0.0164304151 0.0241241579 -0.0336543625
0.0170790021 -0.0336543625 0.0238112789
46 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0544652009 0.0000337743 -0.1365642456
A_ani [Mhz] 0.0000337743 -0.1081828703 -0.0000598173
-0.1365642456 -0.0000598173 0.0537176694
47 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0244158183 -0.0339670675 0.0162579858
A_ani [Mhz] -0.0339670675 0.0248694172 -0.0166888536
0.0162579858 -0.0166888536 -0.0492852355
48 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0171978233 -0.1034386209 -0.1429174140
A_ani [Mhz] -0.1034386209 -0.0340667212 -0.1032284463
-0.1429174140 -0.1032284463 0.0168688979
49 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0699367893 -0.0001552140 0.0009099820
A_ani [Mhz] -0.0001552140 0.0682999279 -0.0007185745
0.0009099820 -0.0007185745 -0.1382367172
50 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0002943894 -0.0209678289 0.0214609223
A_ani [Mhz] -0.0209678289 -0.0001202235 0.0212948821
0.0214609223 0.0212948821 -0.0001741658
51 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0167164586 0.1036605590 0.1426228688
A_ani [Mhz] 0.1036605590 -0.0335378609 -0.1041543190
0.1426228688 -0.1041543190 0.0168214023
52 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.0338289345 0.1031124413 -0.1030554483
A_ani [Mhz] 0.1031124413 0.0171292960 0.1427888101
-0.1030554483 0.1427888101 0.0166996385
53 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.0485316145 0.0171704618 -0.0168386277
A_ani [Mhz] 0.0171704618 0.0238057183 -0.0329055127
-0.0168386277 -0.0329055127 0.0247258962
54 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0242241607 0.0164633364 -0.0344970817
A_ani [Mhz] 0.0164633364 -0.0483406771 -0.0165339681
-0.0344970817 -0.0165339681 0.0241165164
55 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0547041288 -0.1362101843 -0.0003400841
A_ani [Mhz] -0.1362101843 0.0534721202 0.0007495416
-0.0003400841 0.0007495416 -0.1081762489
56 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0163609402 -0.1429216457 -0.1042505836
A_ani [Mhz] -0.1429216457 0.0170151458 -0.1038601928
-0.1042505836 -0.1038601928 -0.0333760860
57 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0001786630 0.0009205565 -0.0004021216
A_ani [Mhz] 0.0009205565 0.0004712558 0.0002193595
-0.0004021216 0.0002193595 -0.0006499188
58 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0147789964 -0.0076150329 0.0893166158
A_ani [Mhz] -0.0076150329 0.0156591901 0.0905113511
0.0893166158 0.0905113511 -0.0304381865
59 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.0307107121 0.0902690266 0.0896836033
A_ani [Mhz] 0.0902690266 0.0150971044 -0.0080436071
0.0896836033 -0.0080436071 0.0156136077
60 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0157358994 0.0896354775 -0.0073672774
A_ani [Mhz] 0.0896354775 -0.0311812201 0.0902335895
-0.0073672774 0.0902335895 0.0154453207
61 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
-0.0485756729 -0.0170979969 -0.0165184637
A_ani [Mhz] -0.0170979969 0.0240138336 0.0334907697
-0.0165184637 0.0334907697 0.0245618393
62 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0245697753 -0.0164020498 0.0337628504
A_ani [Mhz] -0.0164020498 -0.0489731965 -0.0165400570
0.0337628504 -0.0165400570 0.0244034212
63 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0247767157 0.0332005450 -0.0168209178
A_ani [Mhz] 0.0332005450 0.0241009922 -0.0169525366
-0.0168209178 -0.0169525366 -0.0488777080
64 Si 29 -8.4654514231 [Mhz/T] Sca-Rel A_iso [Mhz] 0.0000000000
Non-Rel A_iso [Mhz] 0.0000000000
0.0008376665 -0.4693884908 -0.4687113445
A_ani [Mhz] -0.4693884908 -0.0009881302 -0.4687089943
-0.4687113445 -0.4687089943 0.0001504637
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