Hello SIESTA users,
I found that this is due to choice of PAO.EnergyShift, the work
function value is very sensitive to the selection of this parameter.
With PAO.EnergyShift = 0.02 Ry I get 3.5 eV. With PAO.EnergyShift =
0.001 Ry, I get 5.1eV.
I know that the role of this parameter is changing the localization of
the basis functions. Is there an a priori way to determine this
parameter, beside comparing the results with other sources
(experiments, other codes etc.)?
Thank you very much!
Best,
Yuefei
Quoting yh46 <[email protected]>:
Hello Dear Prof. Garcia,
Thank you very much!
Actually I have tried 30 layers. The work function is very close
(within 0.2eV, 30 layer even smaller).
I plotted the potential along z direction using
ElectrostaticPotential.grid.nc. The potential profile is flat in the
vacuum. The value of the potential is basically the vacuum level in
the output file, which I subtract the Fermi level in the output file
to get work function.
Is there any other possible cause that could lead to this strange
result of work function? Thank you!
Best,
Yuefei
Quoting Alberto Garcia <[email protected]>:
Hi,
Your 'slab' is just three layers thick... that is not nearly enough
to have a good representation of
a "bulk" region in the center and a "surface" region.
After you fix that, you probably need to process the .VH file and
obtain a potential profile along
z to check that you reach a flat region in the vacuum.
Alberto
----- El 15 de Marzo de 2023, a las 11:41, yh46 <[email protected]> escribió:
| Hello Dear SIESTA Users,
| I am trying to do a work function calculation of Au 111 surface. The
| work function I get if 3.5 eV, which is quite different from
| experimental results ~ 5.26eV, or Quantum Espresso Result(Physical
| Review B, 2009, 80(23): 235407) ~ 5.15eV, or VASP result from my
| own~4.8eV. I understand that they are different codes, however the
| results are too different. I am wondering if there is anything wrong
| with my input file or the pseudo potential file that I use? I have
| attached the input files. Thank you very much!
| Best,
| Yuefei
| --
| Yuefei Huang
| Graduate Student
| Department of Material Science and NanoEngineering
| Rice University
| email: [email protected]
| phone: +1-832-499-9169
| --
| SIESTA is supported by the Spanish Research Agency (AEI) and by
the European
| H2020 MaX Centre of Excellence
|
(https://urldefense.com/v3/__http://www.max-centre.eu/__;!!D9dNQwwGXtA!SR7RKg5wYyo4KC7PNB4i_YnJUjJdXsj-mVehHFyh_ZVKs3VnEZJW6r_lWnes9l149P-x9YbDmN_sXQ$
| )
--
Yuefei Huang
Graduate Student
Department of Material Science and NanoEngineering
Rice University
email: [email protected]
phone: +1-832-499-9169
--
Yuefei Huang
Graduate Student
Department of Material Science and NanoEngineering
Rice University
email: [email protected]
phone: +1-832-499-9169
TACC: Starting up job 11076108
TACC: Starting parallel tasks...
Siesta Version : v4.1-b4
Architecture : x86_64-unknown-linux-gnu--Intel
Compiler version: ifort (IFORT) 18.0.2 20180210
Compiler flags : mpiifort -O2 -fPIC -fp-speculation=strict -fp-model strict
-I/opt/apps/intel118/impi18_0/parallel-netcdf/4.6.2/x86_64/include
PP flags : -DMPI -DCDF -DNCDF -DNCDF_4 -DNCDF_PARALLEL
Libraries : libncdf.a libfdict.a -lmkl_scalapack_lp64
-lmkl_blacs_intelmpi_lp64
-L/opt//intel/compilers_and_libraries_2018.2.199/linux/mkl/lib/intel64
-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm -ldl
-L/opt/intel/compilers_and_libraries_2018.2.199/linux/mkl/lib/intel64
-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm -ldl
-L/opt/apps/intel18/impi18_0/parallel-netcdf/4.6.2/x86_64/lib -lnetcdff
-lnetcdf -L/opt/apps/intel18/impi18_0/phdf5/1.10.4/x86_64/lib -lhdf5_fortran
-lhdf5 -lz
PARALLEL version
NetCDF support
NetCDF-4 support
NetCDF-4 MPI-IO support
* Running on 90 nodes in parallel
>> Start of run: 22-MAR-2023 4:10:03
***********************
* WELCOME TO SIESTA *
***********************
reinit: Reading from SIESTA.fdf
reinit: -----------------------------------------------------------------------
reinit: System Name: Au
reinit: -----------------------------------------------------------------------
reinit: System Label: SIESTA
reinit: -----------------------------------------------------------------------
initatom: Reading input for the pseudopotentials and atomic orbitals ----------
Species number: 1 Atomic number: 79 Label: Au
Ground state valence configuration: 6s01 5d10
Reading pseudopotential information in formatted form from Au.psf
Valence configuration for pseudopotential generation:
6s( 1.00) rc: 2.63
6p( 0.00) rc: 2.77
5d(10.00) rc: 2.63
5f( 0.00) rc: 2.63
For Au, standard SIESTA heuristics set lmxkb to 3
(one more than the basis l, including polarization orbitals).
Use PS.lmax or PS.KBprojectors blocks to override.
<basis_specs>
===============================================================================
Au Z= 79 Mass= 196.97 Charge= 0.17977+309
Lmxo=2 Lmxkb= 3 BasisType=split Semic=F
L=0 Nsemic=0 Cnfigmx=6
n=1 nzeta=2 polorb=1
splnorm: 0.15000
vcte: 0.0000
rinn: 0.0000
qcoe: 0.0000
qyuk: 0.0000
qwid: 0.10000E-01
rcs: 0.0000 0.0000
lambdas: 1.0000 1.0000
L=1 Nsemic=0 Cnfigmx=6
L=2 Nsemic=0 Cnfigmx=5
n=1 nzeta=2 polorb=0
splnorm: 0.15000
vcte: 0.0000
rinn: 0.0000
qcoe: 0.0000
qyuk: 0.0000
qwid: 0.10000E-01
rcs: 0.0000 0.0000
lambdas: 1.0000 1.0000
-------------------------------------------------------------------------------
L=0 Nkbl=1 erefs: 0.17977+309
L=1 Nkbl=1 erefs: 0.17977+309
L=2 Nkbl=1 erefs: 0.17977+309
L=3 Nkbl=1 erefs: 0.17977+309
===============================================================================
</basis_specs>
atom: Called for Au (Z = 79)
read_vps: Pseudopotential generation method:
read_vps: ATM 3.2.2 Troullier-Martins
Total valence charge: 11.00000
xc_check: Exchange-correlation functional:
xc_check: GGA Perdew, Burke & Ernzerhof 1996
V l=0 = -2*Zval/r beyond r= 2.5678
V l=1 = -2*Zval/r beyond r= 2.6994
V l=2 = -2*Zval/r beyond r= 2.5678
V l=3 = -2*Zval/r beyond r= 2.5678
All V_l potentials equal beyond r= 2.6659
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r= 2.6994
VLOCAL1: 99.0% of the norm of Vloc inside 6.108 Ry
VLOCAL1: 99.9% of the norm of Vloc inside 13.920 Ry
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 3.21569
atom: Maximum radius for r*vlocal+2*Zval: 2.83783
GHOST: No ghost state for L = 0
GHOST: No ghost state for L = 1
GHOST: No ghost state for L = 2
GHOST: No ghost state for L = 3
KBgen: Kleinman-Bylander projectors:
l= 0 rc= 2.983334 el= -0.423470 Ekb= 4.162093 kbcos= 0.277389
l= 1 rc= 3.020861 el= -0.057748 Ekb= 2.545589 kbcos= 0.192167
l= 2 rc= 2.837834 el= -0.505457 Ekb= -5.168585 kbcos= -0.692423
l= 3 rc= 3.097335 el= 0.003083 Ekb= -1.630761 kbcos= -0.015572
KBgen: Total number of Kleinman-Bylander projectors: 16
atom: -------------------------------------------------------------------------
atom: SANKEY-TYPE ORBITALS:
atom: Selected multiple-zeta basis: split
SPLIT: Orbitals with angular momentum L= 0
SPLIT: Basis orbitals for state 6s
SPLIT: PAO cut-off radius determined from an
SPLIT: energy shift= 0.001000 Ry
izeta = 1
lambda = 1.000000
rc = 8.632624
energy = -0.422601
kinetic = 0.334872
potential(screened) = -0.757473
potential(ionic) = -8.288542
izeta = 2
rmatch = 6.007730
splitnorm = 0.150000
energy = -0.368061
kinetic = 0.544566
potential(screened) = -0.912626
potential(ionic) = -9.043492
SPLIT: Orbitals with angular momentum L= 2
SPLIT: Basis orbitals for state 5d
SPLIT: PAO cut-off radius determined from an
SPLIT: energy shift= 0.001000 Ry
izeta = 1
lambda = 1.000000
rc = 6.237298
energy = -0.504627
kinetic = 4.704105
potential(screened) = -5.208732
potential(ionic) = -15.831577
izeta = 2
rmatch = 2.946275
splitnorm = 0.150000
energy = -0.286718
kinetic = 6.365697
potential(screened) = -6.652414
potential(ionic) = -18.154918
POLgen: Perturbative polarization orbital with L= 1
POLgen: Polarization orbital for state 6s
izeta = 1
rc = 8.632624
energy = -0.099166
kinetic = 0.595904
potential(screened) = -0.695070
potential(ionic) = -7.652186
atom: Total number of Sankey-type orbitals: 15
atm_pop: Valence configuration (for local Pseudopot. screening):
6s( 1.00)
6p( 0.00)
5d(10.00)
Vna: chval, zval: 11.00000 11.00000
Vna: Cut-off radius for the neutral-atom potential: 8.632624
atom: _________________________________________________________________________
prinput: Basis input ----------------------------------------------------------
PAO.BasisType split
%block ChemicalSpeciesLabel
1 79 Au # Species index, atomic number, species label
%endblock ChemicalSpeciesLabel
%block PAO.Basis # Define Basis set
Au 2 # Species label, number of l-shells
n=6 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
8.633 6.008
1.000 1.000
n=5 2 2 # n, l, Nzeta
6.237 2.946
1.000 1.000
%endblock PAO.Basis
prinput: ----------------------------------------------------------------------
Dumping basis to NetCDF file Au.ion.nc
-- Read structural information from SIESTA.STRUCT_IN
siesta: WARNING: XV file not found
siesta: Atomic coordinates (Bohr) and species
siesta: 3.21702 2.38802 9.44863 1 1
siesta: 0.45957 3.98003 13.95152 1 2
siesta: 0.45957 0.79601 18.45440 1 3
siesta: 3.21702 2.38802 22.95729 1 4
siesta: 0.45957 3.98003 27.46017 1 5
siesta: 0.45957 0.79601 31.96306 1 6
siesta: 3.21702 2.38802 36.46594 1 7
siesta: 0.45957 3.98003 40.96883 1 8
siesta: 0.45957 0.79601 45.47171 1 9
siesta: 3.21702 2.38802 49.97459 1 10
siesta: 0.45957 3.98003 54.47748 1 11
siesta: 0.45957 0.79601 58.98036 1 12
siesta: 3.21702 2.38802 63.48325 1 13
siesta: 0.45957 3.98003 67.98613 1 14
siesta: 0.45957 0.79601 72.48902 1 15
siesta: 3.21702 2.38802 76.99190 1 16
siesta: 0.45957 3.98003 81.49479 1 17
siesta: 0.45957 0.79601 85.99767 1 18
siesta: 3.21702 2.38802 90.50055 1 19
siesta: 0.45957 3.98003 95.00344 1 20
siesta: 0.45957 0.79601 99.50632 1 21
siesta: 3.21702 2.38802 104.00921 1 22
siesta: 0.45957 3.98003 108.51209 1 23
siesta: 0.45957 0.79601 113.01498 1 24
siesta: 3.21702 2.38802 117.51786 1 25
siesta: 0.45957 3.98003 122.02075 1 26
siesta: 0.45957 0.79601 126.52363 1 27
siesta: 3.21702 2.38802 131.02652 1 28
siesta: 0.45957 3.98003 135.52940 1 29
siesta: 0.45957 0.79601 140.03228 1 30
siesta: System type = slab
initatomlists: Number of atoms, orbitals, and projectors: 30 450 480
coxmol: Writing XMOL coordinates into file SIESTA.xyz
siesta: ******************** Simulation parameters ****************************
siesta:
siesta: The following are some of the parameters of the simulation.
siesta: A complete list of the parameters used, including default values,
siesta: can be found in file out.fdf
siesta:
redata: Spin configuration = none
redata: Number of spin components = 1
redata: Time-Reversal Symmetry = T
redata: Spin-spiral = F
redata: Long output = F
redata: Number of Atomic Species = 1
redata: Charge density info will appear in .RHO file
redata: Write Mulliken Pop. = Atomic and Orbital charges
redata: Matel table size (NRTAB) = 1024
redata: Mesh Cutoff = 300.0000 Ry
redata: Net charge of the system = 0.0000 |e|
redata: Min. number of SCF Iter = 0
redata: Max. number of SCF Iter = 300
redata: SCF convergence failure will abort job
redata: SCF mix quantity = Hamiltonian
redata: Mix DM or H after convergence = F
redata: Recompute H after scf cycle = F
redata: Mix DM in first SCF step = T
redata: Write Pulay info on disk = F
redata: New DM Mixing Weight = 0.0300
redata: New DM Occupancy tolerance = 0.000000000001
redata: No kicks to SCF
redata: DM Mixing Weight for Kicks = 0.5000
redata: Require Harris convergence for SCF = F
redata: Harris energy tolerance for SCF = 0.000100 eV
redata: Require DM convergence for SCF = T
redata: DM tolerance for SCF = 0.000010
redata: Require EDM convergence for SCF = F
redata: EDM tolerance for SCF = 0.001000 eV
redata: Require H convergence for SCF = T
redata: Hamiltonian tolerance for SCF = 0.001000 eV
redata: Require (free) Energy convergence for SCF = F
redata: (free) Energy tolerance for SCF = 0.000100 eV
redata: Using Saved Data (generic) = F
redata: Use continuation files for DM = T
redata: Neglect nonoverlap interactions = F
redata: Method of Calculation = Diagonalization
redata: Electronic Temperature = 299.9869 K
redata: Fix the spin of the system = F
redata: Dynamics option = Single-point calculation
mix.SCF: Pulay mixing = Pulay
mix.SCF: Variant = stable
mix.SCF: History steps = 5
mix.SCF: Linear mixing weight = 0.030000
mix.SCF: Mixing weight = 0.030000
mix.SCF: SVD condition = 0.1000E-07
redata: Save all siesta data in one NC = F
redata: ***********************************************************************
%block SCF.Mixers
Pulay
%endblock SCF.Mixers
%block SCF.Mixer.Pulay
# Mixing method
method pulay
variant stable
# Mixing options
weight 0.0300
weight.linear 0.0300
history 5
%endblock SCF.Mixer.Pulay
DM_history_depth set to one: no extrapolation allowed by default for geometry
relaxation
Size of DM history Fstack: 1
Total number of electrons: 330.000000
Total ionic charge: 330.000000
* ProcessorY, Blocksize: 9 5
* Orbital distribution balance (max,min): 5 5
Kpoints in: 15 . Kpoints trimmed: 13
siesta: k-grid: Number of k-points = 13
siesta: k-grid: Cutoff (effective) = 7.296 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 5 0 0 0.000
siesta: k-grid: 0 5 0 0.000
siesta: k-grid: 0 0 1 0.000
diag: Algorithm = Expert
diag: Parallel over k = F
diag: Use parallel 2D distribution = T
diag: Parallel block-size = 5
diag: Parallel distribution = 9 x 10
diag: Used triangular part = Lower
diag: Absolute tolerance = 0.100E-15
diag: Orthogonalization factor = 0.100E-05
diag: Memory factor = 1.0000
Using current reciprocal lattice vectors for BandLinesScale
Beware any cell changes by the end of the run
Using current reciprocal lattice vectors for BandLinesScale
Beware any cell changes by the end of the run
superc: Internal auxiliary supercell: 9 x 9 x 1 = 81
superc: Number of atoms, orbitals, and projectors: 2430 36450 38880
siesta: Constraint (vector): C/3
ts: **************************************************************
ts: Save H and S matrices = F
ts: Save DM and EDM matrices = F
ts: Fix Hartree potential = F
ts: Only save the overlap matrix S = F
ts: **************************************************************
************************ Begin: TS CHECKS AND WARNINGS ************************
************************ End: TS CHECKS AND WARNINGS **************************
====================================
Single-point calculation
====================================
superc: Internal auxiliary supercell: 9 x 9 x 1 = 81
superc: Number of atoms, orbitals, and projectors: 2430 36450 38880
outcell: Unit cell vectors (Ang):
2.918350 0.000000 0.000000
-1.459175 2.527365 0.000000
0.000000 0.000000 79.101864
outcell: Cell vector modules (Ang) : 2.918350 2.918350 79.101864
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 583.4345
<dSpData1D:S at geom step 0
<sparsity:sparsity for geom step 0
nrows_g=450 nrows=5 sparsity=.0299 nnzs=6046, refcount: 7>
<dData1D:(new from dSpData1D) n=6046, refcount: 1>
refcount: 1>
new_DM -- step: 1
Initializing Density Matrix...
Attempting to read DM from file... Failed...
DM filled with atomic data:
<dSpData2D:DM initialized from atoms
<sparsity:sparsity for geom step 0
nrows_g=450 nrows=5 sparsity=.0299 nnzs=6046, refcount: 8>
<dData2D:DM n=6046 m=1, refcount: 1>
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 37
399
New grid distribution: 1
1 1: 15 1: 2 1: 44
2 1: 15 1: 2 45: 88
3 1: 15 1: 2 89: 131
4 1: 15 1: 2 132: 174
5 1: 15 1: 2 175: 217
6 1: 15 1: 2 218: 260
7 1: 15 1: 2 261: 303
8 1: 15 1: 2 304: 346
9 1: 15 1: 2 347: 389
10 1: 15 1: 2 390: 432
11 1: 15 3: 4 1: 44
12 1: 15 3: 4 45: 88
13 1: 15 3: 4 89: 131
14 1: 15 3: 4 132: 174
15 1: 15 3: 4 175: 217
16 1: 15 3: 4 218: 260
17 1: 15 3: 4 261: 303
18 1: 15 3: 4 304: 346
19 1: 15 3: 4 347: 389
20 1: 15 3: 4 390: 432
21 1: 15 5: 6 1: 44
22 1: 15 5: 6 45: 88
23 1: 15 5: 6 89: 131
24 1: 15 5: 6 132: 174
25 1: 15 5: 6 175: 217
26 1: 15 5: 6 218: 260
27 1: 15 5: 6 261: 303
28 1: 15 5: 6 304: 346
29 1: 15 5: 6 347: 389
30 1: 15 5: 6 390: 432
31 1: 15 7: 8 1: 44
32 1: 15 7: 8 45: 88
33 1: 15 7: 8 89: 131
34 1: 15 7: 8 132: 174
35 1: 15 7: 8 175: 217
36 1: 15 7: 8 218: 260
37 1: 15 7: 8 261: 303
38 1: 15 7: 8 304: 346
39 1: 15 7: 8 347: 389
40 1: 15 7: 8 390: 432
41 1: 15 9: 10 1: 44
42 1: 15 9: 10 45: 88
43 1: 15 9: 10 89: 131
44 1: 15 9: 10 132: 174
45 1: 15 9: 10 175: 217
46 1: 15 9: 10 218: 260
47 1: 15 9: 10 261: 303
48 1: 15 9: 10 304: 346
49 1: 15 9: 10 347: 389
50 1: 15 9: 10 390: 432
51 1: 15 11: 12 1: 44
52 1: 15 11: 12 45: 88
53 1: 15 11: 12 89: 131
54 1: 15 11: 12 132: 174
55 1: 15 11: 12 175: 217
56 1: 15 11: 12 218: 260
57 1: 15 11: 12 261: 303
58 1: 15 11: 12 304: 346
59 1: 15 11: 12 347: 389
60 1: 15 11: 12 390: 432
61 1: 15 13: 13 1: 44
62 1: 15 13: 13 45: 88
63 1: 15 13: 13 89: 131
64 1: 15 13: 13 132: 174
65 1: 15 13: 13 175: 217
66 1: 15 13: 13 218: 260
67 1: 15 13: 13 261: 303
68 1: 15 13: 13 304: 346
69 1: 15 13: 13 347: 389
70 1: 15 13: 13 390: 432
71 1: 15 14: 14 1: 44
72 1: 15 14: 14 45: 88
73 1: 15 14: 14 89: 131
74 1: 15 14: 14 132: 174
75 1: 15 14: 14 175: 217
76 1: 15 14: 14 218: 260
77 1: 15 14: 14 261: 303
78 1: 15 14: 14 304: 346
79 1: 15 14: 14 347: 389
80 1: 15 14: 14 390: 432
81 1: 15 15: 15 1: 44
82 1: 15 15: 15 45: 88
83 1: 15 15: 15 89: 131
84 1: 15 15: 15 132: 174
85 1: 15 15: 15 175: 217
86 1: 15 15: 15 218: 260
87 1: 15 15: 15 261: 303
88 1: 15 15: 15 304: 346
89 1: 15 15: 15 347: 389
90 1: 15 15: 15 390: 432
InitMesh: MESH = 30 x 30 x 864 = 777600
InitMesh: (bp) = 15 x 15 x 432 = 97200
InitMesh: Mesh cutoff (required, used) = 300.000 329.728 Ry
ExtMesh (bp) on 0 = 127 x 114 x 144 = 2084832
New grid distribution: 2
1 1: 15 1: 8 1: 35
2 1: 15 1: 5 356: 368
3 1: 7 6: 15 95: 107
4 1: 15 1: 5 192: 203
5 1: 15 1: 5 179: 191
6 1: 15 1: 8 217: 225
7 1: 15 1: 7 263: 271
8 1: 15 1: 5 83: 94
9 1: 15 1: 5 382: 394
10 1: 15 1: 5 395: 432
11 1: 7 6: 15 49: 61
12 1: 15 1: 5 62: 73
13 1: 15 1: 8 120: 128
14 1: 7 6: 15 356: 368
15 1: 15 1: 5 204: 216
16 1: 15 1: 5 238: 249
17 8: 15 6: 15 382: 394
18 1: 15 1: 5 297: 309
19 1: 7 6: 15 153: 165
20 1: 15 1: 5 272: 283
21 1: 15 1: 5 343: 355
22 1: 15 1: 8 74: 82
23 8: 15 6: 15 108: 119
24 1: 15 1: 5 141: 152
25 9: 15 6: 15 179: 191
26 1: 15 1: 5 226: 237
27 8: 15 6: 15 284: 296
28 1: 15 1: 5 318: 330
29 9: 15 6: 15 369: 381
30 1: 15 1: 5 331: 342
31 8: 15 6: 15 36: 48
32 8: 15 6: 15 49: 61
33 8: 15 6: 15 95: 107
34 1: 15 1: 5 369: 381
35 8: 15 6: 15 192: 203
36 1: 15 1: 5 129: 140
37 1: 15 1: 5 250: 262
38 9: 15 6: 15 297: 309
39 1: 15 1: 5 108: 119
40 8: 15 6: 15 395: 432
41 1: 15 9: 15 1: 35
42 1: 15 1: 5 284: 296
43 9: 15 6: 15 141: 152
44 1: 8 6: 15 141: 152
45 1: 15 1: 5 49: 61
46 1: 15 9: 15 217: 225
47 1: 15 8: 15 263: 271
48 9: 15 6: 15 331: 342
49 1: 15 1: 5 153: 165
50 1: 7 6: 15 395: 432
51 1: 15 9: 15 310: 317
52 1: 8 6: 15 62: 73
53 1: 15 1: 5 95: 107
54 8: 15 6: 15 153: 165
55 1: 7 6: 15 204: 216
56 9: 15 6: 15 238: 249
57 1: 8 6: 15 297: 309
58 1: 15 1: 5 166: 178
59 1: 7 6: 15 382: 394
60 1: 7 6: 15 129: 140
61 1: 15 1: 5 36: 48
62 1: 7 6: 15 83: 94
63 1: 15 9: 15 120: 128
64 8: 15 6: 15 166: 178
65 1: 8 6: 15 179: 191
66 8: 15 6: 15 226: 237
67 1: 7 6: 15 284: 296
68 1: 7 6: 15 343: 355
69 8: 15 6: 15 343: 355
70 9: 15 6: 15 62: 73
71 1: 7 6: 15 36: 48
72 8: 15 6: 15 83: 94
73 1: 15 1: 8 310: 317
74 1: 7 6: 15 166: 178
75 1: 7 6: 15 192: 203
76 8: 15 6: 15 250: 262
77 1: 7 6: 15 250: 262
78 1: 8 6: 15 331: 342
79 1: 8 6: 15 369: 381
80 1: 7 6: 15 226: 237
81 8: 15 6: 15 318: 330
82 1: 15 9: 15 74: 82
83 1: 7 6: 15 108: 119
84 8: 15 6: 15 129: 140
85 8: 15 6: 15 204: 216
86 1: 8 6: 15 238: 249
87 1: 7 6: 15 272: 283
88 1: 7 6: 15 318: 330
89 8: 15 6: 15 356: 368
90 8: 15 6: 15 272: 283
New grid distribution: 3
1 1: 15 1: 8 1: 13
2 1: 8 6: 15 28: 41
3 9: 15 6: 15 359: 372
4 1: 15 1: 5 146: 159
5 9: 15 6: 15 66: 79
6 1: 15 1: 5 241: 254
7 1: 15 1: 8 269: 278
8 1: 15 1: 5 293: 306
9 1: 15 1: 5 402: 415
10 1: 15 1: 5 416: 432
11 9: 15 6: 15 402: 415
12 1: 15 1: 5 66: 79
13 1: 15 1: 8 108: 117
14 1: 15 1: 5 307: 320
15 1: 15 1: 5 175: 188
16 9: 15 6: 15 279: 292
17 1: 15 1: 5 255: 268
18 1: 15 1: 8 321: 330
19 9: 15 6: 15 203: 216
20 1: 15 1: 5 388: 401
21 1: 8 6: 15 14: 27
22 1: 15 1: 8 56: 65
23 9: 15 6: 15 118: 131
24 9: 15 6: 15 160: 174
25 9: 15 6: 15 175: 188
26 1: 15 1: 8 217: 226
27 1: 15 1: 5 279: 292
28 1: 8 6: 15 331: 344
29 1: 15 1: 5 160: 174
30 1: 8 6: 15 402: 415
31 1: 15 1: 5 118: 131
32 9: 15 6: 15 80: 93
33 1: 15 1: 5 94: 107
34 1: 8 6: 15 160: 174
35 1: 8 6: 15 189: 202
36 9: 15 6: 15 241: 254
37 1: 8 6: 15 293: 306
38 9: 15 6: 15 293: 306
39 9: 15 6: 15 373: 387
40 8: 15 6: 15 416: 432
41 1: 15 9: 15 1: 13
42 1: 15 9: 15 56: 65
43 1: 8 6: 15 94: 107
44 9: 15 6: 15 94: 107
45 1: 15 1: 5 373: 387
46 1: 15 1: 5 132: 145
47 1: 8 6: 15 279: 292
48 9: 15 6: 15 331: 344
49 1: 8 6: 15 373: 387
50 1: 8 6: 15 388: 401
51 1: 15 1: 5 80: 93
52 9: 15 6: 15 42: 55
53 1: 8 6: 15 80: 93
54 1: 8 6: 15 132: 145
55 1: 15 1: 5 203: 216
56 9: 15 6: 15 227: 240
57 1: 15 1: 5 227: 240
58 9: 15 6: 15 345: 358
59 1: 8 6: 15 359: 372
60 1: 7 6: 15 416: 432
61 1: 15 1: 5 28: 41
62 1: 8 6: 15 42: 55
63 1: 8 6: 15 118: 131
64 9: 15 6: 15 146: 159
65 9: 15 6: 15 189: 202
66 1: 15 9: 15 217: 226
67 1: 15 9: 15 269: 278
68 1: 8 6: 15 307: 320
69 1: 8 6: 15 227: 240
70 1: 15 1: 5 189: 202
71 9: 15 6: 15 28: 41
72 1: 8 6: 15 66: 79
73 1: 15 1: 5 345: 358
74 1: 8 6: 15 146: 159
75 1: 15 1: 5 42: 55
76 9: 15 6: 15 255: 268
77 1: 8 6: 15 255: 268
78 1: 15 1: 5 14: 27
79 1: 8 6: 15 345: 358
80 9: 15 6: 15 388: 401
81 1: 8 6: 15 241: 254
82 1: 15 1: 5 359: 372
83 1: 15 9: 15 108: 117
84 9: 15 6: 15 132: 145
85 1: 8 6: 15 203: 216
86 1: 15 1: 5 331: 344
87 9: 15 6: 15 14: 27
88 9: 15 6: 15 307: 320
89 1: 8 6: 15 175: 188
90 1: 15 9: 15 321: 330
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 127 x 120 x 135 = 2057400
PhiOnMesh: Number of (b)points on node 0 = 4200
PhiOnMesh: nlist on node 0 = 261962
stepf: Fermi-Dirac step function
siesta: Program's energy decomposition (eV):
siesta: Ebs = -5275.732812
siesta: Eions = 33121.289284
siesta: Ena = 1092.908409
siesta: Ekin = 18210.266867
siesta: Enl = -9217.755447
siesta: Eso = 0.000000
siesta: Eldau = 0.000000
siesta: DEna = 281.354069
siesta: DUscf = 42.552194
siesta: DUext = 0.000000
siesta: Enegf = 0.000000
siesta: Exc = -4226.730096
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Emeta = 0.000000
siesta: Emolmec = 0.000000
siesta: Ekinion = 0.000000
siesta: Eharris = -26834.058169
siesta: Etot = -26938.693288
siesta: FreeEng = -26938.706073
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax
Ef(eV) dHmax(eV)
scf: 1 -26834.058169 -26938.693288 -26938.706073 1.321975
-3.543943 61.430812
timer: Routine,Calls,Time,% = IterSCF 1 14.486 48.38
scf: 2 -22842.115196 -25681.583820 -25681.622927 0.447296
-3.329920495.134343
scf: 3 -26870.028494 -26956.615728 -26956.628162 0.421715
-3.633117 22.793310
scf: 4 -26959.844075 -26958.627599 -26958.639844 0.026547
-3.666532 10.506414
scf: 5 -26960.784204 -26960.586261 -26960.599217 0.087994
-3.765664 9.753141
scf: 6 -26961.961993 -26962.009316 -26962.021369 0.050259
-3.857206 8.948848
scf: 7 -26964.641970 -26963.909013 -26963.926533 0.071680
-3.973237 6.500407
scf: 8 -26965.547655 -26964.994943 -26965.012588 0.057119
-4.080387 4.277163
scf: 9 -26966.199413 -26965.664206 -26965.681480 0.059753
-4.194820 4.635765
scf: 10 -26965.758942 -26965.722000 -26965.739135 0.003124
-4.198003 3.033971
scf: 11 -26965.959890 -26965.850327 -26965.867590 0.021010
-4.239959 2.583696
scf: 12 -26965.952697 -26965.905972 -26965.923400 0.009333
-4.256230 1.566827
scf: 13 -26965.949082 -26965.943315 -26965.961016 0.010853
-4.272220 0.807309
scf: 14 -26965.935842 -26965.942115 -26965.959761 0.002759
-4.267299 0.294969
scf: 15 -26965.963160 -26965.953864 -26965.971740 0.005851
-4.275836 0.185246
scf: 16 -26965.955229 -26965.954589 -26965.972480 0.001528
-4.275096 0.133728
scf: 17 -26965.959412 -26965.957172 -26965.975170 0.002520
-4.278666 0.096078
scf: 18 -26965.957563 -26965.957384 -26965.975390 0.000947
-4.278249 0.094000
scf: 19 -26965.959840 -26965.958775 -26965.976888 0.003356
-4.280437 0.042394
scf: 20 -26965.959170 -26965.958985 -26965.977132 0.001098
-4.281097 0.025407
scf: 21 -26965.959060 -26965.959024 -26965.977177 0.000444
-4.281094 0.040761
scf: 22 -26965.959215 -26965.959130 -26965.977311 0.001047
-4.281597 0.026256
scf: 23 -26965.959222 -26965.959187 -26965.977400 0.001248
-4.282132 0.027167
scf: 24 -26965.959205 -26965.959199 -26965.977428 0.000764
-4.282345 0.018172
scf: 25 -26965.959210 -26965.959205 -26965.977445 0.000627
-4.282461 0.013991
scf: 26 -26965.959228 -26965.959218 -26965.977466 0.000751
-4.282509 0.011625
scf: 27 -26965.959200 -26965.959212 -26965.977473 0.000866
-4.282638 0.024117
scf: 28 -26965.959222 -26965.959218 -26965.977479 0.000040
-4.282621 0.006761
scf: 29 -26965.959228 -26965.959223 -26965.977483 0.000046
-4.282593 0.007265
scf: 30 -26965.959227 -26965.959225 -26965.977488 0.000305
-4.282609 0.006356
scf: 31 -26965.959237 -26965.959231 -26965.977495 0.000368
-4.282606 0.006618
scf: 32 -26965.959244 -26965.959238 -26965.977505 0.000548
-4.282595 0.007576
scf: 33 -26965.959256 -26965.959248 -26965.977514 0.000573
-4.282552 0.006875
scf: 34 -26965.959240 -26965.959244 -26965.977509 0.000410
-4.282565 0.005822
scf: 35 -26965.959246 -26965.959245 -26965.977510 0.000099
-4.282567 0.007764
scf: 36 -26965.959255 -26965.959250 -26965.977516 0.000495
-4.282540 0.004050
scf: 37 -26965.959256 -26965.959253 -26965.977519 0.000270
-4.282523 0.002869
scf: 38 -26965.959255 -26965.959254 -26965.977520 0.000097
-4.282524 0.002571
scf: 39 -26965.959253 -26965.959253 -26965.977519 0.000080
-4.282540 0.002366
scf: 40 -26965.959256 -26965.959255 -26965.977521 0.000209
-4.282549 0.001478
scf: 41 -26965.959256 -26965.959255 -26965.977521 0.000095
-4.282547 0.001946
scf: 42 -26965.959255 -26965.959255 -26965.977521 0.000008
-4.282555 0.001461
scf: 43 -26965.959256 -26965.959256 -26965.977522 0.000212
-4.282573 0.001424
scf: 44 -26965.959256 -26965.959256 -26965.977524 0.000329
-4.282607 0.001476
scf: 45 -26965.959256 -26965.959256 -26965.977524 0.000016
-4.282606 0.000947
scf: 46 -26965.959256 -26965.959256 -26965.977524 0.000008
-4.282608 0.001199
scf: 47 -26965.959256 -26965.959256 -26965.977524 0.000097
-4.282624 0.001388
scf: 48 -26965.959256 -26965.959256 -26965.977524 0.000133
-4.282650 0.001126
scf: 49 -26965.959255 -26965.959255 -26965.977525 0.000169
-4.282699 0.001109
scf: 50 -26965.959256 -26965.959255 -26965.977525 0.000068
-4.282687 0.001143
scf: 51 -26965.959255 -26965.959255 -26965.977525 0.000055
-4.282706 0.001089
scf: 52 -26965.959255 -26965.959255 -26965.977525 0.000143
-4.282741 0.001073
scf: 53 -26965.959255 -26965.959255 -26965.977525 0.000047
-4.282729 0.001080
scf: 54 -26965.959254 -26965.959254 -26965.977526 0.000195
-4.282786 0.000874
scf: 55 -26965.959255 -26965.959254 -26965.977526 0.000008
-4.282779 0.000863
SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000077621
max |H_out - H_in| (eV) : 0.0008632157
SCF cycle converged after 55 iterations
Using DM_out to compute the final energy and forces
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 37
399
siesta: E_KS(eV) = -26965.9593
siesta: E_KS - E_eggbox = -26965.9593
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 0.000000 0.000000 -0.000000
----------------------------------------
Max 0.357952
Res 0.057092 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.357952 constrained
Stress-tensor-Voigt (kbar): -79.39 -79.45 -77.50 -0.05
-0.00 0.00
(Free)E + p*V (eV/cell) -26937.2902
Target enthalpy (eV/cell) -26965.9775
siesta: Stress tensor (static) (eV/Ang**3):
-0.049552 -0.000031 0.000001
-0.000031 -0.049588 -0.000000
0.000001 -0.000000 -0.048369
siesta: Pressure (static): 78.77943021 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.049552 -0.000031 0.000001
-0.000031 -0.049588 -0.000000
0.000001 -0.000000 -0.048369
siesta: Pressure (total): 78.77943021 kBar
mulliken: Atomic and Orbital Populations:
Species: Au
Atom Qatom Qorb
6s 6s 5dxy 5dyz 5dz2 5dxz 5dx2-y2 5dxy
5dyz 5dz2 5dxz 5dx2-y2 6Ppy 6Ppz 6Ppx
1 11.097 0.465 0.471 1.938 1.932 1.925 1.932 1.938 -0.014
0.014 0.007 0.014 -0.014 0.191 0.107 0.191
2 10.925 -0.432 1.059 1.958 1.962 1.940 1.962 1.958 -0.025
-0.016 -0.029 -0.016 -0.025 0.215 0.201 0.215
3 10.987 -0.373 1.048 1.953 1.952 1.941 1.952 1.954 -0.022
-0.015 -0.028 -0.015 -0.022 0.224 0.212 0.224
4 10.988 -0.380 1.053 1.953 1.957 1.941 1.957 1.953 -0.023
-0.014 -0.028 -0.014 -0.023 0.217 0.222 0.217
5 11.005 -0.345 1.041 1.953 1.949 1.947 1.949 1.953 -0.021
-0.015 -0.028 -0.015 -0.021 0.224 0.213 0.224
6 10.998 -0.352 1.039 1.953 1.954 1.944 1.954 1.953 -0.022
-0.015 -0.028 -0.015 -0.022 0.219 0.219 0.219
7 11.000 -0.350 1.036 1.953 1.954 1.943 1.954 1.953 -0.022
-0.015 -0.028 -0.015 -0.022 0.221 0.219 0.221
8 11.000 -0.351 1.037 1.953 1.953 1.943 1.953 1.953 -0.022
-0.015 -0.028 -0.015 -0.022 0.220 0.220 0.220
9 10.999 -0.352 1.038 1.953 1.953 1.943 1.953 1.953 -0.022
-0.015 -0.028 -0.015 -0.022 0.220 0.220 0.220
10 11.002 -0.346 1.037 1.953 1.951 1.944 1.951 1.953 -0.022
-0.015 -0.028 -0.015 -0.022 0.221 0.217 0.221
11 10.998 -0.354 1.038 1.953 1.954 1.943 1.954 1.953 -0.022
-0.015 -0.028 -0.015 -0.022 0.219 0.221 0.219
12 11.002 -0.348 1.036 1.952 1.952 1.943 1.952 1.952 -0.022
-0.015 -0.028 -0.015 -0.022 0.221 0.219 0.221
13 10.998 -0.353 1.038 1.953 1.954 1.943 1.954 1.953 -0.022
-0.015 -0.028 -0.015 -0.022 0.219 0.221 0.219
14 11.001 -0.349 1.037 1.952 1.952 1.944 1.952 1.952 -0.022
-0.015 -0.028 -0.015 -0.022 0.221 0.218 0.221
15 11.000 -0.351 1.037 1.953 1.953 1.943 1.953 1.953 -0.022
-0.015 -0.028 -0.015 -0.022 0.220 0.220 0.220
16 11.000 -0.351 1.037 1.953 1.953 1.943 1.953 1.953 -0.022
-0.015 -0.028 -0.015 -0.022 0.220 0.220 0.220
17 11.001 -0.349 1.037 1.952 1.952 1.944 1.952 1.952 -0.022
-0.015 -0.028 -0.015 -0.022 0.221 0.218 0.221
18 10.998 -0.353 1.038 1.953 1.954 1.943 1.954 1.953 -0.022
-0.015 -0.028 -0.015 -0.022 0.219 0.221 0.219
19 11.002 -0.348 1.036 1.952 1.952 1.943 1.952 1.952 -0.022
-0.015 -0.028 -0.015 -0.022 0.221 0.219 0.221
20 10.998 -0.354 1.038 1.953 1.954 1.943 1.954 1.953 -0.022
-0.015 -0.028 -0.015 -0.022 0.219 0.221 0.219
21 11.002 -0.346 1.037 1.953 1.951 1.944 1.951 1.953 -0.022
-0.015 -0.028 -0.015 -0.022 0.221 0.217 0.221
22 10.999 -0.352 1.038 1.953 1.953 1.943 1.953 1.953 -0.022
-0.015 -0.028 -0.015 -0.022 0.220 0.220 0.220
23 11.000 -0.351 1.037 1.953 1.953 1.943 1.953 1.953 -0.022
-0.015 -0.028 -0.015 -0.022 0.220 0.220 0.220
24 11.000 -0.350 1.036 1.953 1.954 1.943 1.954 1.953 -0.022
-0.015 -0.028 -0.015 -0.022 0.221 0.219 0.221
25 10.998 -0.352 1.039 1.953 1.954 1.944 1.954 1.953 -0.022
-0.015 -0.028 -0.015 -0.022 0.219 0.219 0.219
26 11.005 -0.345 1.041 1.953 1.949 1.947 1.949 1.953 -0.021
-0.015 -0.028 -0.015 -0.021 0.224 0.213 0.224
27 10.988 -0.380 1.053 1.953 1.957 1.941 1.957 1.953 -0.023
-0.014 -0.028 -0.014 -0.023 0.217 0.222 0.217
28 10.987 -0.373 1.048 1.953 1.952 1.941 1.952 1.954 -0.022
-0.015 -0.028 -0.015 -0.022 0.224 0.212 0.224
29 10.925 -0.432 1.059 1.958 1.962 1.940 1.962 1.958 -0.025
-0.016 -0.029 -0.016 -0.025 0.215 0.201 0.215
30 11.097 0.465 0.471 1.938 1.932 1.925 1.932 1.938 -0.014
0.014 0.007 0.014 -0.014 0.191 0.107 0.191
mulliken: Qtot = 330.000
outcell: Unit cell vectors (Ang):
2.918350 0.000000 0.000000
-1.459175 2.527365 0.000000
0.000000 0.000000 79.101864
outcell: Cell vector modules (Ang) : 2.918350 2.918350 79.101864
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 583.4345
coxmol: Writing XMOL coordinates into file SIESTA.xyz
Computing bands...
siesta: Eigenvalues (eV):
ik is eps
1 1 -11.28 -11.26 -11.23 -11.18 -11.11 -11.04 -10.95 -10.91 -10.89 -10.87
-10.87 -10.84 -10.80 -10.78 -10.76 -10.71 -10.70 -10.67 -10.63 -10.62
-10.59 -10.58 -10.57 -10.56 -10.54 -10.51 -10.50 -10.46 -10.45 -10.40
-10.39 -10.33 -10.32 -10.27 -10.26 -10.23 -10.17 -10.08 -9.99 -9.92
-9.88 -9.82 -9.72 -9.60 -9.48 -9.38 -9.31 -9.24 -9.16 -9.07
-8.99 -8.92 -8.86 -8.83 -8.80 -8.77 -8.76 -8.75 -8.73 -8.73
-8.72 -8.70 -8.69 -8.65 -8.64 -8.59 -8.59 -8.53 -8.49 -8.45
-8.42 -8.37 -8.35 -8.33 -8.28 -8.24 -8.19 -8.16 -8.10 -8.08
-7.98 -7.97 -7.92 -7.85 -7.81 -7.73 -7.72 -7.64 -7.61 -7.53
-7.48 -7.44 -7.35 -7.35 -7.25 -7.22 -7.15 -7.10 -7.07 -6.98
-6.95 -6.89 -6.87 -6.79 -6.77 -6.71 -6.68 -6.61 -6.60 -6.53
-6.50 -6.47 -6.45 -6.45 -6.44 -6.43 -6.43 -6.42 -6.42 -6.41
-6.39 -6.38 -6.37 -6.37 -6.36 -6.34 -6.33 -6.32 -6.32 -6.32
-6.30 -6.28 -6.26 -6.26 -6.26 -6.25 -6.24 -6.24 -6.24 -6.23
-6.23 -6.21 -6.18 -6.17 -6.12 -6.07 -6.05 -6.03 -5.99 -5.98
-5.97 -5.92 -5.81 -5.72 -5.72 -5.71 -5.63 -5.57 -5.57 -5.55
-5.54 -5.51 -5.42 -5.26 -5.01 -4.70 -4.37 -4.02 -3.66 -3.29
-2.91 -2.53 -2.16 -1.80 -1.47 -1.17 -0.90 -0.64 -0.38 -0.10
-0.03 -0.00 0.02 0.08 0.17 0.27 0.40 0.45 0.55 0.60
0.76 0.97 1.20 1.46 1.73 2.01 2.32 2.62 2.94 3.23
3.50 3.76 3.99 4.09 4.28 4.41 4.69 4.80 5.09 5.27
5.49 5.76 5.93 6.19 6.44 6.57 6.89 7.01 7.19 7.37
7.55 8.00 8.14 8.19 8.28 8.36 8.40 8.53 8.55 8.69
8.74 8.94 9.10 9.17 9.43 9.60 9.71 10.01 10.12 10.32
10.63 10.65 11.01 11.11 11.37 11.57 11.74 12.01 12.13 12.46
12.51 12.91 12.95 13.31 13.47 13.71 14.00 14.11 14.50 14.52
14.89 15.03 15.25 15.49 15.59 15.89 15.89 16.14 16.21 16.33
16.42 16.46 16.52 16.64 16.77 16.91 17.06 17.25 17.47 17.71
17.89 17.96 17.99 18.17 18.23 18.39 18.59 18.63 18.88 19.06
19.18 19.48 19.60 19.84 20.13 20.23 20.64 20.74 21.09 21.35
21.54 21.75 21.98 22.31 22.36 22.76 23.03 23.23 23.49 23.79
24.05 24.11 24.28 24.37 24.45 24.55 24.71 24.82 25.03 25.08
25.17 25.52 25.61 25.81 26.04 26.31 26.55 26.63 27.16 27.27
27.37 27.99 28.02 28.30 28.76 28.85 29.28 29.60 30.31 30.49
31.39 31.45 31.82 32.42 32.48 32.60 33.51 33.57 33.66 34.39
34.74 34.90 35.98 36.29 37.30 37.71 38.68 38.74 39.05 39.49
39.94 40.12 40.40 40.73 40.93 41.35 41.58 41.93 42.01 42.17
42.44 42.49 42.55 42.65 42.80 42.81 42.97 43.00 43.02 43.23
43.51 43.60 43.70 43.82 44.02 44.16 44.29 44.60 44.62 45.08
45.17 45.31 45.53 45.62 46.10 46.19 46.32 46.61 46.76 46.81
47.23 47.30 47.57 47.64 47.80 47.90 48.05 48.11 48.17 48.37
48.78 48.89 48.95 49.09 49.35 49.45 49.76 49.92 50.11 50.61
50.69 50.98 51.28 51.78 51.89 52.01 52.43 52.80 52.85 53.16
53.34 53.44 53.62 53.93 54.05 54.25 54.56 54.78 54.88 55.01
55.59 56.13 58.45 59.57 64.08 68.41 71.91 80.31 81.66 90.95
2 1 -12.68 -12.66 -12.62 -12.56 -12.48 -12.39 -12.28 -12.17 -12.04 -11.90
-11.75 -11.59 -11.43 -11.27 -11.10 -10.95 -10.81 -10.70 -10.62 -10.57
-10.54 -10.51 -10.49 -10.46 -10.43 -10.39 -10.37 -10.34 -10.08 -10.08
-9.73 -9.71 -9.67 -9.61 -9.55 -9.48 -9.42 -9.35 -9.33 -9.30
-9.29 -9.26 -9.26 -9.25 -9.25 -9.23 -9.21 -9.20 -9.17 -9.14
-9.13 -9.10 -9.08 -9.05 -9.02 -9.00 -8.97 -8.92 -8.92 -8.78
-8.73 -8.68 -8.66 -8.65 -8.60 -8.59 -8.54 -8.53 -8.49 -8.48
-8.48 -8.48 -8.47 -8.47 -8.45 -8.45 -8.44 -8.44 -8.41 -8.41
-8.37 -8.36 -8.36 -8.31 -8.31 -8.29 -8.25 -8.24 -8.23 -8.19
-8.18 -8.18 -8.14 -8.13 -8.11 -8.10 -8.10 -8.10 -8.09 -8.07
-8.06 -8.05 -8.04 -8.03 -8.00 -7.97 -7.96 -7.95 -7.94 -7.92
-7.89 -7.89 -7.86 -7.83 -7.83 -7.80 -7.78 -7.76 -7.76 -7.75
-7.74 -7.72 -7.69 -7.68 -7.62 -7.62 -7.56 -7.55 -7.49 -7.47
-7.43 -7.40 -7.37 -7.31 -7.31 -7.25 -7.23 -7.20 -7.15 -7.13
-7.11 -7.07 -7.03 -7.03 -6.99 -6.95 -6.91 -6.91 -6.86 -6.80
-6.77 -6.72 -6.65 -6.62 -6.56 -6.48 -6.45 -6.40 -6.33 -6.27
-6.26 -6.20 -6.16 -6.13 -6.07 -6.05 -6.05 -5.85 -5.63 -5.39
-5.13 -4.87 -4.58 -4.27 -3.94 -3.58 -3.19 -2.77 -2.33 -1.87
-1.61 -0.73 -0.19 0.39 1.00 1.64 2.31 2.99 3.68 4.39
5.11 5.84 6.57 7.29 7.98 8.53 8.60 8.66 8.74 8.80
8.94 9.07 9.11 9.29 9.49 9.67 9.72 9.94 10.19 10.36
10.47 10.72 10.97 11.11 11.30 11.55 11.78 11.89 11.93 11.94
12.00 12.10 12.18 12.23 12.39 12.42 12.56 12.65 12.76 12.81
12.97 13.14 13.21 13.27 13.47 13.55 13.71 13.75 13.97 14.05
14.11 14.24 14.36 14.55 14.69 14.88 15.04 15.15 15.39 15.42
15.75 15.75 16.13 16.20 16.51 16.75 16.90 17.29 17.33 17.68
17.87 18.07 18.35 18.44 18.74 18.79 19.03 19.10 19.22 19.37
19.57 19.71 20.09 20.11 20.16 20.23 20.33 20.46 20.61 20.77
20.89 21.01 21.18 21.39 21.54 21.62 21.78 22.05 22.19 22.37
22.45 22.74 22.84 23.19 23.30 23.71 23.81 24.29 24.37 24.93
24.96 25.57 25.61 26.19 26.32 26.79 26.89 27.02 27.06 27.33
27.34 27.52 27.61 27.64 27.68 27.68 27.97 28.02 28.19 28.21
28.28 28.41 28.42 28.50 28.58 28.79 28.90 29.04 29.31 29.42
29.53 29.65 29.79 29.81 29.94 29.96 30.05 30.24 30.33 30.44
30.63 30.79 30.90 31.07 31.08 31.12 31.43 31.55 31.67 31.83
31.94 32.07 32.36 32.49 32.50 32.60 32.92 32.99 33.19 33.21
33.24 33.45 33.57 33.60 33.65 33.72 33.92 33.98 34.24 34.42
34.47 34.60 34.76 34.77 34.95 35.02 35.06 35.38 35.51 35.58
35.73 35.75 36.03 36.06 36.15 36.23 36.27 36.33 36.39 36.44
36.52 36.59 36.61 36.71 36.82 36.93 36.93 37.03 37.16 37.28
37.39 37.62 37.65 38.01 38.10 38.17 38.22 38.50 38.70 38.93
39.04 39.38 39.69 40.04 40.14 40.36 40.88 40.93 41.07 41.33
41.77 42.04 42.05 42.63 42.92 43.06 43.51 43.72 44.15 44.24
44.59 45.02 45.29 45.46 45.50 46.14 46.78 47.72 48.05 49.25
49.87 50.33 51.25 51.95 52.40 52.81 56.74 61.69 67.14 71.71
3 1 -13.80 -13.78 -13.73 -13.66 -13.57 -13.47 -13.35 -13.22 -13.07 -12.91
-12.75 -12.57 -12.40 -12.21 -12.04 -11.87 -11.72 -11.60 -11.50 -11.42
-11.36 -11.32 -11.29 -11.28 -11.27 -11.27 -11.26 -11.26 -10.94 -10.94
-8.97 -8.97 -8.96 -8.96 -8.92 -8.92 -8.88 -8.88 -8.84 -8.84
-8.80 -8.80 -8.79 -8.79 -8.78 -8.78 -8.78 -8.77 -8.77 -8.77
-8.76 -8.76 -8.75 -8.75 -8.74 -8.74 -8.73 -8.73 -8.72 -8.72
-8.72 -8.71 -8.71 -8.70 -8.70 -8.68 -8.68 -8.67 -8.67 -8.65
-8.65 -8.63 -8.63 -8.63 -8.62 -8.62 -8.60 -8.60 -8.58 -8.58
-8.56 -8.56 -8.55 -8.55 -8.53 -8.53 -8.52 -8.52 -8.52 -8.50
-8.50 -8.50 -8.50 -8.49 -8.48 -8.48 -8.48 -8.47 -8.47 -8.45
-8.45 -8.45 -8.45 -8.38 -8.21 -7.99 -7.96 -7.96 -7.96 -7.96
-7.73 -7.43 -7.39 -7.39 -7.39 -7.39 -7.38 -7.38 -7.38 -7.38
-7.37 -7.37 -7.36 -7.36 -7.35 -7.35 -7.34 -7.34 -7.34 -7.34
-7.33 -7.33 -7.31 -7.31 -7.26 -7.26 -7.21 -7.21 -7.16 -7.16
-7.10 -7.10 -7.09 -7.03 -7.03 -6.95 -6.95 -6.87 -6.87 -6.78
-6.78 -6.74 -6.70 -6.70 -6.61 -6.61 -6.53 -6.53 -6.45 -6.45
-6.38 -6.38 -6.36 -6.32 -6.32 -6.26 -6.26 -6.22 -6.22 -6.19
-6.19 -6.08 -6.08 -6.08 -6.08 -5.98 -5.59 -5.23 -4.94 -4.18
-4.17 -1.16 -0.85 -0.40 0.14 0.75 1.40 2.09 2.80 3.54
4.31 5.10 5.91 6.73 7.56 8.41 9.27 10.14 11.01 11.89
12.77 13.65 14.52 15.38 16.02 16.02 16.04 16.04 16.08 16.08
16.14 16.14 16.21 16.22 16.22 16.32 16.32 16.43 16.43 16.55
16.55 16.68 16.68 16.83 16.83 16.99 16.99 17.02 17.16 17.16
17.34 17.34 17.54 17.54 17.74 17.74 17.80 17.95 17.95 18.17
18.17 18.39 18.39 18.53 18.62 18.62 18.85 18.85 19.08 19.08
19.19 19.32 19.32 19.54 19.54 19.76 19.76 19.76 19.97 19.97
20.16 20.16 20.21 20.32 20.32 20.45 20.45 20.50 20.54 20.54
20.60 20.60 23.98 23.98 24.03 24.03 24.12 24.12 24.23 24.25
24.25 24.29 24.40 24.41 24.41 24.53 24.60 24.60 24.70 24.83
24.83 24.88 25.08 25.10 25.10 25.29 25.40 25.40 25.51 25.73
25.74 25.74 25.97 26.11 26.11 26.21 26.45 26.52 26.52 26.70
26.95 26.95 26.96 27.14 27.14 27.14 27.22 27.24 27.24 27.30
27.36 27.36 27.46 27.46 27.47 27.52 27.61 27.61 27.72 27.77
27.89 27.89 27.90 27.90 27.94 27.99 28.13 28.16 28.21 28.21
28.26 28.27 28.35 28.35 28.56 28.56 28.75 28.75 28.95 28.95
29.09 29.09 29.30 29.30 29.37 29.37 29.54 29.54 29.56 29.56
29.58 29.58 33.56 33.61 33.70 33.84 33.91 33.91 33.97 33.97
34.04 34.15 34.15 34.28 34.32 34.32 34.56 34.56 34.56 34.84
34.84 34.86 35.12 35.12 35.19 35.46 35.46 35.52 35.81 35.81
35.84 36.11 36.11 36.15 36.45 36.59 36.59 36.74 36.76 36.76
37.01 37.28 37.36 37.36 37.47 37.47 37.54 37.83 37.89 37.89
38.15 38.30 38.30 38.45 38.45 38.52 38.64 38.64 38.85 38.85
38.98 39.47 39.47 39.53 40.21 40.57 40.57 41.00 41.71 41.71
41.89 42.80 42.88 42.88 43.63 44.07 44.07 44.21 45.22 45.22
46.31 46.31 47.30 47.30 48.13 48.13 48.76 48.76 49.16 49.16
4 1 -10.91 -10.91 -10.90 -10.89 -10.87 -10.84 -10.82 -10.79 -10.75 -10.71
-10.67 -10.62 -10.57 -10.51 -10.44 -10.37 -10.30 -10.22 -10.14 -10.06
-9.99 -9.93 -9.90 -9.87 -9.86 -9.86 -9.85 -9.81 -9.81 -9.73
-9.73 -9.71 -9.70 -9.68 -9.67 -9.64 -9.63 -9.59 -9.58 -9.54
-9.53 -9.49 -9.49 -9.45 -9.45 -9.42 -9.41 -9.38 -9.35 -9.34
-9.33 -9.33 -9.33 -9.33 -9.32 -9.32 -9.25 -9.25 -9.04 -9.03
-9.02 -9.00 -8.97 -8.94 -8.90 -8.86 -8.83 -8.81 -8.81 -8.79
-8.79 -8.78 -8.76 -8.76 -8.74 -8.73 -8.72 -8.71 -8.69 -8.69
-8.68 -8.67 -8.67 -8.66 -8.66 -8.61 -8.61 -8.20 -8.20 -7.95
-7.95 -7.95 -7.95 -7.94 -7.94 -7.93 -7.92 -7.90 -7.90 -7.89
-7.86 -7.81 -7.76 -7.73 -7.69 -7.65 -7.61 -7.56 -7.51 -7.45
-7.42 -7.41 -7.40 -7.36 -7.32 -7.31 -7.29 -7.25 -7.23 -7.18
-7.18 -7.15 -7.13 -7.13 -7.01 -6.87 -6.79 -6.75 -6.65 -6.50
-6.41 -6.41 -6.39 -6.38 -6.36 -6.34 -6.34 -6.30 -6.29 -6.27
-6.26 -6.25 -6.22 -6.20 -6.18 -6.14 -6.09 -6.06 -6.02 -6.02
-5.83 -5.83 -5.82 -5.81 -5.80 -5.79 -5.78 -5.77 -5.77 -5.70
-5.60 -5.49 -5.36 -5.20 -5.00 -4.77 -4.52 -4.26 -3.98 -3.69
-3.39 -3.08 -2.75 -2.42 -2.07 -1.73 -1.38 -1.04 -0.74 -0.51
1.44 1.56 1.81 2.13 2.48 2.82 3.12 3.37 3.58 3.78
3.97 4.13 4.16 4.16 4.21 4.25 4.36 4.39 4.53 4.57
4.72 4.75 4.93 4.96 5.12 5.24 5.39 5.46 5.67 5.88
5.89 6.13 6.38 6.49 6.66 6.90 7.19 7.21 7.39 7.47
7.52 7.63 7.74 7.85 8.01 8.02 8.11 8.25 8.40 8.70
8.71 9.01 9.25 9.31 9.39 9.58 9.60 9.83 9.94 10.02
10.19 10.29 10.49 10.53 10.66 10.87 10.88 11.05 11.22 11.23
11.40 11.54 11.60 11.68 11.80 11.90 11.90 11.98 12.09 12.28
12.66 13.13 13.64 14.18 14.73 15.29 15.85 16.39 16.91 17.37
17.75 18.02 19.99 20.04 20.06 20.24 20.25 20.53 20.59 20.91
21.05 21.36 21.63 21.89 22.30 22.49 23.03 23.14 23.79 23.81
24.34 24.43 24.50 24.70 24.85 25.06 25.36 25.50 25.60 25.60
25.61 25.66 25.67 25.70 25.74 25.74 25.80 25.81 25.83 25.86
25.88 25.96 26.03 26.07 26.16 26.31 26.35 26.54 26.61 26.61
26.79 26.84 26.84 27.04 27.09 27.11 27.34 27.41 27.42 27.58
27.61 27.86 28.13 28.14 28.58 28.59 28.83 28.95 29.21 29.37
29.71 29.91 29.95 30.06 30.24 30.47 30.51 30.59 30.87 31.10
31.13 31.20 31.35 31.58 31.80 32.00 32.13 32.54 32.55 32.78
33.08 33.17 33.40 33.68 33.69 34.00 34.54 34.74 34.75 34.97
35.06 35.21 35.24 35.39 35.40 35.40 36.22 36.25 37.33 37.41
38.17 38.29 38.62 38.64 38.78 39.17 39.61 40.20 40.25 40.49
41.38 41.58 41.66 42.36 42.82 43.02 43.36 43.86 44.27 44.37
44.65 44.78 44.88 45.18 45.25 45.29 45.30 45.77 45.83 46.40
46.55 47.07 47.48 47.87 48.02 48.38 48.55 48.95 49.10 49.47
49.70 49.83 49.94 50.32 50.35 50.51 50.63 51.09 51.11 51.43
51.50 51.64 51.84 52.07 52.17 52.23 52.75 52.98 53.62 54.16
54.56 54.81 54.96 55.80 59.77 60.20 66.11 66.13 72.39 72.49
5 1 -12.68 -12.66 -12.62 -12.56 -12.48 -12.39 -12.28 -12.17 -12.04 -11.90
-11.75 -11.59 -11.43 -11.27 -11.10 -10.95 -10.81 -10.70 -10.62 -10.57
-10.54 -10.51 -10.49 -10.46 -10.43 -10.39 -10.37 -10.34 -10.08 -10.08
-9.73 -9.71 -9.67 -9.61 -9.55 -9.48 -9.42 -9.35 -9.33 -9.30
-9.30 -9.26 -9.26 -9.25 -9.25 -9.23 -9.21 -9.20 -9.17 -9.14
-9.13 -9.10 -9.08 -9.05 -9.02 -9.00 -8.97 -8.92 -8.92 -8.78
-8.73 -8.68 -8.66 -8.65 -8.61 -8.59 -8.54 -8.53 -8.49 -8.48
-8.48 -8.48 -8.47 -8.47 -8.45 -8.45 -8.44 -8.44 -8.41 -8.41
-8.37 -8.36 -8.36 -8.31 -8.31 -8.29 -8.25 -8.24 -8.23 -8.19
-8.18 -8.18 -8.14 -8.13 -8.11 -8.11 -8.10 -8.10 -8.09 -8.07
-8.06 -8.05 -8.04 -8.03 -8.00 -7.97 -7.96 -7.95 -7.94 -7.92
-7.89 -7.89 -7.86 -7.83 -7.83 -7.80 -7.78 -7.76 -7.76 -7.75
-7.74 -7.72 -7.69 -7.68 -7.62 -7.62 -7.56 -7.55 -7.49 -7.47
-7.43 -7.40 -7.37 -7.31 -7.31 -7.25 -7.23 -7.20 -7.15 -7.13
-7.11 -7.07 -7.03 -7.03 -6.99 -6.95 -6.91 -6.91 -6.86 -6.80
-6.77 -6.72 -6.65 -6.62 -6.56 -6.48 -6.45 -6.40 -6.33 -6.27
-6.26 -6.20 -6.16 -6.13 -6.07 -6.05 -6.05 -5.85 -5.63 -5.39
-5.13 -4.87 -4.58 -4.27 -3.94 -3.58 -3.19 -2.77 -2.33 -1.87
-1.61 -0.73 -0.19 0.39 1.00 1.64 2.31 2.99 3.68 4.39
5.11 5.84 6.57 7.29 7.98 8.53 8.60 8.66 8.74 8.80
8.94 9.07 9.11 9.29 9.49 9.67 9.72 9.94 10.19 10.36
10.47 10.72 10.97 11.11 11.30 11.55 11.78 11.89 11.93 11.94
12.00 12.10 12.18 12.23 12.38 12.42 12.56 12.65 12.76 12.81
12.97 13.14 13.21 13.27 13.47 13.55 13.71 13.75 13.97 14.05
14.11 14.24 14.36 14.55 14.69 14.88 15.04 15.15 15.39 15.42
15.75 15.75 16.13 16.20 16.51 16.75 16.90 17.29 17.33 17.68
17.87 18.07 18.35 18.44 18.74 18.79 19.03 19.10 19.22 19.37
19.57 19.71 20.09 20.11 20.16 20.23 20.33 20.46 20.61 20.77
20.89 21.01 21.18 21.39 21.54 21.62 21.78 22.05 22.19 22.37
22.45 22.74 22.84 23.19 23.30 23.71 23.81 24.29 24.37 24.93
24.96 25.57 25.61 26.19 26.32 26.79 26.89 27.02 27.06 27.33
27.34 27.52 27.61 27.64 27.68 27.68 27.97 28.02 28.19 28.21
28.28 28.41 28.42 28.50 28.58 28.79 28.90 29.04 29.31 29.42
29.53 29.65 29.79 29.81 29.94 29.96 30.05 30.24 30.33 30.44
30.63 30.79 30.90 31.07 31.08 31.12 31.43 31.55 31.67 31.83
31.94 32.07 32.36 32.49 32.50 32.60 32.92 32.99 33.19 33.21
33.24 33.45 33.57 33.60 33.65 33.72 33.92 33.98 34.24 34.42
34.47 34.60 34.76 34.77 34.95 35.02 35.06 35.38 35.51 35.58
35.73 35.75 36.03 36.06 36.15 36.23 36.27 36.33 36.39 36.44
36.52 36.59 36.61 36.71 36.82 36.93 36.93 37.03 37.16 37.28
37.39 37.62 37.65 38.01 38.10 38.17 38.22 38.50 38.70 38.93
39.04 39.38 39.69 40.04 40.14 40.36 40.88 40.93 41.07 41.33
41.77 42.04 42.05 42.63 42.92 43.06 43.51 43.72 44.15 44.24
44.59 45.02 45.29 45.46 45.50 46.14 46.78 47.72 48.05 49.25
49.87 50.33 51.25 51.95 52.40 52.81 56.74 61.69 67.14 71.71
6 1 -12.68 -12.66 -12.62 -12.56 -12.48 -12.39 -12.28 -12.17 -12.04 -11.90
-11.75 -11.59 -11.43 -11.27 -11.10 -10.95 -10.81 -10.70 -10.62 -10.57
-10.54 -10.51 -10.49 -10.46 -10.43 -10.39 -10.37 -10.34 -10.08 -10.08
-9.73 -9.71 -9.67 -9.61 -9.55 -9.48 -9.42 -9.35 -9.33 -9.30
-9.29 -9.26 -9.26 -9.25 -9.25 -9.23 -9.21 -9.20 -9.17 -9.14
-9.13 -9.10 -9.08 -9.05 -9.02 -9.00 -8.97 -8.92 -8.92 -8.78
-8.73 -8.68 -8.66 -8.65 -8.60 -8.59 -8.54 -8.53 -8.49 -8.48
-8.48 -8.48 -8.47 -8.47 -8.45 -8.45 -8.44 -8.44 -8.41 -8.41
-8.37 -8.36 -8.36 -8.31 -8.31 -8.29 -8.25 -8.24 -8.23 -8.19
-8.18 -8.18 -8.14 -8.13 -8.11 -8.10 -8.10 -8.10 -8.09 -8.07
-8.06 -8.05 -8.04 -8.03 -8.00 -7.97 -7.96 -7.95 -7.94 -7.92
-7.89 -7.89 -7.86 -7.83 -7.83 -7.80 -7.78 -7.76 -7.76 -7.75
-7.74 -7.72 -7.69 -7.68 -7.62 -7.62 -7.56 -7.55 -7.49 -7.47
-7.43 -7.40 -7.37 -7.31 -7.31 -7.25 -7.23 -7.20 -7.15 -7.13
-7.11 -7.07 -7.03 -7.03 -6.99 -6.95 -6.91 -6.91 -6.86 -6.80
-6.77 -6.72 -6.65 -6.62 -6.56 -6.48 -6.45 -6.40 -6.33 -6.27
-6.26 -6.20 -6.16 -6.13 -6.07 -6.05 -6.05 -5.85 -5.63 -5.39
-5.13 -4.87 -4.58 -4.27 -3.94 -3.58 -3.19 -2.77 -2.33 -1.87
-1.61 -0.73 -0.19 0.39 1.00 1.64 2.31 2.99 3.68 4.39
5.11 5.84 6.57 7.29 7.98 8.53 8.60 8.66 8.74 8.80
8.94 9.07 9.11 9.29 9.49 9.67 9.72 9.94 10.19 10.36
10.47 10.72 10.97 11.11 11.30 11.55 11.78 11.89 11.93 11.94
12.00 12.10 12.18 12.23 12.39 12.42 12.56 12.65 12.76 12.81
12.97 13.14 13.21 13.27 13.47 13.55 13.71 13.75 13.97 14.05
14.11 14.24 14.36 14.55 14.69 14.88 15.04 15.15 15.39 15.42
15.75 15.75 16.13 16.20 16.51 16.75 16.90 17.29 17.33 17.68
17.87 18.07 18.35 18.44 18.74 18.79 19.03 19.10 19.22 19.37
19.57 19.71 20.09 20.11 20.16 20.23 20.33 20.46 20.61 20.77
20.89 21.01 21.18 21.39 21.54 21.62 21.78 22.05 22.19 22.37
22.45 22.74 22.84 23.19 23.30 23.71 23.81 24.29 24.37 24.93
24.96 25.57 25.61 26.19 26.32 26.79 26.89 27.02 27.06 27.33
27.34 27.52 27.61 27.64 27.68 27.68 27.97 28.02 28.19 28.21
28.28 28.41 28.42 28.50 28.58 28.79 28.90 29.04 29.31 29.42
29.53 29.65 29.79 29.81 29.94 29.96 30.05 30.24 30.33 30.44
30.63 30.79 30.90 31.07 31.08 31.12 31.43 31.55 31.67 31.83
31.94 32.07 32.36 32.49 32.50 32.60 32.92 32.99 33.19 33.21
33.24 33.45 33.57 33.60 33.65 33.72 33.92 33.98 34.24 34.42
34.47 34.60 34.76 34.77 34.95 35.02 35.06 35.38 35.51 35.58
35.73 35.75 36.03 36.06 36.15 36.23 36.27 36.33 36.39 36.44
36.52 36.59 36.61 36.71 36.82 36.93 36.93 37.03 37.16 37.28
37.39 37.62 37.65 38.01 38.10 38.17 38.22 38.50 38.70 38.93
39.04 39.38 39.69 40.04 40.14 40.36 40.88 40.93 41.07 41.33
41.77 42.04 42.05 42.63 42.92 43.06 43.51 43.72 44.15 44.24
44.59 45.02 45.29 45.46 45.50 46.14 46.78 47.72 48.05 49.25
49.87 50.33 51.25 51.95 52.40 52.81 56.74 61.69 67.14 71.71
7 1 -10.91 -10.91 -10.90 -10.89 -10.87 -10.84 -10.82 -10.79 -10.75 -10.71
-10.67 -10.62 -10.57 -10.51 -10.44 -10.37 -10.30 -10.22 -10.14 -10.06
-9.99 -9.93 -9.90 -9.87 -9.86 -9.86 -9.85 -9.81 -9.81 -9.73
-9.73 -9.71 -9.70 -9.68 -9.67 -9.64 -9.63 -9.59 -9.58 -9.54
-9.53 -9.49 -9.49 -9.45 -9.45 -9.42 -9.41 -9.38 -9.35 -9.34
-9.33 -9.33 -9.33 -9.33 -9.32 -9.32 -9.25 -9.25 -9.04 -9.03
-9.02 -9.00 -8.97 -8.94 -8.90 -8.86 -8.83 -8.81 -8.81 -8.79
-8.79 -8.78 -8.76 -8.76 -8.74 -8.73 -8.72 -8.71 -8.69 -8.69
-8.68 -8.67 -8.67 -8.66 -8.66 -8.61 -8.61 -8.20 -8.20 -7.95
-7.95 -7.95 -7.95 -7.94 -7.94 -7.93 -7.92 -7.90 -7.90 -7.89
-7.86 -7.81 -7.76 -7.73 -7.69 -7.65 -7.61 -7.56 -7.51 -7.45
-7.42 -7.41 -7.40 -7.36 -7.32 -7.31 -7.29 -7.25 -7.23 -7.18
-7.18 -7.15 -7.13 -7.13 -7.01 -6.87 -6.79 -6.75 -6.65 -6.50
-6.41 -6.41 -6.39 -6.38 -6.36 -6.34 -6.34 -6.30 -6.29 -6.27
-6.26 -6.25 -6.22 -6.20 -6.18 -6.14 -6.09 -6.06 -6.02 -6.02
-5.83 -5.83 -5.82 -5.81 -5.80 -5.79 -5.78 -5.77 -5.77 -5.70
-5.60 -5.49 -5.36 -5.20 -5.00 -4.77 -4.52 -4.26 -3.98 -3.69
-3.39 -3.08 -2.75 -2.42 -2.07 -1.73 -1.38 -1.04 -0.74 -0.51
1.44 1.56 1.81 2.13 2.48 2.82 3.12 3.37 3.58 3.78
3.97 4.13 4.16 4.16 4.21 4.25 4.36 4.39 4.53 4.57
4.72 4.75 4.93 4.96 5.12 5.24 5.39 5.46 5.67 5.88
5.89 6.13 6.38 6.49 6.66 6.90 7.19 7.21 7.39 7.47
7.52 7.63 7.74 7.85 8.01 8.02 8.11 8.25 8.40 8.70
8.71 9.01 9.25 9.31 9.39 9.58 9.60 9.83 9.94 10.02
10.19 10.29 10.49 10.53 10.66 10.87 10.88 11.05 11.22 11.23
11.40 11.54 11.60 11.68 11.80 11.90 11.90 11.98 12.09 12.28
12.66 13.13 13.64 14.18 14.73 15.29 15.85 16.39 16.91 17.37
17.75 18.02 19.99 20.04 20.06 20.24 20.25 20.53 20.59 20.91
21.05 21.36 21.63 21.89 22.30 22.49 23.03 23.14 23.79 23.81
24.34 24.43 24.50 24.70 24.85 25.06 25.36 25.50 25.60 25.60
25.61 25.66 25.67 25.70 25.74 25.74 25.80 25.81 25.83 25.86
25.88 25.96 26.03 26.07 26.16 26.31 26.35 26.54 26.61 26.61
26.79 26.84 26.84 27.04 27.09 27.11 27.34 27.41 27.42 27.58
27.61 27.86 28.13 28.14 28.58 28.59 28.83 28.95 29.21 29.37
29.71 29.91 29.95 30.06 30.24 30.47 30.51 30.59 30.87 31.10
31.13 31.20 31.35 31.58 31.80 32.00 32.13 32.54 32.55 32.77
33.08 33.17 33.40 33.68 33.69 34.00 34.54 34.74 34.75 34.97
35.06 35.21 35.24 35.39 35.40 35.40 36.21 36.25 37.33 37.41
38.17 38.29 38.62 38.64 38.78 39.17 39.61 40.20 40.25 40.49
41.38 41.58 41.66 42.36 42.82 43.02 43.36 43.86 44.27 44.37
44.65 44.78 44.88 45.18 45.25 45.29 45.30 45.77 45.83 46.40
46.55 47.07 47.48 47.87 48.03 48.38 48.55 48.95 49.10 49.47
49.70 49.83 49.94 50.32 50.35 50.51 50.63 51.09 51.11 51.43
51.50 51.64 51.84 52.07 52.17 52.23 52.75 52.98 53.63 54.16
54.56 54.81 54.96 55.80 59.77 60.20 66.11 66.13 72.39 72.49
8 1 -10.60 -10.59 -10.58 -10.58 -10.55 -10.55 -10.52 -10.51 -10.47 -10.45
-10.41 -10.38 -10.34 -10.31 -10.27 -10.23 -10.18 -10.14 -10.13 -10.12
-10.10 -10.09 -10.07 -10.05 -10.04 -10.00 -9.99 -9.96 -9.94 -9.90
-9.88 -9.86 -9.84 -9.78 -9.78 -9.76 -9.70 -9.70 -9.65 -9.63
-9.61 -9.55 -9.55 -9.54 -9.48 -9.42 -9.37 -9.33 -9.31 -9.31
-9.28 -9.25 -9.23 -9.22 -9.21 -9.21 -9.21 -9.17 -9.13 -9.11
-9.11 -9.06 -8.98 -8.93 -8.84 -8.79 -8.69 -8.65 -8.55 -8.51
-8.42 -8.36 -8.30 -8.24 -8.23 -8.22 -8.20 -8.20 -8.18 -8.14
-8.14 -8.11 -8.07 -8.07 -8.05 -8.00 -7.99 -7.97 -7.95 -7.93
-7.91 -7.90 -7.86 -7.80 -7.76 -7.69 -7.66 -7.59 -7.56 -7.51
-7.47 -7.45 -7.39 -7.31 -7.24 -7.19 -7.14 -7.11 -7.10 -7.08
-7.04 -7.00 -6.97 -6.94 -6.91 -6.87 -6.84 -6.81 -6.69 -6.69
-6.54 -6.54 -6.53 -6.53 -6.50 -6.50 -6.46 -6.46 -6.42 -6.41
-6.37 -6.36 -6.32 -6.31 -6.28 -6.27 -6.22 -6.20 -6.20 -6.16
-6.12 -6.11 -6.10 -6.08 -6.07 -6.06 -6.05 -6.04 -5.97 -5.97
-2.58 -2.58 -2.56 -2.56 -2.53 -2.53 -2.48 -2.48 -2.43 -2.42
-2.36 -2.35 -2.28 -2.28 -2.21 -2.21 -2.13 -2.04 -1.93 -1.82
-1.69 -1.56 -1.42 -1.28 -1.14 -1.09 -0.98 -0.95 -0.80 -0.76
-0.61 -0.54 -0.42 -0.33 -0.22 0.01 0.23 0.35 0.51 0.52
0.75 0.76 1.00 1.04 1.27 1.33 1.54 1.62 1.82 1.92
2.12 2.21 2.41 2.49 2.70 2.76 2.96 3.00 3.17 3.18
4.27 4.33 4.39 4.44 4.52 4.64 4.68 4.77 4.82 4.85
5.00 5.00 5.08 5.14 5.15 5.41 5.79 6.19 6.60 6.74
6.79 7.12 7.52 7.56 7.58 7.71 7.80 8.00 8.04 8.10
8.36 8.41 8.51 8.70 8.77 8.94 8.96 9.09 9.23 9.40
9.70 9.83 10.19 10.24 10.62 10.69 10.95 11.14 11.23 11.70
12.16 12.57 12.75 12.84 12.99 13.07 13.25 13.28 13.42 13.43
14.45 14.45 17.21 17.26 17.49 17.86 18.36 18.97 19.66 20.42
21.19 21.50 21.51 21.71 21.71 21.95 22.08 22.10 22.44 22.59
22.76 22.96 23.23 23.43 23.53 23.96 24.17 24.31 24.38 24.41
24.45 24.52 24.61 24.72 24.77 24.80 24.90 25.00 25.19 25.19
25.26 25.41 25.50 25.60 25.62 25.85 25.86 26.33 26.45 26.85
27.13 27.29 27.60 27.86 27.98 28.34 28.42 28.67 28.84 28.96
29.11 29.17 29.20 29.59 29.61 30.17 30.18 31.02 31.04 31.98
32.04 32.83 32.87 32.88 32.89 33.03 33.08 33.29 33.63 33.80
34.29 34.48 34.71 35.23 35.31 35.81 37.01 37.81 37.93 38.38
38.38 38.53 39.14 39.26 39.44 39.87 40.05 40.07 40.16 40.36
40.46 40.73 40.75 40.87 40.98 41.30 41.30 41.38 41.49 41.69
41.72 41.89 42.14 42.19 42.43 42.71 42.74 42.75 43.17 43.25
43.25 43.45 43.48 43.64 43.68 43.71 43.76 43.79 44.16 44.26
44.69 44.79 45.29 45.54 46.26 46.50 47.29 47.77 47.89 48.04
48.20 48.58 48.96 49.14 49.41 49.61 50.25 50.44 50.60 51.07
51.68 51.78 52.05 52.80 52.87 53.20 53.75 53.80 54.44 54.46
54.61 54.90 54.90 56.21 58.03 58.96 59.37 59.57 60.99 61.21
63.84 63.92 67.55 67.73 72.10 72.24 76.87 76.91 80.67 80.67
9 1 -11.28 -11.26 -11.23 -11.18 -11.11 -11.04 -10.95 -10.91 -10.89 -10.87
-10.87 -10.84 -10.80 -10.78 -10.76 -10.71 -10.70 -10.67 -10.63 -10.62
-10.59 -10.58 -10.57 -10.56 -10.54 -10.51 -10.50 -10.46 -10.45 -10.40
-10.39 -10.33 -10.32 -10.27 -10.26 -10.23 -10.17 -10.08 -9.99 -9.92
-9.89 -9.82 -9.72 -9.60 -9.48 -9.38 -9.31 -9.24 -9.16 -9.07
-8.99 -8.92 -8.86 -8.83 -8.80 -8.77 -8.76 -8.75 -8.73 -8.73
-8.72 -8.70 -8.69 -8.65 -8.64 -8.59 -8.59 -8.53 -8.49 -8.45
-8.42 -8.37 -8.35 -8.33 -8.28 -8.24 -8.19 -8.16 -8.10 -8.08
-7.98 -7.97 -7.92 -7.85 -7.81 -7.73 -7.72 -7.64 -7.61 -7.53
-7.48 -7.44 -7.35 -7.35 -7.25 -7.22 -7.15 -7.10 -7.07 -6.98
-6.95 -6.89 -6.87 -6.79 -6.77 -6.71 -6.68 -6.61 -6.60 -6.53
-6.50 -6.47 -6.45 -6.45 -6.44 -6.43 -6.43 -6.42 -6.42 -6.41
-6.39 -6.37 -6.37 -6.37 -6.36 -6.34 -6.33 -6.32 -6.32 -6.32
-6.30 -6.28 -6.26 -6.26 -6.26 -6.25 -6.24 -6.24 -6.24 -6.23
-6.22 -6.21 -6.18 -6.17 -6.12 -6.07 -6.05 -6.03 -5.99 -5.98
-5.97 -5.92 -5.81 -5.72 -5.72 -5.71 -5.63 -5.57 -5.57 -5.55
-5.54 -5.51 -5.42 -5.26 -5.01 -4.70 -4.37 -4.02 -3.66 -3.29
-2.91 -2.53 -2.16 -1.80 -1.47 -1.17 -0.90 -0.64 -0.38 -0.10
-0.03 -0.00 0.02 0.08 0.17 0.27 0.40 0.45 0.55 0.60
0.76 0.97 1.20 1.46 1.73 2.01 2.32 2.62 2.94 3.23
3.50 3.76 3.99 4.09 4.28 4.41 4.69 4.80 5.09 5.27
5.49 5.76 5.93 6.19 6.44 6.57 6.89 7.01 7.19 7.37
7.55 8.00 8.14 8.19 8.28 8.36 8.40 8.53 8.55 8.69
8.74 8.94 9.10 9.17 9.43 9.60 9.71 10.01 10.12 10.32
10.63 10.65 11.01 11.11 11.37 11.57 11.74 12.01 12.13 12.46
12.51 12.91 12.95 13.31 13.47 13.71 14.00 14.11 14.50 14.52
14.89 15.03 15.25 15.49 15.59 15.89 15.89 16.14 16.21 16.33
16.42 16.46 16.52 16.64 16.77 16.91 17.06 17.25 17.47 17.71
17.89 17.96 17.99 18.17 18.23 18.39 18.59 18.63 18.88 19.06
19.18 19.48 19.60 19.84 20.13 20.23 20.64 20.74 21.09 21.35
21.54 21.75 21.98 22.31 22.36 22.76 23.03 23.23 23.49 23.79
24.05 24.11 24.28 24.37 24.45 24.55 24.71 24.82 25.03 25.08
25.17 25.52 25.61 25.81 26.04 26.31 26.55 26.63 27.16 27.27
27.37 27.99 28.02 28.30 28.76 28.85 29.28 29.60 30.31 30.49
31.39 31.45 31.82 32.42 32.48 32.60 33.51 33.57 33.66 34.39
34.74 34.90 35.98 36.29 37.30 37.71 38.68 38.74 39.05 39.49
39.94 40.12 40.40 40.73 40.93 41.35 41.58 41.93 42.01 42.17
42.44 42.49 42.55 42.65 42.80 42.81 42.97 43.00 43.02 43.23
43.51 43.60 43.70 43.82 44.02 44.16 44.29 44.60 44.62 45.08
45.17 45.31 45.53 45.62 46.10 46.19 46.32 46.61 46.76 46.81
47.23 47.30 47.57 47.64 47.80 47.90 48.05 48.11 48.17 48.37
48.78 48.89 48.95 49.09 49.35 49.45 49.76 49.92 50.11 50.61
50.69 50.98 51.28 51.78 51.89 52.01 52.43 52.80 52.85 53.16
53.34 53.44 53.62 53.93 54.05 54.25 54.56 54.78 54.88 55.01
55.59 56.13 58.45 59.57 64.08 68.41 71.91 80.31 81.66 90.95
10 1 -10.91 -10.91 -10.90 -10.89 -10.87 -10.84 -10.82 -10.79 -10.75 -10.71
-10.67 -10.62 -10.57 -10.51 -10.44 -10.37 -10.30 -10.22 -10.14 -10.06
-9.99 -9.93 -9.90 -9.87 -9.86 -9.86 -9.85 -9.81 -9.81 -9.73
-9.73 -9.71 -9.70 -9.68 -9.67 -9.64 -9.63 -9.59 -9.58 -9.54
-9.53 -9.49 -9.49 -9.45 -9.45 -9.42 -9.41 -9.38 -9.35 -9.34
-9.33 -9.33 -9.33 -9.33 -9.32 -9.32 -9.25 -9.25 -9.04 -9.03
-9.02 -9.00 -8.97 -8.94 -8.90 -8.86 -8.83 -8.81 -8.81 -8.79
-8.79 -8.78 -8.76 -8.76 -8.74 -8.73 -8.72 -8.71 -8.69 -8.69
-8.68 -8.67 -8.67 -8.66 -8.66 -8.61 -8.61 -8.20 -8.20 -7.95
-7.95 -7.95 -7.95 -7.94 -7.94 -7.93 -7.92 -7.90 -7.90 -7.89
-7.86 -7.81 -7.76 -7.73 -7.69 -7.65 -7.61 -7.56 -7.51 -7.45
-7.42 -7.41 -7.40 -7.36 -7.32 -7.31 -7.29 -7.25 -7.23 -7.18
-7.18 -7.15 -7.13 -7.13 -7.01 -6.87 -6.79 -6.75 -6.65 -6.50
-6.41 -6.41 -6.39 -6.38 -6.36 -6.34 -6.34 -6.30 -6.29 -6.27
-6.26 -6.25 -6.22 -6.20 -6.18 -6.14 -6.09 -6.06 -6.02 -6.02
-5.83 -5.83 -5.82 -5.81 -5.80 -5.79 -5.78 -5.77 -5.77 -5.70
-5.60 -5.49 -5.36 -5.20 -5.00 -4.77 -4.52 -4.26 -3.98 -3.69
-3.39 -3.08 -2.75 -2.42 -2.07 -1.73 -1.38 -1.04 -0.74 -0.51
1.44 1.56 1.81 2.13 2.48 2.82 3.12 3.37 3.58 3.78
3.97 4.13 4.16 4.16 4.21 4.25 4.36 4.39 4.53 4.57
4.72 4.75 4.93 4.96 5.12 5.24 5.39 5.46 5.67 5.88
5.89 6.13 6.38 6.49 6.66 6.90 7.19 7.21 7.39 7.47
7.52 7.63 7.74 7.85 8.01 8.02 8.11 8.25 8.40 8.70
8.71 9.01 9.25 9.31 9.39 9.58 9.60 9.83 9.94 10.02
10.19 10.29 10.49 10.53 10.66 10.87 10.88 11.05 11.22 11.23
11.40 11.54 11.60 11.68 11.80 11.90 11.90 11.98 12.09 12.28
12.66 13.13 13.64 14.18 14.73 15.29 15.85 16.39 16.91 17.37
17.75 18.02 19.99 20.04 20.06 20.24 20.25 20.53 20.59 20.91
21.05 21.36 21.63 21.89 22.30 22.49 23.03 23.14 23.79 23.81
24.34 24.43 24.50 24.70 24.85 25.06 25.36 25.50 25.60 25.60
25.61 25.66 25.67 25.70 25.74 25.74 25.80 25.81 25.83 25.86
25.88 25.96 26.03 26.07 26.16 26.31 26.35 26.54 26.61 26.61
26.79 26.84 26.84 27.04 27.09 27.11 27.34 27.41 27.42 27.58
27.61 27.86 28.13 28.14 28.58 28.59 28.83 28.95 29.21 29.37
29.71 29.91 29.95 30.06 30.24 30.47 30.51 30.59 30.87 31.10
31.13 31.20 31.35 31.58 31.80 32.00 32.13 32.54 32.55 32.78
33.08 33.17 33.40 33.68 33.69 34.00 34.54 34.74 34.75 34.97
35.06 35.21 35.24 35.39 35.40 35.40 36.22 36.25 37.33 37.41
38.17 38.29 38.62 38.64 38.78 39.17 39.61 40.20 40.25 40.49
41.38 41.58 41.66 42.36 42.82 43.02 43.36 43.86 44.27 44.37
44.65 44.78 44.88 45.18 45.25 45.29 45.30 45.77 45.83 46.40
46.55 47.07 47.48 47.87 48.02 48.38 48.55 48.95 49.10 49.47
49.70 49.83 49.94 50.32 50.35 50.51 50.63 51.09 51.11 51.43
51.50 51.64 51.84 52.07 52.17 52.23 52.75 52.98 53.62 54.16
54.56 54.81 54.96 55.80 59.77 60.20 66.11 66.13 72.39 72.49
11 1 -11.28 -11.26 -11.23 -11.18 -11.11 -11.04 -10.95 -10.91 -10.89 -10.87
-10.87 -10.84 -10.80 -10.78 -10.76 -10.71 -10.70 -10.67 -10.63 -10.62
-10.59 -10.58 -10.57 -10.56 -10.54 -10.51 -10.50 -10.46 -10.45 -10.40
-10.39 -10.33 -10.32 -10.27 -10.26 -10.23 -10.17 -10.08 -9.99 -9.92
-9.88 -9.82 -9.72 -9.60 -9.48 -9.38 -9.31 -9.24 -9.16 -9.07
-8.99 -8.92 -8.86 -8.83 -8.80 -8.77 -8.76 -8.75 -8.73 -8.73
-8.72 -8.70 -8.69 -8.65 -8.64 -8.59 -8.59 -8.53 -8.49 -8.45
-8.42 -8.37 -8.35 -8.33 -8.28 -8.24 -8.19 -8.16 -8.10 -8.08
-7.98 -7.97 -7.92 -7.85 -7.81 -7.73 -7.72 -7.64 -7.61 -7.53
-7.48 -7.44 -7.35 -7.35 -7.25 -7.22 -7.15 -7.10 -7.07 -6.98
-6.95 -6.89 -6.87 -6.79 -6.77 -6.71 -6.68 -6.61 -6.60 -6.53
-6.50 -6.47 -6.45 -6.45 -6.44 -6.43 -6.43 -6.42 -6.42 -6.41
-6.39 -6.38 -6.37 -6.37 -6.36 -6.34 -6.33 -6.32 -6.32 -6.32
-6.30 -6.28 -6.26 -6.26 -6.26 -6.25 -6.24 -6.24 -6.24 -6.23
-6.23 -6.21 -6.18 -6.17 -6.12 -6.07 -6.05 -6.03 -5.99 -5.98
-5.97 -5.92 -5.81 -5.72 -5.72 -5.71 -5.63 -5.57 -5.57 -5.55
-5.54 -5.51 -5.42 -5.26 -5.01 -4.70 -4.37 -4.02 -3.66 -3.29
-2.91 -2.53 -2.16 -1.80 -1.47 -1.17 -0.90 -0.64 -0.38 -0.10
-0.03 -0.00 0.02 0.08 0.17 0.27 0.40 0.45 0.55 0.60
0.76 0.97 1.20 1.46 1.73 2.01 2.32 2.62 2.94 3.23
3.50 3.76 3.99 4.09 4.28 4.41 4.69 4.80 5.09 5.27
5.49 5.76 5.93 6.19 6.44 6.57 6.89 7.01 7.19 7.37
7.55 8.00 8.14 8.19 8.28 8.36 8.40 8.53 8.55 8.69
8.74 8.94 9.10 9.17 9.43 9.60 9.71 10.01 10.12 10.32
10.63 10.65 11.01 11.11 11.37 11.57 11.74 12.01 12.13 12.46
12.51 12.91 12.95 13.31 13.47 13.71 14.00 14.11 14.50 14.52
14.89 15.03 15.25 15.49 15.59 15.89 15.89 16.14 16.21 16.33
16.42 16.46 16.52 16.64 16.77 16.91 17.06 17.25 17.47 17.71
17.89 17.96 17.99 18.17 18.23 18.39 18.59 18.63 18.88 19.06
19.18 19.48 19.60 19.84 20.13 20.23 20.64 20.74 21.09 21.35
21.54 21.75 21.98 22.31 22.36 22.76 23.03 23.23 23.49 23.79
24.05 24.11 24.28 24.37 24.45 24.55 24.71 24.82 25.03 25.08
25.17 25.52 25.61 25.81 26.04 26.31 26.55 26.63 27.16 27.27
27.37 27.99 28.02 28.30 28.76 28.85 29.28 29.60 30.31 30.49
31.39 31.45 31.82 32.42 32.48 32.60 33.51 33.57 33.66 34.39
34.74 34.90 35.98 36.29 37.30 37.71 38.68 38.74 39.05 39.49
39.94 40.12 40.40 40.73 40.93 41.35 41.58 41.93 42.01 42.17
42.44 42.49 42.55 42.65 42.80 42.81 42.97 43.00 43.02 43.23
43.51 43.60 43.70 43.82 44.02 44.16 44.29 44.60 44.62 45.08
45.17 45.31 45.53 45.62 46.10 46.19 46.32 46.61 46.76 46.81
47.23 47.30 47.57 47.64 47.80 47.90 48.05 48.11 48.17 48.37
48.78 48.89 48.95 49.09 49.35 49.45 49.76 49.92 50.11 50.61
50.69 50.98 51.28 51.78 51.89 52.01 52.43 52.80 52.85 53.16
53.34 53.44 53.62 53.93 54.05 54.25 54.56 54.78 54.88 55.01
55.59 56.13 58.45 59.57 64.08 68.41 71.91 80.31 81.66 90.95
12 1 -10.60 -10.59 -10.58 -10.58 -10.55 -10.55 -10.52 -10.51 -10.47 -10.45
-10.41 -10.38 -10.34 -10.31 -10.27 -10.23 -10.18 -10.14 -10.13 -10.12
-10.10 -10.09 -10.07 -10.05 -10.04 -10.00 -9.99 -9.96 -9.94 -9.90
-9.88 -9.86 -9.84 -9.78 -9.78 -9.76 -9.70 -9.70 -9.65 -9.63
-9.61 -9.55 -9.55 -9.54 -9.48 -9.42 -9.37 -9.33 -9.31 -9.31
-9.28 -9.25 -9.23 -9.22 -9.21 -9.21 -9.21 -9.17 -9.13 -9.11
-9.11 -9.06 -8.98 -8.93 -8.84 -8.79 -8.69 -8.65 -8.55 -8.51
-8.42 -8.36 -8.30 -8.24 -8.23 -8.22 -8.20 -8.20 -8.18 -8.14
-8.14 -8.11 -8.07 -8.07 -8.05 -8.00 -7.99 -7.97 -7.95 -7.93
-7.91 -7.90 -7.86 -7.80 -7.76 -7.69 -7.66 -7.59 -7.56 -7.51
-7.47 -7.45 -7.39 -7.31 -7.24 -7.19 -7.14 -7.11 -7.10 -7.08
-7.04 -7.00 -6.97 -6.94 -6.91 -6.87 -6.84 -6.81 -6.69 -6.69
-6.54 -6.54 -6.53 -6.53 -6.50 -6.50 -6.46 -6.46 -6.42 -6.41
-6.37 -6.36 -6.32 -6.31 -6.28 -6.27 -6.22 -6.20 -6.20 -6.16
-6.12 -6.11 -6.10 -6.08 -6.07 -6.06 -6.05 -6.04 -5.97 -5.97
-2.58 -2.58 -2.56 -2.56 -2.53 -2.53 -2.48 -2.48 -2.43 -2.42
-2.36 -2.35 -2.28 -2.28 -2.21 -2.21 -2.13 -2.04 -1.93 -1.82
-1.69 -1.56 -1.42 -1.28 -1.14 -1.09 -0.98 -0.95 -0.80 -0.76
-0.61 -0.54 -0.42 -0.33 -0.22 0.01 0.23 0.35 0.51 0.52
0.75 0.76 1.00 1.04 1.27 1.33 1.54 1.62 1.82 1.92
2.12 2.21 2.41 2.49 2.70 2.76 2.96 3.00 3.17 3.18
4.27 4.33 4.39 4.44 4.52 4.64 4.68 4.77 4.82 4.85
5.00 5.00 5.08 5.14 5.15 5.41 5.79 6.19 6.60 6.74
6.79 7.12 7.52 7.56 7.58 7.71 7.80 8.00 8.04 8.10
8.36 8.41 8.51 8.70 8.77 8.94 8.96 9.09 9.23 9.40
9.70 9.83 10.19 10.24 10.62 10.69 10.95 11.14 11.23 11.70
12.16 12.57 12.75 12.84 12.99 13.07 13.25 13.28 13.42 13.43
14.45 14.45 17.21 17.26 17.49 17.86 18.36 18.97 19.66 20.42
21.19 21.50 21.51 21.71 21.71 21.95 22.08 22.10 22.44 22.59
22.76 22.96 23.23 23.43 23.53 23.96 24.17 24.31 24.38 24.41
24.45 24.52 24.61 24.72 24.77 24.80 24.90 25.00 25.19 25.19
25.26 25.41 25.50 25.60 25.62 25.85 25.86 26.33 26.45 26.85
27.13 27.29 27.60 27.86 27.98 28.34 28.42 28.67 28.84 28.96
29.11 29.17 29.20 29.59 29.61 30.17 30.18 31.02 31.04 31.98
32.04 32.83 32.87 32.88 32.89 33.03 33.08 33.29 33.63 33.80
34.29 34.48 34.71 35.23 35.31 35.81 37.01 37.81 37.93 38.38
38.38 38.53 39.14 39.26 39.44 39.87 40.05 40.07 40.16 40.36
40.46 40.73 40.75 40.87 40.98 41.30 41.30 41.38 41.49 41.69
41.72 41.89 42.14 42.19 42.43 42.71 42.74 42.75 43.17 43.25
43.25 43.45 43.48 43.64 43.68 43.71 43.76 43.79 44.16 44.26
44.69 44.79 45.29 45.54 46.26 46.50 47.29 47.77 47.89 48.04
48.20 48.58 48.96 49.14 49.41 49.61 50.25 50.44 50.60 51.07
51.68 51.78 52.05 52.80 52.87 53.20 53.75 53.80 54.44 54.46
54.61 54.90 54.90 56.21 58.03 58.96 59.37 59.57 60.99 61.21
63.84 63.92 67.55 67.73 72.10 72.24 76.87 76.91 80.67 80.67
13 1 -10.60 -10.59 -10.58 -10.58 -10.55 -10.55 -10.52 -10.51 -10.47 -10.45
-10.41 -10.38 -10.34 -10.31 -10.27 -10.23 -10.18 -10.14 -10.13 -10.12
-10.10 -10.09 -10.07 -10.05 -10.04 -10.00 -9.99 -9.96 -9.94 -9.90
-9.88 -9.86 -9.84 -9.78 -9.78 -9.76 -9.70 -9.70 -9.65 -9.63
-9.61 -9.55 -9.55 -9.54 -9.48 -9.42 -9.37 -9.33 -9.31 -9.31
-9.28 -9.25 -9.23 -9.22 -9.21 -9.21 -9.21 -9.17 -9.13 -9.11
-9.11 -9.06 -8.98 -8.93 -8.84 -8.79 -8.69 -8.65 -8.55 -8.51
-8.42 -8.36 -8.30 -8.24 -8.23 -8.22 -8.20 -8.20 -8.18 -8.14
-8.14 -8.11 -8.07 -8.07 -8.05 -8.00 -7.99 -7.97 -7.95 -7.93
-7.91 -7.90 -7.86 -7.80 -7.76 -7.69 -7.66 -7.59 -7.56 -7.51
-7.47 -7.45 -7.39 -7.31 -7.24 -7.19 -7.14 -7.11 -7.10 -7.08
-7.04 -7.00 -6.97 -6.94 -6.91 -6.87 -6.84 -6.81 -6.69 -6.69
-6.54 -6.54 -6.53 -6.53 -6.50 -6.50 -6.46 -6.46 -6.42 -6.41
-6.37 -6.35 -6.32 -6.31 -6.28 -6.27 -6.22 -6.20 -6.20 -6.16
-6.12 -6.11 -6.10 -6.08 -6.07 -6.06 -6.05 -6.04 -5.97 -5.97
-2.58 -2.58 -2.56 -2.56 -2.53 -2.53 -2.48 -2.48 -2.43 -2.42
-2.36 -2.35 -2.28 -2.28 -2.21 -2.21 -2.13 -2.04 -1.93 -1.82
-1.69 -1.56 -1.42 -1.28 -1.14 -1.09 -0.98 -0.95 -0.80 -0.76
-0.61 -0.54 -0.42 -0.33 -0.22 0.01 0.23 0.35 0.51 0.52
0.75 0.76 1.00 1.04 1.27 1.33 1.54 1.62 1.82 1.92
2.12 2.21 2.41 2.49 2.70 2.76 2.96 3.00 3.17 3.18
4.27 4.33 4.39 4.44 4.52 4.64 4.68 4.77 4.82 4.85
5.00 5.00 5.08 5.14 5.15 5.41 5.79 6.19 6.60 6.74
6.79 7.12 7.52 7.56 7.58 7.71 7.80 8.00 8.04 8.10
8.36 8.41 8.51 8.70 8.77 8.94 8.96 9.09 9.23 9.40
9.70 9.83 10.19 10.24 10.62 10.69 10.95 11.14 11.23 11.70
12.16 12.57 12.75 12.84 12.99 13.07 13.25 13.28 13.42 13.43
14.45 14.45 17.21 17.26 17.49 17.86 18.36 18.97 19.66 20.42
21.19 21.50 21.51 21.71 21.71 21.95 22.08 22.10 22.44 22.59
22.76 22.96 23.23 23.43 23.53 23.96 24.17 24.31 24.38 24.41
24.45 24.52 24.61 24.72 24.77 24.80 24.90 25.00 25.19 25.19
25.26 25.41 25.50 25.60 25.62 25.85 25.86 26.33 26.45 26.85
27.13 27.29 27.60 27.86 27.98 28.34 28.42 28.67 28.84 28.96
29.11 29.17 29.20 29.59 29.61 30.17 30.18 31.02 31.04 31.98
32.04 32.83 32.87 32.88 32.89 33.03 33.08 33.29 33.63 33.80
34.29 34.48 34.71 35.23 35.31 35.81 37.01 37.81 37.93 38.38
38.38 38.53 39.14 39.26 39.44 39.87 40.05 40.07 40.16 40.36
40.46 40.73 40.75 40.87 40.98 41.30 41.30 41.38 41.49 41.69
41.72 41.89 42.14 42.19 42.43 42.71 42.74 42.75 43.17 43.25
43.25 43.45 43.48 43.64 43.68 43.71 43.76 43.79 44.16 44.26
44.69 44.79 45.29 45.54 46.26 46.50 47.29 47.77 47.89 48.04
48.20 48.58 48.96 49.14 49.41 49.61 50.25 50.44 50.60 51.07
51.68 51.78 52.05 52.80 52.87 53.20 53.75 53.80 54.44 54.46
54.61 54.90 54.90 56.21 58.03 58.96 59.37 59.57 60.99 61.21
63.84 63.92 67.55 67.73 72.10 72.24 76.87 76.91 80.67 80.67
siesta: Fermi energy = -4.282779 eV
siesta: Program's energy decomposition (eV):
siesta: Ebs = -2728.670512
siesta: Eions = 33121.289284
siesta: Ena = 1092.908409
siesta: Ekin = 18787.469200
siesta: Enl = -9583.231164
siesta: Eso = 0.000000
siesta: Eldau = 0.000000
siesta: DEna = 143.644792
siesta: DUscf = 6.294652
siesta: DUext = 0.000000
siesta: Enegf = 0.000000
siesta: Exc = -4291.755860
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Emeta = 0.000000
siesta: Emolmec = 0.000000
siesta: Ekinion = 0.000000
siesta: Eharris = -26965.959255
siesta: Etot = -26965.959254
siesta: FreeEng = -26965.977526
siesta: Final energy (eV):
siesta: Band Struct. = -2728.670512
siesta: Kinetic = 18787.469200
siesta: Hartree = 84864.698222
siesta: Eldau = 0.000000
siesta: Eso = 0.000000
siesta: Ext. field = 0.000000
siesta: Enegf = 0.000000
siesta: Exch.-corr. = -4291.755860
siesta: Ion-electron = -185661.172285
siesta: Ion-ion = 59334.801468
siesta: Ekinion = 0.000000
siesta: Total = -26965.959254
siesta: Fermi = -4.282779
siesta: Atomic forces (eV/Ang):
siesta: 1 0.000003 -0.000002 -0.357952
siesta: 2 0.000001 -0.000001 -0.040541
siesta: 3 0.000001 -0.000001 0.030599
siesta: 4 0.000001 -0.000001 -0.037905
siesta: 5 -0.000001 0.000001 -0.046678
siesta: 6 -0.000002 0.000001 0.062194
siesta: 7 0.000001 -0.000001 -0.045640
siesta: 8 0.000002 -0.000001 0.042741
siesta: 9 -0.000001 0.000000 -0.047648
siesta: 10 -0.000002 0.000001 0.023396
siesta: 11 -0.000001 0.000000 -0.002816
siesta: 12 0.000002 -0.000001 -0.005678
siesta: 13 0.000001 -0.000000 0.015283
siesta: 14 -0.000002 0.000001 -0.023832
siesta: 15 -0.000001 0.000001 0.030296
siesta: 16 0.000001 -0.000001 -0.030273
siesta: 17 0.000002 -0.000001 0.023854
siesta: 18 -0.000001 0.000000 -0.015265
siesta: 19 -0.000002 0.000001 0.005692
siesta: 20 0.000001 -0.000000 0.002824
siesta: 21 0.000002 -0.000001 -0.023395
siesta: 22 0.000001 -0.000000 0.047649
siesta: 23 -0.000002 0.000001 -0.042751
siesta: 24 -0.000001 0.000001 0.045632
siesta: 25 0.000002 -0.000001 -0.062210
siesta: 26 0.000001 -0.000001 0.046668
siesta: 27 -0.000001 0.000001 0.037894
siesta: 28 -0.000001 0.000001 -0.030610
siesta: 29 -0.000001 0.000001 0.040530
siesta: 30 -0.000003 0.000002 0.357942
siesta: ----------------------------------------
siesta: Tot 0.000000 0.000000 -0.000000
siesta: Stress tensor (static) (eV/Ang**3):
siesta: -0.049552 -0.000031 0.000001
siesta: -0.000031 -0.049588 -0.000000
siesta: 0.000001 -0.000000 -0.048369
siesta: Constrained stress tensor (static) (eV/Ang**3):
siesta: -0.049552 -0.000031 0.000000
siesta: -0.000031 -0.049588 0.000000
siesta: 0.000000 0.000000 0.000000
siesta: Cell volume = 583.434543 Ang**3
siesta: Pressure (static):
siesta: Solid Molecule Units
siesta: 0.00053552 0.00035898 Ry/Bohr**3
siesta: 0.04916972 0.03296041 eV/Ang**3
siesta: 78.77943021 52.80896913 kBar
(Free)E+ p_basis*V_orbitals = -26924.794295
(Free)Eharris+ p_basis*V_orbitals = -26924.794295
siesta: Electric dipole (a.u.) = 0.000000 0.000000 0.000020
siesta: Electric dipole (Debye) = 0.000000 0.000000 0.000052
dhscf: Vacuum level (max, mean) = 0.864952 0.864672 eV
>> End of run: 22-MAR-2023 4:22:28
Job completed
TACC: Shutdown complete. Exiting.
--
SIESTA is supported by the Spanish Research Agency (AEI) and by the European
H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
