1Siesta Version : v4.1-b4-351 2Architecture : x86_64-linux-n-62-26-19 3Compiler version: GNU Fortran (GCC) 9.3.0 4Compiler flags : mpifort -m64 -fPIC -O3 -march=native -ftree-vectorize -fexpensive-optimizatioons -funroll-loops -fprefetch-loop-arrays -fno-second-underscore -flto 5PP flags : -I/dtu/sw/dcc/SL73/2020-aug/generic/build-tools/1.0/include -I/dtu/sw/dcc/SL773/2020-aug/generic/gcc/9.3.0/include -I/dtu/sw/dcc/SL73/2020-aug/generic/gcc/9.3.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/zlib/1.2.11/include -I/dtu/sw/dcc/SL73/2020-aug/generic/numactl/2.0.12/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/libxml2/2.9.10/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/hwloc/2.2.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/knem/1.1.4/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/ucx/1.8.1/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/openmpi/4.0.4/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/szip/2.1.1/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/hdf5/1.12.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/pnetcdf/1.12.1/include -I/dtu/sw/dcc/SL73/2020-aug/generic/gen-zlib/1.2.11/include -I/dtu/sw/dcc/SL73/2020-aug/generic/openssl/1.1.1/include -I/dtu/sw/dcc/SL73/2020-aug/generic/libssh2/1.8.2/include -I/dtu/sw/dcc/SL73/2020-aug/generic/curl/7.65.1/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/netcdf/4.7.4/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/flook/0.8.1/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/fftw/3.3.8/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/parmetis/4.0.3/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/scalapack/2.1.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/lapack/3.9.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/blis/0.7.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/scotch/6.0.9/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/mumps/5.3.3/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/elpa/2020.05.001/include -DSIESTA__ELPA -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DCDF -DCDF4 -DSIESTA__FLOOK -DNCDF -DNCDF_4 -DNCDF_PARALLEL -DTS_NOCHECKS -DSIESTA__METIS -DSIESTA__MUMPS -DSIESTA__MRRR -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/elpa/2020.05.001/include/elpa 6Libraries : libncdf.a libfdict.a -lnetcdff -lnetcdf -lpnetcdf -lhdf5_hl -lhdf5 -lz -lzmuumps -lmumps_common -lesmumps -lscotch -lscotcherr -lpord -lparmetis -lmetis -lelpa -lscalapack -llapack -lblis -L/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/flook/0.8.1/lib -Wl,-rpath=/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/flook/0.8.1/lib -lflookall -ldl -flto -fuse-linker-plugin -lmetis 7PARALLEL version 8NetCDF support 9NetCDF-4 support 10NetCDF-4 MPI-IO support 11METIS ordering support 12Lua support 13 14* Running on 8 nodes in parallel 15>> Start of run: 23-JAN-2021 1:13:35 16 17 *********************** 18 * WELCOME TO SIESTA * 19 *********************** 20 21reinit: Reading from elec_au_111_abc.fdf 22 23reinit: ----------------------------------------------------------------------- 24reinit: System Name: elec_au_111_abc 25reinit: ----------------------------------------------------------------------- 26reinit: System Label: elec_au_111_abc 27reinit: ----------------------------------------------------------------------- 28 29initatom: Reading input for the pseudopotentials and atomic orbitals ---------- 30Species number: 1 Atomic number: 79 Label: Au 31 32Ground state valence configuration: 6s01 5d10 33Reading pseudopotential information in formatted form from Au.psf 34 35Pseudopotential generated from a relativistic atomic calculation 36 37Valence configuration for pseudopotential generation: 386s( 1.00) rc: 2.32 396p( 0.00) rc: 2.32 405d(10.00) rc: 2.32 415f( 0.00) rc: 2.32 42For Au, standard SIESTA heuristics set lmxkb to 3 43 (one more than the basis l, including polarization orbitals). 44Use PS.lmax or PS.KBprojectors blocks to override. 45Au: nkbl increased for l=1 due to the presence of a polarization orbital 46 47<basis_specs> 48=============================================================================== 49Au Z= 79 Mass= 196.97 Charge= 0.17977+309 50Lmxo=2 Lmxkb= 3 BasisType=split Semic=F 51L=0 Nsemic=0 Cnfigmx=6 52 i=1 nzeta=1 polorb=1 (6s) 53 splnorm: 0.15000 54 vcte: 0.0000 55 rinn: 0.0000 56 qcoe: 0.0000 57 qyuk: 0.0000 58 qwid: 0.10000E-01 59 rcs: 0.0000 60 lambdas: 1.0000 61L=1 Nsemic=0 Cnfigmx=6 62L=2 Nsemic=0 Cnfigmx=5 63 i=1 nzeta=1 polorb=0 (5d) 64 splnorm: 0.15000 65 vcte: 0.0000 66 rinn: 0.0000 67 qcoe: 0.0000 68 qyuk: 0.0000 69 qwid: 0.10000E-01 70 rcs: 0.0000 71 lambdas: 1.0000 72------------------------------------------------------------------------------- 73L=0 Nkbl=1 erefs: 0.17977+309 74L=1 Nkbl=2 erefs: 0.17977+309 0.17977+309 75L=2 Nkbl=1 erefs: 0.17977+309 76L=3 Nkbl=1 erefs: 0.17977+309 77=============================================================================== 78</basis_specs> 79 80atom: Called for Au (Z = 79) 81 82read_vps: Pseudopotential generation method: 83read_vps: ATM3 Troullier-Martins 84Valence charge for ps generation: 11.00000 85 86xc_check: Exchange-correlation functional: 87xc_check: Ceperley-Alder 88V l=0 = -2*Zval/r beyond r= 3.7361 89V l=1 = -2*Zval/r beyond r= 3.7361 90V l=2 = -2*Zval/r beyond r= 3.7361 91V l=3 = -2*Zval/r beyond r= 3.7361 92All V_l potentials equal beyond r= 2.2946 93This should be close to max(r_c) in ps generation 94All pots = -2*Zval/r beyond r= 3.7361 95Using large-core scheme for Vlocal 96 97atom: Estimated core radius 3.73611 98 99atom: Including non-local core corrections could be a good idea 100atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 4.07775 101atom: Maximum radius for r*vlocal+2*Zval: 3.78310 102GHOST: No ghost state for L = 0 103KBgen: More than one KB projector for l= 1 104KBgen: ghost states analysis will be not performed 105GHOST: No ghost state for L = 2 106GHOST: No ghost state for L = 3 107 108KBgen: Kleinman-Bylander projectors: 109 l= 0 rc= 2.382235 el= -0.445645 Ekb= 4.511922 kbcos= 0.274440 110 l= 1 rc= 2.382235 el= -0.065316 Ekb= 2.560647 kbcos= 0.223707 111 l= 1 rc= 2.382235 el= 0.001421 Ekb= 2.131832 kbcos= 0.034244 112 l= 2 rc= 2.382235 el= -0.526293 Ekb= -5.024070 kbcos= -0.676934 113 l= 3 rc= 2.382235 el= 0.003438 Ekb= -2.070042 kbcos= -0.013117 114 115KBgen: Total number of Kleinman-Bylander projectors: 19 116atom: ------------------------------------------------------------------------- 117 118atom: SANKEY-TYPE ORBITALS: 119 120SPLIT: Orbitals with angular momentum L= 0 121 122SPLIT: Basis orbitals for state 6s 123 124SPLIT: PAO cut-off radius determined from an 125SPLIT: energy shift= 0.005000 Ry 126 127 izeta = 1 128 lambda = 1.000000 129 rc = 7.246712 130 energy = -0.441368 131 kinetic = 0.367640 132 potential(screened) = -0.809008 133 potential(ionic) = -8.408267 134 135SPLIT: Orbitals with angular momentum L= 2 136 137SPLIT: Basis orbitals for state 5d 138 139SPLIT: PAO cut-off radius determined from an 140SPLIT: energy shift= 0.005000 Ry 141 142 izeta = 1 143 lambda = 1.000000 144 rc = 5.106662 145 energy = -0.521343 146 kinetic = 4.852314 147 potential(screened) = -5.373657 148 potential(ionic) = -16.114240 149 150POLgen: Perturbative polarization orbital with L= 1 151 152POLgen: Polarization orbital for state 6s 153 154 izeta = 1 155 rc = 7.246712 156 energy = -0.107868 157 kinetic = 0.647525 158 potential(screened) = -0.755394 159 potential(ionic) = -7.869443 160atom: Total number of Sankey-type orbitals: 9 161 162atm_pop: Valence configuration (for local Pseudopot. screening): 163 6s( 1.00) 164 6p( 0.00) 165 5d(10.00) 166Vna: chval, zval: 11.00000 11.00000 167 168Vna: Cut-off radius for the neutral-atom potential: 7.246712 169 170atom: _________________________________________________________________________ 171 172prinput: Basis input ---------------------------------------------------------- 173 174PAO.BasisType split 175 176%block ChemicalSpeciesLabel 177 1 79 Au # Species index, atomic number, species label 178%endblock ChemicalSpeciesLabel 179 180%block PAO.Basis # Define Basis set 181Au 2 # Species label, number of l-shells 182 n=6 0 1 P 1 # n, l, Nzeta, Polarization, NzetaPol 183 7.247 184 1.000 185 n=5 2 1 # n, l, Nzeta 186 5.107 187 1.000 188%endblock PAO.Basis 189 190prinput: ---------------------------------------------------------------------- 191 192Dumping basis to NetCDF file Au.ion.nc 193coor: Atomic-coordinates input format = Cartesian coordinates 194coor: (in units of alat) 195 196siesta: WARNING: XV file not found 197 198siesta: Atomic coordinates (Bohr) and species 199siesta: 0.00000 0.00000 0.00000 1 1 200siesta: 2.76194 1.59461 4.51023 1 2 201siesta: 2.76194 -1.59461 9.02046 1 3 202 203siesta: System type = bulk 204 205initatomlists: Number of atoms, orbitals, and projectors: 3 27 57 206 207coxmol: Writing XMOL coordinates into file elec_au_111_abc.xyz 208 209siesta: ******************** Simulation parameters **************************** 210siesta: 211siesta: The following are some of the parameters of the simulation. 212siesta: A complete list of the parameters used, including default values, 213siesta: can be found in file out.fdf 214siesta: 215redata: Spin configuration = none 216redata: Number of spin components = 1 217redata: Time-Reversal Symmetry = T 218redata: Spin spiral = F 219redata: Long output = F 220redata: Number of Atomic Species = 1 221redata: Charge density info will appear in .RHO file 222redata: Write Mulliken Pop. = Atomic and Orbital charges 223redata: Matel table size (NRTAB) = 1024 224redata: Mesh Cutoff = 350.0000 Ry 225redata: Net charge of the system = 0.0000 |e| 226redata: Min. number of SCF Iter = 0 227redata: Max. number of SCF Iter = 300 228redata: SCF convergence failure will abort job 229redata: SCF mix quantity = Hamiltonian 230redata: Mix DM or H after convergence = F 231redata: Recompute H after scf cycle = F 232redata: Mix DM in first SCF step = T 233redata: Write Pulay info on disk = F 234redata: New DM Occupancy tolerance = 0.000000000001 235redata: No kicks to SCF 236redata: DM Mixing Weight for Kicks = 0.5000 237redata: Require Harris convergence for SCF = F 238redata: Harris energy tolerance for SCF = 0.000100 eV 239redata: Require DM convergence for SCF = T 240redata: DM tolerance for SCF = 0.000100 241redata: Require EDM convergence for SCF = F 242redata: EDM tolerance for SCF = 0.001000 eV 243redata: Require H convergence for SCF = T 244redata: Hamiltonian tolerance for SCF = 0.001000 eV 245redata: Require (free) Energy convergence for SCF = F 246redata: (free) Energy tolerance for SCF = 0.000100 eV 247redata: Using Saved Data (generic) = F 248redata: Use continuation files for DM = T 249redata: Neglect nonoverlap interactions = F 250redata: Method of Calculation = Diagonalization 251redata: Electronic Temperature = 99.9993 K 252redata: Fix the spin of the system = F 253redata: Dynamics option = Single-point calculation 254mix.SCF: Pulay mixing = Pulay 255mix.SCF: Variant = stable 256mix.SCF: History steps = 5 257mix.SCF: Linear mixing weight = 0.030000 258mix.SCF: Mixing weight = 0.030000 259mix.SCF: SVD condition = 0.1000E-07 260redata: Save all siesta data in one NC = F 261redata: *********************************************************************** 262 263%block SCF.Mixers 264 Pulay 265%endblock SCF.Mixers 266 267%block SCF.Mixer.Pulay 268 # Mixing method 269 method pulay 270 variant stable 271 272 # Mixing options 273 weight 0.0300 274 weight.linear 0.0300 275 history 5 276%endblock SCF.Mixer.Pulay 277 278DM_history_depth set to one: no extrapolation allowed by default for geometry relaxation 279Size of DM history Fstack: 1 280Total number of electrons: 33.000000 281Total ionic charge: 33.000000 282 283* ProcessorY, Blocksize: 2 3 284 285 286* Orbital distribution balance (max,min): 6 3 287 288k-point displ. along 1 input, could be: 0.00 0.50 289k-point displ. along 2 input, could be: 0.00 0.50 290k-point displ. along 3 input, could be: 0.00 0.50 291 Kpoints in: 1984 . Kpoints trimmed: 1960 292 293siesta: k-grid: Number of k-points = 1960 294siesta: k-grid: Cutoff (effective) = 11.692 Ang 295siesta: k-grid: Supercell and displacements 296siesta: k-grid: 8 0 0 0.000 297siesta: k-grid: 0 8 0 0.000 298siesta: k-grid: 0 0 60 0.000 299 300diag: Algorithm = Expert 301diag: Parallel over k = T 302diag: Use parallel 2D distribution = T 303diag: Parallel block-size = 3 304diag: Parallel distribution = 2 x 4 305diag: Used triangular part = Lower 306diag: Absolute tolerance = 0.100E-15 307diag: Orthogonalization factor = 0.100E-05 308diag: Memory factor = 1.0000 309 310superc: Internal auxiliary supercell: 9 x 9 x 5 = 405 311superc: Number of atoms, orbitals, and projectors: 1215 10935 23085 312 313 314ts: ************************************************************** 315ts: Save H and S matrices = T 316ts: Save DM and EDM matrices = T 317ts: Only save the overlap matrix S = F 318ts: ************************************************************** 319 320************************ Begin: TS CHECKS AND WARNINGS ************************ 321************************ End: TS CHECKS AND WARNINGS ************************** 322 323 324 ==================================== 325 Single-point calculation 326 ==================================== 327 328superc: Internal auxiliary supercell: 9 x 9 x 5 = 405 329superc: Number of atoms, orbitals, and projectors: 1215 10935 23085 330 331outcell: Unit cell vectors (Ang): 332 2.923110 0.000000 0.000000 333 1.461555 2.531488 0.000000 334 0.000000 0.000000 7.160128 335 336outcell: Cell vector modules (Ang) : 2.923110 2.923110 7.160128 337outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 60.0000 338outcell: Cell volume (Ang**3) : 52.9836 339<dSpData1D:S at geom step 0 340 <sparsity:sparsity for geom step 0 341 nrows_g=27 nrows=6 sparsity=11.4047 nnzs=8314, refcount: 7> 342 <dData1D:(new from dSpData1D) n=8314, refcount: 1> 343refcount: 1> 344new_DM -- step: 1 345Initializing Density Matrix... 346 347Attempting to read DM from file... Failed... 348DM filled with atomic data: 349<dSpData2D:DM initialized from atoms 350 <sparsity:sparsity for geom step 0 351 nrows_g=27 nrows=6 sparsity=11.4047 nnzs=8314, refcount: 8> 352 <dData2D:DM n=8314 m=1, refcount: 1> 353refcount: 1> 354No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 70 237 355New grid distribution: 1 356 1 1: 15 1: 8 1: 12 357 2 1: 15 1: 8 13: 23 358 3 1: 15 1: 8 24: 34 359 4 1: 15 1: 8 35: 45 360 5 1: 15 9: 15 1: 12 361 6 1: 15 9: 15 13: 23 362 7 1: 15 9: 15 24: 34 363 8 1: 15 9: 15 35: 45 364 365InitMesh: MESH = 30 x 30 x 90 = 81000 366InitMesh: (bp) = 15 x 15 x 45 = 10125 367InitMesh: Mesh cutoff (required, used) = 350.000 388.144 Ry 368ExtMesh (bp) on 0 = 107 x 100 x 112 = 1198400 369New grid distribution: 2 370 1 1: 15 1: 7 1: 12 371 2 1: 15 1: 7 13: 23 372 3 1: 15 1: 8 24: 34 373 4 1: 15 1: 8 35: 45 374 5 1: 15 8: 15 1: 12 375 6 1: 15 8: 15 13: 23 376 7 1: 15 9: 15 24: 34 377 8 1: 15 9: 15 35: 45 378New grid distribution: 3 379 1 1: 15 1: 8 1: 12 380 2 1: 15 9: 15 1: 12 381 3 1: 15 1: 8 24: 34 382 4 1: 15 9: 15 13: 23 383 5 1: 15 1: 8 13: 23 384 6 1: 15 1: 8 35: 45 385 7 1: 15 9: 15 24: 34 386 8 1: 15 9: 15 35: 45 387Setting up quadratic distribution... 388ExtMesh (bp) on 0 = 107 x 99 x 112 = 1186416 389PhiOnMesh: Number of (b)points on node 0 = 1260 390PhiOnMesh: nlist on node 0 = 103684 391 392stepf: Fermi-Dirac step function 393 394siesta: Program's energy decomposition (eV): 395siesta: Ebs = -264.425963 396siesta: Eions = 3513.674752 397siesta: Ena = 174.746452 398siesta: Ekin = 1869.975698 399siesta: Enl = -859.924312 400siesta: Eso = 0.000000 401siesta: Edftu = 0.000000 402siesta: DEna = 33.957873 403siesta: DUscf = 2.396393 404siesta: DUext = 0.000000 405siesta: Exc = -420.837167 406siesta: eta*DQ = 0.000000 407siesta: Emadel = 0.000000 408siesta: Emeta = 0.000000 409siesta: Emolmec = 0.000000 410siesta: Ekinion = 0.000000 411siesta: Eharris = -2710.429042 412siesta: Etot = -2713.359817 413siesta: FreeEng = -2713.360251 414 415 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 416 scf: 1 -2710.429042 -2713.359817 -2713.360251 0.217412 -2.471786 1.761168 417timer: Routine,Calls,Time,% = IterSCF 1 3.538 70.85 418 scf: 2 -2713.460601 -2713.410393 -2713.410802 0.003025 -2.515291 1.684261 419 scf: 3 -2714.298939 -2713.934580 -2713.934907 0.058745 -3.395983 0.023541 420 scf: 4 -2713.934292 -2713.934476 -2713.934804 0.001190 -3.414440 0.022088 421 scf: 5 -2713.934691 -2713.934610 -2713.934938 0.001232 -3.407659 0.004265 422 scf: 6 -2713.934606 -2713.934608 -2713.934936 0.000047 -3.407470 0.005185 423 scf: 7 -2713.934615 -2713.934613 -2713.934941 0.000361 -3.409249 0.000070 424 scf: 8 -2713.934613 -2713.934613 -2713.934941 0.000016 -3.409239 0.000031 425 426SCF Convergence by DM+H criterion 427max |DM_out - DM_in| : 0.0000159354 428max |H_out - H_in| (eV) : 0.0000305794 429SCF cycle converged after 8 iterations 430 431Using DM_out to compute the final energy and forces 432No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 70 237 433 434siesta: E_KS(eV) = -2713.9346 435 436siesta: E_KS - E_eggbox = -2713.9346 437 438siesta: Atomic forces (eV/Ang): 439---------------------------------------- 440 Tot 0.000000 -0.000000 -0.000000 441---------------------------------------- 442 Max 0.000000 443 Res 0.000000 sqrt( Sum f_i^2 / 3N ) 444---------------------------------------- 445 Max 0.000000 constrained 446 447Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 24.24 24.24 50.73 0.00 0.00 -0.00 448(Free)E + p*V (eV/cell) -2715.0285 449Target enthalpy (eV/cell) -2713.9349 450 451mulliken: Atomic and Orbital Populations: 452 453Species: Au 454Atom Qatom Qorb 455 6s 5dxy 5dyz 5dz2 5dxz 5dx2-y2 6Ppy 6Ppz 456 6Ppx 457 1 11.000 1.005 1.907 1.919 1.892 1.919 1.907 0.151 0.148 458 0.151 459 2 11.000 1.005 1.907 1.919 1.892 1.919 1.907 0.151 0.148 460 0.151 461 3 11.000 1.005 1.907 1.919 1.892 1.919 1.907 0.151 0.148 462 0.151 463 464mulliken: Qtot = 33.000 465 466coxmol: Writing XMOL coordinates into file elec_au_111_abc.xyz 467 468siesta: Eigenvalues (eV): 469 ik is eps 470 1 1 -10.3397 -10.0996 -9.7922 -9.6340 -8.4631 -8.0572 -8.0232 -7.5563 -7.5017 -7.3294 471 -5.9325 -5.8317 -5.7700 -5.6243 -5.4141 -5.2823 -3.2538 -2.1842 1.7760 5.8022 472 6.0326 9.1819 10.3933 10.7666 17.0119 17.0616 19.2201 473 2 1 -10.4368 -9.6373 -9.3946 -9.2452 -8.5945 -8.4881 -8.3880 -7.8633 -7.4845 -7.3760 474 -6.8073 -6.7709 -5.9713 -5.9110 -5.7027 -5.2943 -3.2642 -2.8665 4.6658 7.0300 475 8.7415 9.1429 9.6461 11.7316 14.3675 15.3168 21.6569 476 3 1 -10.4368 -9.6373 -9.3946 -9.2452 -8.5945 -8.4881 -8.3880 -7.8633 -7.4845 -7.3760 477 -6.8073 -6.7709 -5.9713 -5.9110 -5.7027 -5.2943 -3.2642 -2.8665 4.6658 7.0300 478 8.7415 9.1429 9.6461 11.7316 14.3675 15.3168 21.6569 479 4 1 -10.3397 -10.0996 -9.7922 -9.6340 -8.4631 -8.0572 -8.0232 -7.5563 -7.5017 -7.3294 480 -5.9325 -5.8317 -5.7700 -5.6243 -5.4141 -5.2823 -3.2538 -2.1842 1.7760 5.8022 481 6.0326 9.1819 10.3933 10.7666 17.0119 17.0616 19.2201 482 5 1 -10.0317 -9.8108 -9.7258 -9.5749 -8.6295 -8.3408 -7.8605 -7.5448 -7.3195 -7.2185 483 -6.1638 -5.8983 -5.7640 -5.5368 -5.2078 -3.6292 -1.3261 -0.3860 -0.3461 3.4861 484 3.7420 7.5768 9.9838 11.8395 12.6778 14.4219 17.9146 485 6 1 -9.7069 -9.3364 -9.3364 -9.0786 -8.5369 -8.5369 -7.9107 -7.9107 -7.1367 -6.9218 486 -6.9218 -6.2804 -5.8741 -5.8741 -5.5327 -1.4987 -1.4987 0.9132 1.8245 2.8939 487 2.8939 5.0392 7.3827 7.3827 12.3195 15.2873 15.2873 488 7 1 -9.7069 -9.3364 -9.3364 -9.0786 -8.5369 -8.5369 -7.9107 -7.9107 -7.1367 -6.9218 489 -6.9218 -6.2804 -5.8741 -5.8741 -5.5327 -1.4987 -1.4987 0.9132 1.8245 2.8939 490 2.8939 5.0392 7.3827 7.3827 12.3195 15.2873 15.2873 491 8 1 -10.0317 -9.8108 -9.7258 -9.5749 -8.6295 -8.3408 -7.8605 -7.5448 -7.3195 -7.2185 492 -6.1638 -5.8983 -5.7640 -5.5368 -5.2078 -3.6292 -1.3261 -0.3860 -0.3461 3.4861 493 3.7420 7.5768 9.9838 11.8395 12.6778 14.4219 17.9146 494 9 1 -10.4368 -9.6373 -9.3946 -9.2452 -8.5945 -8.4881 -8.3880 -7.8633 -7.4845 -7.3760 495 -6.8073 -6.7709 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9.1429 9.6461 11.7316 14.3675 15.3168 21.6569 509 14 1 -9.5466 -9.5466 -9.4012 -8.9355 -8.9355 -8.4998 -8.1534 -7.6659 -7.6659 -7.1376 510 -6.5793 -6.5308 -6.5308 -5.4065 -5.4065 -3.7310 -0.9023 -0.9023 2.4449 2.4449 511 7.3484 8.2708 8.2708 8.2766 11.7976 11.7976 19.1572 512 15 1 -9.7069 -9.3364 -9.3364 -9.0786 -8.5369 -8.5369 -7.9107 -7.9107 -7.1367 -6.9218 513 -6.9218 -6.2804 -5.8741 -5.8741 -5.5327 -1.4987 -1.4987 0.9132 1.8245 2.8939 514 2.8939 5.0392 7.3827 7.3827 12.3195 15.2873 15.2873 515 16 1 -9.5466 -9.5466 -9.4012 -8.9355 -8.9355 -8.4998 -8.1534 -7.6659 -7.6659 -7.1376 516 -6.5793 -6.5308 -6.5308 -5.4065 -5.4065 -3.7310 -0.9023 -0.9023 2.4449 2.4449 517 7.3484 8.2708 8.2708 8.2766 11.7976 11.7976 19.1572 518 17 1 -10.4368 -9.6373 -9.3946 -9.2452 -8.5945 -8.4881 -8.3880 -7.8633 -7.4845 -7.3760 519 -6.8073 -6.7709 -5.9713 -5.9110 -5.7027 -5.2943 -3.2642 -2.8665 4.6658 7.0300 520 8.7415 9.1429 9.6461 11.7316 14.3675 15.3168 21.6569 521 18 1 -11.6538 -9.6480 -9.6480 -8.6642 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22.0867 1820 451 1 -12.3961 -10.5158 -10.2106 -8.3751 -8.1484 -8.1071 -7.9100 -7.8677 -7.8596 -7.6859 1821 -7.4836 -7.3614 -6.6261 -6.6115 -6.1334 -5.9508 -5.8109 -4.4558 4.0749 8.3107 1822 15.1046 17.3467 19.5867 20.0733 20.0905 22.9035 22.9807 1823 452 1 -12.8096 -10.9084 -10.6271 -8.0401 -7.9959 -7.9959 -7.9352 -7.9352 -7.8000 -7.8000 1824 -7.7172 -6.5718 -6.5718 -6.4182 -6.1925 -6.1925 -5.7716 -5.7716 3.6159 7.9524 1825 19.8147 19.8147 20.7445 20.7445 23.1871 23.5470 23.5470 1826 453 1 -12.3930 -10.4810 -10.2512 -8.2790 -8.2425 -8.1315 -7.8094 -7.8053 -7.8000 -7.6205 1827 -7.6127 -7.5392 -6.8028 -6.6589 -6.4680 -5.4930 -5.3150 -4.7815 3.9694 8.4140 1828 15.4738 16.9291 18.3469 20.8657 21.6407 21.7147 23.0573 1829 454 1 -11.2653 -9.7776 -9.6798 -8.9807 -8.5821 -8.5197 -8.0384 -7.6455 -7.6430 -7.4631 1830 -7.2240 -6.7924 -6.7615 -6.6965 -6.1744 -5.3340 -4.2750 -3.5300 4.8498 7.7668 1831 10.1955 12.4372 13.2972 13.9581 18.5278 20.1852 21.6674 1832 455 1 -10.1657 -10.0351 -9.8954 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-3.5197 -2.3923 4.7297 5.6686 1858 8.0663 10.6409 10.8857 11.2429 13.3273 16.4742 21.0493 1859 464 1 -9.9669 -9.8248 -9.6979 -9.5947 -8.4890 -8.4369 -8.2621 -7.4398 -7.2579 -7.0410 1860 -6.3124 -5.8688 -5.8119 -5.5016 -5.1399 -3.5605 -1.2330 -0.5371 -0.2709 2.7806 1861 4.6721 7.4691 9.1843 11.4847 13.4483 15.6690 16.6477 1862 465 1 -9.6755 -9.4547 -9.1733 -9.0656 -8.5860 -8.5277 -8.1410 -7.7334 -7.2144 -7.0500 1863 -6.7922 -6.3199 -5.8445 -5.8154 -5.4869 -1.4584 -1.4321 0.8161 1.8299 1.9773 1864 3.8866 5.3176 6.2702 8.5684 12.0593 14.3244 15.7412 1865 466 1 -9.6574 -9.4213 -9.4054 -8.9494 -8.8843 -8.4904 -8.1929 -7.7856 -7.6039 -7.1057 1866 -6.6950 -6.4982 -6.4794 -5.3688 -5.3676 -3.7197 -1.6096 -0.1549 2.5228 2.5517 1867 6.6742 6.9952 9.0139 9.6208 10.5512 12.8531 18.8618 1868 467 1 -10.3383 -9.5645 -9.5496 -9.3058 -8.6833 -8.4527 -8.2819 -7.9328 -7.5740 -7.1415 1869 -7.0024 -6.7859 -6.0922 -5.8715 -5.5227 -5.2825 -3.5197 -2.3923 4.7297 5.6686 1870 8.0663 10.6409 10.8857 11.2429 13.3273 16.4742 21.0493 1871 468 1 -11.2653 -9.7776 -9.6798 -8.9807 -8.5821 -8.5197 -8.0384 -7.6455 -7.6430 -7.4631 1872 -7.2240 -6.7924 -6.7615 -6.6965 -6.1744 -5.3340 -4.2750 -3.5300 4.8498 7.7668 1873 10.1955 12.4372 13.2972 13.9581 18.5278 20.1852 21.6674 1874 469 1 -11.6148 -9.8403 -9.5825 -8.8495 -8.4476 -8.4203 -8.2896 -8.1235 -7.6706 -7.5827 1875 -7.0026 -6.9332 -6.8479 -6.4528 -6.2351 -5.8910 -4.7934 -3.6192 4.8693 9.0677 1876 11.4000 11.7165 16.0008 16.6256 18.1388 18.7603 23.1986 1877 470 1 -11.3395 -9.9577 -9.2989 -9.2504 -8.4061 -8.2111 -8.1682 -7.7259 -7.7039 -7.5165 1878 -7.1044 -6.6623 -6.5844 -6.3600 -6.3043 -5.5673 -5.2288 -3.1554 5.6997 7.9347 1879 8.9923 11.9447 13.4750 14.7502 18.0706 20.4854 22.0867 1880 471 1 -10.5032 -9.7568 -9.3971 -8.9336 -8.7429 -8.4631 -8.3003 -7.8088 -7.5344 -7.4147 1881 -6.6965 -6.6844 -6.1117 -5.8621 -5.7181 -5.3257 -4.0152 -2.1713 4.7759 7.1544 1882 7.8464 8.6617 10.1142 12.7113 14.1360 15.4248 21.7741 1883 472 1 -9.6574 -9.4213 -9.4054 -8.9494 -8.8843 -8.4904 -8.1929 -7.7856 -7.6039 -7.1057 1884 -6.6950 -6.4982 -6.4794 -5.3688 -5.3676 -3.7197 -1.6096 -0.1549 2.5228 2.5517 1885 6.6742 6.9952 9.0139 9.6208 10.5512 12.8531 18.8618 1886 473 1 -9.6755 -9.4547 -9.1733 -9.0656 -8.5860 -8.5277 -8.1410 -7.7334 -7.2144 -7.0500 1887 -6.7922 -6.3199 -5.8445 -5.8154 -5.4869 -1.4584 -1.4321 0.8161 1.8299 1.9773 1888 3.8866 5.3176 6.2702 8.5684 12.0593 14.3244 15.7412 1889 474 1 -9.6755 -9.4547 -9.1733 -9.0656 -8.5860 -8.5277 -8.1410 -7.7334 -7.2144 -7.0500 1890 -6.7922 -6.3199 -5.8445 -5.8154 -5.4869 -1.4584 -1.4321 0.8161 1.8299 1.9773 1891 3.8866 5.3176 6.2702 8.5684 12.0593 14.3244 15.7412 1892 475 1 -9.9669 -9.8248 -9.6979 -9.5947 -8.4890 -8.4369 -8.2621 -7.4398 -7.2579 -7.0410 1893 -6.3124 -5.8688 -5.8119 -5.5016 -5.1399 -3.5605 -1.2330 -0.5371 -0.2709 2.7806 1894 4.6721 7.4691 9.1843 11.4847 13.4483 15.6690 16.6477 1895 476 1 -10.1657 -10.0351 -9.8954 -9.7213 -8.5092 -8.3422 -8.0193 -7.5496 -7.3222 -7.2267 1896 -6.1552 -5.8507 -5.8429 -5.5957 -5.3270 -5.2327 -2.9078 -2.1547 1.8061 4.4744 1897 6.9968 8.0206 10.4789 12.8393 15.9237 18.1080 18.1236 1898 477 1 -10.3383 -9.5645 -9.5496 -9.3058 -8.6833 -8.4527 -8.2819 -7.9328 -7.5740 -7.1415 1899 -7.0024 -6.7859 -6.0922 -5.8715 -5.5227 -5.2825 -3.5197 -2.3923 4.7297 5.6686 1900 8.0663 10.6409 10.8857 11.2429 13.3273 16.4742 21.0493 1901 478 1 -10.5032 -9.7568 -9.3971 -8.9336 -8.7429 -8.4631 -8.3003 -7.8088 -7.5344 -7.4147 1902 -6.6965 -6.6844 -6.1117 -5.8621 -5.7181 -5.3257 -4.0152 -2.1713 4.7759 7.1544 1903 7.8464 8.6617 10.1142 12.7113 14.1360 15.4248 21.7741 1904 479 1 -10.4944 -10.1381 -9.7987 -9.4576 -8.5310 -7.9971 -7.7409 -7.7197 -7.5243 -7.0802 1905 -5.8017 -5.7555 -5.7042 -5.6595 -5.5367 -5.4194 -4.2577 -1.4786 1.9024 5.1385 1906 7.2302 8.7839 10.1985 10.5423 15.8413 18.1312 19.9362 1907 480 1 -10.0387 -10.0175 -9.7093 -9.3423 -8.7510 -8.2565 -7.8188 -7.6137 -7.3260 -6.9811 1908 -6.1608 -5.9096 -5.8563 -5.5300 -5.2321 -3.6937 -2.0233 -0.3907 0.5687 2.8865 1909 4.3235 7.9053 10.1992 10.4720 13.0927 13.8810 18.7834 1910 481 1 -9.9669 -9.8248 -9.6979 -9.5947 -8.4890 -8.4369 -8.2621 -7.4398 -7.2579 -7.0410 1911 -6.3124 -5.8688 -5.8119 -5.5016 -5.1399 -3.5605 -1.2330 -0.5371 -0.2709 2.7806 1912 4.6721 7.4691 9.1843 11.4847 13.4483 15.6690 16.6477 1913 482 1 -9.6574 -9.4213 -9.4054 -8.9494 -8.8843 -8.4904 -8.1929 -7.7856 -7.6039 -7.1057 1914 -6.6950 -6.4982 -6.4794 -5.3688 -5.3676 -3.7197 -1.6096 -0.1549 2.5228 2.5517 1915 6.6742 6.9952 9.0139 9.6208 10.5512 12.8531 18.8618 1916 483 1 -10.0387 -10.0175 -9.7093 -9.3423 -8.7510 -8.2565 -7.8188 -7.6137 -7.3260 -6.9811 1917 -6.1608 -5.9096 -5.8563 -5.5300 -5.2321 -3.6937 -2.0233 -0.3907 0.5687 2.8865 1918 4.3235 7.9053 10.1992 10.4720 13.0927 13.8810 18.7834 1919 484 1 -10.2591 -10.1964 -9.9695 -9.7965 -8.5151 -8.2706 -7.7308 -7.6790 -7.2389 -6.8450 1920 -5.4848 -5.3759 -5.3400 -5.2264 -5.1170 -2.8653 -2.4687 -1.8537 0.3425 1.8174 1921 2.9287 9.0692 9.4027 13.1842 14.9111 16.4792 17.1879 1922 485 1 -9.9669 -9.8248 -9.6979 -9.5947 -8.4890 -8.4369 -8.2621 -7.4398 -7.2579 -7.0410 1923 -6.3124 -5.8688 -5.8119 -5.5016 -5.1399 -3.5605 -1.2330 -0.5371 -0.2709 2.7806 1924 4.6721 7.4691 9.1843 11.4847 13.4483 15.6690 16.6477 1925 486 1 -9.6574 -9.4213 -9.4054 -8.9494 -8.8843 -8.4904 -8.1929 -7.7856 -7.6039 -7.1057 1926 -6.6950 -6.4982 -6.4794 -5.3688 -5.3676 -3.7197 -1.6096 -0.1549 2.5228 2.5517 1927 6.6742 6.9952 9.0139 9.6208 10.5512 12.8531 18.8618 1928 487 1 -10.0387 -10.0175 -9.7093 -9.3423 -8.7510 -8.2565 -7.8188 -7.6137 -7.3260 -6.9811 1929 -6.1608 -5.9096 -5.8563 -5.5300 -5.2321 -3.6937 -2.0233 -0.3907 0.5687 2.8865 1930 4.3235 7.9053 10.1992 10.4720 13.0927 13.8810 18.7834 1931 488 1 -10.2591 -10.1964 -9.9695 -9.7965 -8.5151 -8.2706 -7.7308 -7.6790 -7.2389 -6.8450 1932 -5.4848 -5.3759 -5.3400 -5.2264 -5.1170 -2.8653 -2.4687 -1.8537 0.3425 1.8174 1933 2.9287 9.0692 9.4027 13.1842 14.9111 16.4792 17.1879 1934 489 1 -10.1422 -10.0243 -9.9342 -9.7055 -8.5689 -8.3228 -8.0104 -7.5780 -7.2851 -7.1860 1935 -6.1903 -5.8635 -5.8431 -5.5923 -5.3177 -5.2327 -3.0123 -1.9908 1.8229 4.2942 1936 7.1386 7.8531 10.5104 13.1368 15.7600 17.9413 18.2531 1937 490 1 -10.3230 -9.6083 -9.5400 -9.2863 -8.7097 -8.4338 -8.2654 -7.9408 -7.5874 -7.1029 1938 -7.0334 -6.7848 -6.1154 -5.8614 -5.5002 -5.2824 -3.6107 -2.2577 4.7527 5.4526 1939 7.9999 10.7756 10.7893 11.5475 13.1891 16.6314 20.9257 1940 491 1 -10.5091 -9.7740 -9.3925 -8.8988 -8.7583 -8.4694 -8.2764 -7.8061 -7.5494 -7.4079 1941 -6.6894 -6.6628 -6.1521 -5.8469 -5.7054 -5.3317 -4.1132 -2.0671 4.8058 6.8825 1942 7.9317 8.5260 10.3538 12.8497 13.9706 15.5706 21.7492 1943 492 1 -10.5128 -10.1407 -9.7950 -9.4450 -8.5368 -7.9911 -7.7629 -7.7401 -7.4451 -7.0431 1944 -5.7957 -5.7353 -5.6961 -5.6649 -5.5567 -5.4455 -4.3918 -1.3791 1.9324 5.0177 1945 7.4404 8.5133 10.3212 10.5822 15.6727 18.2733 20.0023 1946 493 1 -10.0436 -10.0346 -9.7036 -9.3178 -8.7628 -8.2457 -7.8529 -7.6292 -7.2724 -6.9465 1947 -6.1828 -5.9079 -5.8681 -5.5253 -5.2349 -3.7018 -2.1117 -0.3851 0.7030 2.7714 1948 4.4497 7.9723 9.9660 10.5076 12.9053 14.0504 18.8670 1949 494 1 -9.6659 -9.4678 -9.1471 -9.0616 -8.5956 -8.5298 -8.1763 -7.7134 -7.2376 -7.0659 1950 -6.7756 -6.3299 -5.8326 -5.8018 -5.4753 -1.4441 -1.4134 0.7829 1.8404 1.8533 1951 4.0336 5.3966 6.1182 8.7423 11.9831 14.1561 15.7580 1952 495 1 -9.6659 -9.4678 -9.1471 -9.0616 -8.5956 -8.5298 -8.1763 -7.7134 -7.2376 -7.0659 1953 -6.7756 -6.3299 -5.8326 -5.8018 -5.4753 -1.4441 -1.4134 0.7829 1.8404 1.8533 1954 4.0336 5.3966 6.1182 8.7423 11.9831 14.1561 15.7580 1955 496 1 -9.9536 -9.8580 -9.6899 -9.5673 -8.4699 -8.4661 -8.2947 -7.4662 -7.2214 -6.9959 1956 -6.3424 -5.8642 -5.8284 -5.4938 -5.1302 -3.5507 -1.3534 -0.4236 -0.2482 2.6970 1957 4.8095 7.4633 9.0627 11.3179 13.6726 15.8293 16.4436 1958 497 1 -10.3230 -9.6083 -9.5400 -9.2863 -8.7097 -8.4338 -8.2654 -7.9408 -7.5874 -7.1029 1959 -7.0334 -6.7848 -6.1154 -5.8614 -5.5002 -5.2824 -3.6107 -2.2577 4.7527 5.4526 1960 7.9999 10.7756 10.7893 11.5475 13.1891 16.6314 20.9257 1961 498 1 -11.2502 -9.7700 -9.7312 -8.9568 -8.6079 -8.5119 -8.0211 -7.6468 -7.6377 -7.4394 1962 -7.2416 -6.8030 -6.7716 -6.7051 -6.1672 -5.3273 -4.3480 -3.3909 4.5820 7.8045 1963 10.5196 12.2768 13.3168 14.0974 18.3798 20.3204 21.5646 1964 499 1 -11.6029 -9.8801 -9.5789 -8.8625 -8.4506 -8.4273 -8.2541 -8.1028 -7.6681 -7.5765 1965 -7.0134 -6.9285 -6.8375 -6.4962 -6.2348 -5.8591 -4.8623 -3.5161 4.5970 9.3854 1966 11.4048 11.7739 15.8772 16.4778 18.2311 18.9062 23.1277 1967 500 1 -11.3342 -9.9801 -9.2995 -9.2584 -8.4029 -8.1873 -8.1488 -7.7307 -7.7138 -7.5037 1968 -7.1015 -6.6560 -6.5669 -6.3255 -6.3155 -5.5913 -5.3319 -3.0645 5.4343 7.9473 1969 9.3103 11.8051 13.5187 14.9105 17.9132 20.6083 22.0360 1970 501 1 -10.5091 -9.7740 -9.3925 -8.8988 -8.7583 -8.4694 -8.2764 -7.8061 -7.5494 -7.4079 1971 -6.6894 -6.6628 -6.1521 -5.8469 -5.7054 -5.3317 -4.1132 -2.0671 4.8058 6.8825 1972 7.9317 8.5260 10.3538 12.8497 13.9706 15.5706 21.7492 1973 502 1 -9.6696 -9.4275 -9.3848 -8.9468 -8.8748 -8.4868 -8.2039 -7.8063 -7.6018 -7.0979 1974 -6.7218 -6.4831 -6.4735 -5.3599 -5.3561 -3.7161 -1.7064 -0.0453 2.5492 2.5809 1975 6.5428 6.8196 9.1642 9.8185 10.3716 12.9750 18.7735 1976 503 1 -9.6659 -9.4678 -9.1471 -9.0616 -8.5956 -8.5298 -8.1763 -7.7134 -7.2376 -7.0659 1977 -6.7756 -6.3299 -5.8326 -5.8018 -5.4753 -1.4441 -1.4134 0.7829 1.8404 1.8533 1978 4.0336 5.3966 6.1182 8.7423 11.9831 14.1561 15.7580 1979 504 1 -9.6696 -9.4275 -9.3848 -8.9468 -8.8748 -8.4868 -8.2039 -7.8063 -7.6018 -7.0979 1980 -6.7218 -6.4831 -6.4735 -5.3599 -5.3561 -3.7161 -1.7064 -0.0453 2.5492 2.5809 1981 6.5428 6.8196 9.1642 9.8185 10.3716 12.9750 18.7735 1982 505 1 -10.5091 -9.7740 -9.3925 -8.8988 -8.7583 -8.4694 -8.2764 -7.8061 -7.5494 -7.4079 1983 -6.6894 -6.6628 -6.1521 -5.8469 -5.7054 -5.3317 -4.1132 -2.0671 4.8058 6.8825 1984 7.9317 8.5260 10.3538 12.8497 13.9706 15.5706 21.7492 1985 506 1 -11.6029 -9.8801 -9.5789 -8.8625 -8.4506 -8.4273 -8.2541 -8.1028 -7.6681 -7.5765 1986 -7.0134 -6.9285 -6.8375 -6.4962 -6.2348 -5.8591 -4.8623 -3.5161 4.5970 9.3854 1987 11.4048 11.7739 15.8772 16.4778 18.2311 18.9062 23.1277 1988 507 1 -12.3791 -10.5182 -10.2445 -8.3095 -8.2548 -8.1437 -7.7987 -7.7987 -7.7899 -7.6221 1989 -7.5584 -7.5281 -6.8168 -6.6936 -6.4604 -5.4765 -5.3663 -4.6788 3.6949 8.7587 1990 15.5233 16.9242 18.2227 20.9151 21.5359 21.8235 22.9770 1991 508 1 -12.3826 -10.5511 -10.2049 -8.4105 -8.1516 -8.1160 -7.8919 -7.8620 -7.8574 -7.6942 1992 -7.4762 -7.2997 -6.6245 -6.6145 -6.0960 -6.0178 -5.8370 -4.3791 3.8004 8.6555 1993 15.1026 17.3996 19.4746 19.9541 20.2087 22.8735 22.9731 1994 509 1 -11.6029 -9.8801 -9.5789 -8.8625 -8.4506 -8.4273 -8.2541 -8.1028 -7.6681 -7.5765 1995 -7.0134 -6.9285 -6.8375 -6.4962 -6.2348 -5.8591 -4.8623 -3.5161 4.5970 9.3854 1996 11.4048 11.7739 15.8772 16.4778 18.2311 18.9062 23.1277 1997 510 1 -10.3230 -9.6083 -9.5400 -9.2863 -8.7097 -8.4338 -8.2654 -7.9408 -7.5874 -7.1029 1998 -7.0334 -6.7848 -6.1154 -5.8614 -5.5002 -5.2824 -3.6107 -2.2577 4.7527 5.4526 1999 7.9999 10.7756 10.7893 11.5475 13.1891 16.6314 20.9257 2000 511 1 -9.9536 -9.8580 -9.6899 -9.5673 -8.4699 -8.4661 -8.2947 -7.4662 -7.2214 -6.9959 2001 -6.3424 -5.8642 -5.8284 -5.4938 -5.1302 -3.5507 -1.3534 -0.4236 -0.2482 2.6970 2002 4.8095 7.4633 9.0627 11.3179 13.6726 15.8293 16.4436 2003 512 1 -10.0436 -10.0346 -9.7036 -9.3178 -8.7628 -8.2457 -7.8529 -7.6292 -7.2724 -6.9465 2004 -6.1828 -5.9079 -5.8681 -5.5253 -5.2349 -3.7018 -2.1117 -0.3851 0.7030 2.7714 2005 4.4497 7.9723 9.9660 10.5076 12.9053 14.0504 18.8670 2006 513 1 -10.5128 -10.1407 -9.7950 -9.4450 -8.5368 -7.9911 -7.7629 -7.7401 -7.4451 -7.0431 2007 -5.7957 -5.7353 -5.6961 -5.6649 -5.5567 -5.4455 -4.3918 -1.3791 1.9324 5.0177 2008 7.4404 8.5133 10.3212 10.5822 15.6727 18.2733 20.0023 2009 514 1 -11.3342 -9.9801 -9.2995 -9.2584 -8.4029 -8.1873 -8.1488 -7.7307 -7.7138 -7.5037 2010 -7.1015 -6.6560 -6.5669 -6.3255 -6.3155 -5.5913 -5.3319 -3.0645 5.4343 7.9473 2011 9.3103 11.8051 13.5187 14.9105 17.9132 20.6083 22.0360 2012 515 1 -12.3826 -10.5511 -10.2049 -8.4105 -8.1516 -8.1160 -7.8919 -7.8620 -7.8574 -7.6942 2013 -7.4762 -7.2997 -6.6245 -6.6145 -6.0960 -6.0178 -5.8370 -4.3791 3.8004 8.6555 2014 15.1026 17.3996 19.4746 19.9541 20.2087 22.8735 22.9731 2015 516 1 -12.7955 -10.9440 -10.6191 -8.0450 -7.9905 -7.9905 -7.9442 -7.9442 -7.7913 -7.7913 2016 -7.7778 -6.5743 -6.5743 -6.2980 -6.2220 -6.2220 -5.7441 -5.7441 3.3445 8.3002 2017 19.7594 19.7595 20.8189 20.8189 23.0598 23.5259 23.5259 2018 517 1 -12.3791 -10.5182 -10.2445 -8.3095 -8.2548 -8.1437 -7.7987 -7.7987 -7.7899 -7.6221 2019 -7.5584 -7.5281 -6.8168 -6.6936 -6.4604 -5.4765 -5.3663 -4.6788 3.6949 8.7587 2020 15.5233 16.9242 18.2227 20.9151 21.5359 21.8235 22.9770 2021 518 1 -11.2502 -9.7700 -9.7312 -8.9568 -8.6079 -8.5119 -8.0211 -7.6468 -7.6377 -7.4394 2022 -7.2416 -6.8030 -6.7716 -6.7051 -6.1672 -5.3273 -4.3480 -3.3909 4.5820 7.8045 2023 10.5196 12.2768 13.3168 14.0974 18.3798 20.3204 21.5646 2024 519 1 -10.1422 -10.0243 -9.9342 -9.7055 -8.5689 -8.3228 -8.0104 -7.5780 -7.2851 -7.1860 2025 -6.1903 -5.8635 -5.8431 -5.5923 -5.3177 -5.2327 -3.0123 -1.9908 1.8229 4.2942 2026 7.1386 7.8531 10.5104 13.1368 15.7600 17.9413 18.2531 2027 520 1 -10.2504 -10.2262 -9.9617 -9.7774 -8.5415 -8.2553 -7.7584 -7.7042 -7.1972 -6.7688 2028 -5.4958 -5.3779 -5.3370 -5.2640 -5.1236 -2.9066 -2.4501 -1.8650 0.2607 1.9404 2029 2.9977 9.0089 9.4401 12.9338 14.7423 16.6845 17.3345 2030 521 1 -10.0436 -10.0346 -9.7036 -9.3178 -8.7628 -8.2457 -7.8529 -7.6292 -7.2724 -6.9465 2031 -6.1828 -5.9079 -5.8681 -5.5253 -5.2349 -3.7018 -2.1117 -0.3851 0.7030 2.7714 2032 4.4497 7.9723 9.9660 10.5076 12.9053 14.0504 18.8670 2033 522 1 -10.5091 -9.7740 -9.3925 -8.8988 -8.7583 -8.4694 -8.2764 -7.8061 -7.5494 -7.4079 2034 -6.6894 -6.6628 -6.1521 -5.8469 -5.7054 -5.3317 -4.1132 -2.0671 4.8058 6.8825 2035 7.9317 8.5260 10.3538 12.8497 13.9706 15.5706 21.7492 2036 523 1 -11.6029 -9.8801 -9.5789 -8.8625 -8.4506 -8.4273 -8.2541 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-3.2548 0.1796 0.7557 3.0195 6325 6.1094 7.0367 8.7418 9.4754 11.7246 16.8812 18.0174 63261953 1 -10.2885 -9.6368 -9.5390 -9.3930 -9.2031 -8.2118 -7.7960 -7.4958 -7.4213 -6.6845 6327 -6.2859 -5.9689 -5.7045 -5.4477 -5.2353 -3.4204 -3.2548 0.1796 0.7557 3.0195 6328 6.1094 7.0367 8.7418 9.4754 11.7246 16.8812 18.0174 63291954 1 -9.6769 -9.6769 -9.1958 -8.5690 -8.5690 -8.4421 -8.4364 -8.0716 -8.0716 -6.9917 6330 -6.9917 -6.6937 -5.5635 -5.5635 -5.0938 -3.3207 -3.3207 1.9891 3.6770 3.6844 6331 3.9621 3.9621 7.8923 12.3076 12.3076 15.0574 15.0574 63321955 1 -10.2885 -9.6368 -9.5390 -9.3930 -9.2031 -8.2118 -7.7960 -7.4958 -7.4213 -6.6845 6333 -6.2859 -5.9689 -5.7045 -5.4477 -5.2353 -3.4204 -3.2548 0.1796 0.7557 3.0195 6334 6.1094 7.0367 8.7418 9.4754 11.7246 16.8812 18.0174 63351956 1 -10.5813 -9.8865 -9.8865 -9.4692 -9.4692 -8.0617 -8.0574 -6.7665 -6.7665 -6.1825 6336 -6.1825 -5.4135 -5.4007 -5.2587 -5.2587 -3.8993 -2.1585 -2.1585 -0.5791 4.4746 6337 4.4746 8.2239 8.2239 11.3653 11.3653 19.1183 19.1302 63381957 1 -10.2885 -9.6368 -9.5390 -9.3930 -9.2031 -8.2118 -7.7960 -7.4958 -7.4213 -6.6845 6339 -6.2859 -5.9689 -5.7045 -5.4477 -5.2353 -3.4204 -3.2548 0.1796 0.7557 3.0195 6340 6.1094 7.0367 8.7418 9.4754 11.7246 16.8812 18.0174 63411958 1 -9.6769 -9.6769 -9.1958 -8.5690 -8.5690 -8.4421 -8.4364 -8.0716 -8.0716 -6.9917 6342 -6.9917 -6.6937 -5.5635 -5.5635 -5.0938 -3.3207 -3.3207 1.9891 3.6770 3.6844 6343 3.9621 3.9621 7.8923 12.3076 12.3076 15.0574 15.0574 63441959 1 -10.2885 -9.6368 -9.5390 -9.3930 -9.2031 -8.2118 -7.7960 -7.4958 -7.4213 -6.6845 6345 -6.2859 -5.9689 -5.7045 -5.4477 -5.2353 -3.4204 -3.2548 0.1796 0.7557 3.0195 6346 6.1094 7.0367 8.7418 9.4754 11.7246 16.8812 18.0174 63471960 1 -10.5813 -9.8865 -9.8865 -9.4692 -9.4692 -8.0617 -8.0574 -6.7665 -6.7665 -6.1825 6348 -6.1825 -5.4135 -5.4007 -5.2587 -5.2587 -3.8993 -2.1585 -2.1585 -0.5791 4.4746 6349 4.4746 8.2239 8.2239 11.3653 11.3653 19.1183 19.1302 6350siesta: Fermi energy = -3.409239 eV 6351 6352siesta: Program's energy decomposition (eV): 6353siesta: Ebs = -249.759097 6354siesta: Eions = 3513.674752 6355siesta: Ena = 174.746452 6356siesta: Ekin = 1909.503037 6357siesta: Enl = -884.289286 6358siesta: Eso = 0.000000 6359siesta: Edftu = 0.000000 6360siesta: DEna = 23.347795 6361siesta: DUscf = 1.144817 6362siesta: DUext = 0.000000 6363siesta: Exc = -424.712675 6364siesta: eta*DQ = 0.000000 6365siesta: Emadel = 0.000000 6366siesta: Emeta = 0.000000 6367siesta: Emolmec = 0.000000 6368siesta: Ekinion = 0.000000 6369siesta: Eharris = -2713.934613 6370siesta: Etot = -2713.934613 6371siesta: FreeEng = -2713.934941 6372 6373siesta: Final energy (eV): 6374siesta: Band Struct. = -249.759097 6375siesta: Kinetic = 1909.503037 6376siesta: Hartree = 308.977978 6377siesta: Edftu = 0.000000 6378siesta: Eso = 0.000000 6379siesta: Ext. field = 0.000000 6380siesta: Exch.-corr. = -424.712675 6381siesta: Ion-electron = -2221.400832 6382siesta: Ion-ion = -2286.302121 6383siesta: Ekinion = 0.000000 6384siesta: Total = -2713.934613 6385siesta: Fermi = -3.409239 6386 6387siesta: Stress tensor (static) (eV/Ang**3): 6388siesta: 0.015128 -0.000000 0.000000 6389siesta: -0.000000 0.015128 0.000000 6390siesta: 0.000000 0.000000 0.031662 6391 6392siesta: Cell volume = 52.983633 Ang**3 6393 6394siesta: Pressure (static): 6395siesta: Solid Molecule Units 6396siesta: -0.00022479 -0.00022479 Ry/Bohr**3 6397siesta: -0.02063906 -0.02063906 eV/Ang**3 6398siesta: -33.06778375 -33.06777742 kBar 6399(Free)E+ p_basis*V_orbitals = -2711.856170 6400(Free)Eharris+ p_basis*V_orbitals = -2711.856170 6401 6402cite: Please see "elec_au_111_abc.bib" for an exhaustive BiBTeX file. 6403cite: Please clearly indicate Siesta version in published work: v4.1-b4-351 6404cite: This calculation has made use of the following articles 6405cite: which are encouraged to be cited in a published work. 6406 Primary SIESTA paper 6407 DOI: www.doi.org/10.1088/0953-8984/14/11/302 6408 6409>> End of run: 23-JAN-2021 1:14:05 6410Job completed 6411