JOBID| JOBFS 32179316.gadi-pbs DBCSR| CPU Multiplication driver XSMM DBCSR| Multrec recursion limit 512 DBCSR| Multiplication stack size 1000 DBCSR| Maximum elements for images UNLIMITED DBCSR| Multiplicative factor virtual images 1 DBCSR| Use multiplication densification T DBCSR| Multiplication size stacks 3 DBCSR| Use memory pool for CPU allocation F DBCSR| Number of 3D layers SINGLE DBCSR| Use MPI memory allocation F DBCSR| Use RMA algorithm F DBCSR| Use Communication thread T DBCSR| Communication thread load 87 DBCSR| MPI: My node id 0 DBCSR| MPI: Number of nodes 96 DBCSR| OMP: Current number of threads 1 DBCSR| OMP: Max number of threads 1 DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 **** **** ****** ** PROGRAM STARTED AT 2021-12-03 10:24:10.618 ***** ** *** *** ** PROGRAM STARTED ON gadi-hmem-clx-0010.gadi.nci.or ** **** ****** PROGRAM STARTED BY hm1876 ***** ** ** ** ** PROGRAM PROCESS ID 2591031 **** ** ******* ** PROGRAM STARTED IN /scratch/ad73/hm1876/Si/cp2k-8.1/c_ce ll/PBE/DZVP-GTH-PBE/supercell/1P/5x5x 5/hyperfine-pcH2-nodiffuse-1-P-only/c harge-density-different/si CP2K| version string: CP2K version 8.2 CP2K| source code revision number: git:310b7ab CP2K| cp2kflags: omp libint fftw3 libxc pexsi elpa parallel mpi3 scalapack xsmm CP2K| max_contr=4 plumed2 spglib mkl check_diag libvori libbqb CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at Thu Jul 15 10:54:38 AEST 2021 CP2K| Program compiled on gadi-cpu-clx-2916.gadi.nci.org.au CP2K| Program compiled for Linux-x86-64-intel-nci CP2K| Data directory path /home/561/hm1876/cp2k/data CP2K| Input file name cp2k.inp GLOBAL| Force Environment number 1 GLOBAL| Basis set file name BASIS_SET GLOBAL| Potential file name POTENTIAL_UZH GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name cp2k GLOBAL| Run type ENERGY GLOBAL| FFT library FFTW3 GLOBAL| Diagonalization library ELPA GLOBAL| Minimum number of eigenvectors for ELPA usage 16 GLOBAL| Orthonormality check for eigenvectors enabled 5.000E-14 GLOBAL| Matrix multiplication library SCALAP GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Grid backend AUTO GLOBAL| Global print level MEDIUM GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 96 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 GLOBAL| CPU model name Intel(R) Xeon(R) Platinum 8268 CPU @ 2.90GHz GLOBAL| CPUID 1003 MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 1560073648 1559923108 1560073648 1559998378 MEMORY| MemFree 1518549380 1518549380 1529792364 1524170851 MEMORY| Buffers 4 4 4 4 MEMORY| Cached 17278856 7509556 17278856 12394206 MEMORY| Slab 6935112 6237848 6935112 6586480 MEMORY| SReclaimable 1089804 1089804 1576088 1332946 MEMORY| MemLikelyFree 1536918044 1536918044 1538878012 1537898007 *** Fundamental physical constants (SI units) *** *** Literature: B. J. Mohr and B. N. Taylor, *** CODATA recommended values of the fundamental physical *** constants: 2006, Web Version 5.1 *** http://physics.nist.gov/constants Speed of light in vacuum [m/s] 2.99792458000000E+08 Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06 Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12 Planck constant (h) [J*s] 6.62606896000000E-34 Planck constant (h-bar) [J*s] 1.05457162825177E-34 Elementary charge [C] 1.60217648700000E-19 Electron mass [kg] 9.10938215000000E-31 Electron g factor [ ] -2.00231930436220E+00 Proton mass [kg] 1.67262163700000E-27 Fine-structure constant 7.29735253760000E-03 Rydberg constant [1/m] 1.09737315685270E+07 Avogadro constant [1/mol] 6.02214179000000E+23 Boltzmann constant [J/K] 1.38065040000000E-23 Atomic mass unit [kg] 1.66053878200000E-27 Bohr radius [m] 5.29177208590000E-11 *** Conversion factors *** [u] -> [a.u.] 1.82288848426455E+03 [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 [a.u.] -> [s] 2.41888432650478E-17 [a.u.] -> [fs] 2.41888432650478E-02 [a.u.] -> [J] 4.35974393937059E-18 [a.u.] -> [N] 8.23872205491840E-08 [a.u.] -> [K] 3.15774647902944E+05 [a.u.] -> [kJ/mol] 2.62549961709828E+03 [a.u.] -> [kcal/mol] 6.27509468713739E+02 [a.u.] -> [Pa] 2.94210107994716E+13 [a.u.] -> [bar] 2.94210107994716E+08 [a.u.] -> [atm] 2.90362800883016E+08 [a.u.] -> [eV] 2.72113838565563E+01 [a.u.] -> [Hz] 6.57968392072181E+15 [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 CELL_TOP| Volume [angstrom^3]: 20560.363933 CELL_TOP| Vector a [angstrom 27.395 0.000 0.000 |a| = 27.395355 CELL_TOP| Vector b [angstrom 0.000 27.395 0.000 |b| = 27.395355 CELL_TOP| Vector c [angstrom 0.000 0.000 27.395 |c| = 27.395355 CELL_TOP| Angle (b,c), alpha [degree]: 90.000000 CELL_TOP| Angle (a,c), beta [degree]: 90.000000 CELL_TOP| Angle (a,b), gamma [degree]: 90.000000 CELL_TOP| Numerically orthorhombic: YES GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. CELL| Volume [angstrom^3]: 20560.363933 CELL| Vector a [angstrom]: 27.395 0.000 0.000 |a| = 27.395355 CELL| Vector b [angstrom]: 0.000 27.395 0.000 |b| = 27.395355 CELL| Vector c [angstrom]: 0.000 0.000 27.395 |c| = 27.395355 CELL| Angle (b,c), alpha [degree]: 90.000000 CELL| Angle (a,c), beta [degree]: 90.000000 CELL| Angle (a,b), gamma [degree]: 90.000000 CELL| Numerically orthorhombic: YES CELL_REF| Volume [angstrom^3]: 20560.363933 CELL_REF| Vector a [angstrom 27.395 0.000 0.000 |a| = 27.395355 CELL_REF| Vector b [angstrom 0.000 27.395 0.000 |b| = 27.395355 CELL_REF| Vector c [angstrom 0.000 0.000 27.395 |c| = 27.395355 CELL_REF| Angle (b,c), alpha [degree]: 90.000000 CELL_REF| Angle (a,c), beta [degree]: 90.000000 CELL_REF| Angle (a,b), gamma [degree]: 90.000000 CELL_REF| Numerically orthorhombic: YES ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000-2021) ** ** J. Chem. Phys. 152, 194103 (2020) ** ** ** ******************************************************************************* DFT| Spin unrestricted (spin-polarized) Kohn-Sham calculation UKS DFT| Multiplicity 3 DFT| Number of spin states 2 DFT| Charge 0 DFT| Self-interaction correction (SIC) NO DFT| Cutoffs: density 1.000000E-10 DFT| gradient 1.000000E-10 DFT| tau 1.000000E-10 DFT| cutoff_smoothing_range 0.000000E+00 DFT| XC density smoothing NONE DFT| XC derivatives PW FUNCTIONAL| ROUTINE=NEW FUNCTIONAL| PBE: FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18, FUNCTIONAL| pp. 3865-3868, (1996){spin polarized} QS| Method: GPW QS| Density plane wave grid type NON-SPHERICAL FULLSPACE QS| Number of grid levels: 4 QS| Density cutoff [a.u.]: 300.0 QS| Multi grid cutoff [a.u.]: 1) grid level 300.0 QS| 2) grid level 100.0 QS| 3) grid level 33.3 QS| 4) grid level 11.1 QS| Grid level progression factor: 3.0 QS| Relative density cutoff [a.u.]: 35.0 QS| Interaction thresholds: eps_pgf_orb: 1.0E-07 QS| eps_filter_matrix: 0.0E+00 QS| eps_core_charge: 1.0E-16 QS| eps_rho_gspace: 1.0E-14 QS| eps_rho_rspace: 1.0E-14 QS| eps_gvg_rspace: 1.0E-07 QS| eps_ppl: 1.0E-02 QS| eps_ppnl: 1.0E-09 ATOMIC KIND INFORMATION 1. Atomic kind: Si Number of atoms: 999 Orbital Basis Set DZVP-GTH-PBE Number of orbital shell sets: 2 Number of orbital shells: 5 Number of primitive Cartesian functions: 5 Number of Cartesian basis functions: 14 Number of spherical basis functions: 13 Norm type: 2 Normalised Cartesian orbitals: Set Shell Orbital Exponent Coefficient 1 1 3s 1.181529 0.259643 0.445462 -0.095379 0.167459 -0.148372 0.056429 -0.015092 1 2 4s 1.181529 0.000000 0.445462 0.000000 0.167459 0.000000 0.056429 0.082516 1 3 4px 1.181529 0.080513 0.445462 -0.136607 0.167459 -0.082962 0.056429 -0.013959 1 3 4py 1.181529 0.080513 0.445462 -0.136607 0.167459 -0.082962 0.056429 -0.013959 1 3 4pz 1.181529 0.080513 0.445462 -0.136607 0.167459 -0.082962 0.056429 -0.013959 1 4 5px 1.181529 0.000000 0.445462 0.000000 0.167459 0.000000 0.056429 0.039203 1 4 5py 1.181529 0.000000 0.445462 0.000000 0.167459 0.000000 0.056429 0.039203 1 4 5pz 1.181529 0.000000 0.445462 0.000000 0.167459 0.000000 0.056429 0.039203 2 1 3dx2 0.450000 0.406941 2 1 3dxy 0.450000 0.704842 2 1 3dxz 0.450000 0.704842 2 1 3dy2 0.450000 0.406941 2 1 3dyz 0.450000 0.704842 2 1 3dz2 0.450000 0.406941 Atomic covalent radius [Angstrom]: 1.110 Atomic van der Waals radius [Angstrom]: 2.100 GTH Potential information for GTH-PBE-q4 Description: Goedecker-Teter-Hutter pseudopotential Goedecker et al., PRB 54, 1703 (1996) Hartwigsen et al., PRB 58, 3641 (1998) Krack, TCA 114, 145 (2005) Gaussian exponent of the core charge distribution: 2.582849 Electronic configuration (s p d ...): 2 2 0 0 Parameters of the local part of the GTH pseudopotential: rloc C1 C2 C3 C4 0.439983 -6.269270 Parameters of the non-local part of the GTH pseudopotential: l r(l) h(i,j,l) 0 0.435635 8.951852 -2.706271 -2.706271 3.493787 1 0.497958 2.431277 MOLECULE KIND INFORMATION All atoms are their own molecule, skipping detailed information TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 1 - Atoms: 999 - Shell sets: 1998 - Shells: 4995 - Primitive Cartesian functions: 4995 - Cartesian basis functions: 13986 - Spherical basis functions: 12987 Maximum angular momentum of- Orbital basis functions: 2 - Local part of the GTH pseudopotential: 0 - Non-local part of the GTH pseudopotential: 2 MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom Atom Kind Element X Y Z Z(eff) Mass 1 1 Si 14 2.056315 2.056413 4.805438 4.0000 28.0855 2 1 Si 14 4.805374 2.056550 2.056533 4.0000 28.0855 3 1 Si 14 2.056359 4.805422 2.056392 4.0000 28.0855 4 1 Si 14 0.704050 3.419846 3.419816 4.0000 28.0855 5 1 Si 14 3.419766 0.704144 3.419904 4.0000 28.0855 6 1 Si 14 3.419885 3.419963 0.704137 4.0000 28.0855 7 1 Si 14 4.795413 4.795381 4.795406 4.0000 28.0855 8 1 Si 14 0.684806 0.684809 6.170997 4.0000 28.0855 9 1 Si 14 2.054665 2.054562 10.274346 4.0000 28.0855 10 1 Si 14 4.794925 2.053797 7.535594 4.0000 28.0855 11 1 Si 14 2.053867 4.794949 7.535580 4.0000 28.0855 12 1 Si 14 0.685911 3.424618 8.905480 4.0000 28.0855 13 1 Si 14 3.424680 0.685823 8.905480 4.0000 28.0855 14 1 Si 14 3.428357 3.428320 6.169202 4.0000 28.0855 15 1 Si 14 4.793842 4.793906 10.272798 4.0000 28.0855 16 1 Si 14 0.684894 0.684857 11.644118 4.0000 28.0855 17 1 Si 14 2.054357 2.054261 15.751592 4.0000 28.0855 18 1 Si 14 4.794460 2.054425 13.013198 4.0000 28.0855 19 1 Si 14 2.054542 4.794320 13.013053 4.0000 28.0855 20 1 Si 14 0.684930 3.424235 14.382640 4.0000 28.0855 21 1 Si 14 3.424277 0.684768 14.382610 4.0000 28.0855 22 1 Si 14 3.424654 3.424492 11.643698 4.0000 28.0855 23 1 Si 14 4.794149 4.794102 15.752053 4.0000 28.0855 24 1 Si 14 0.684775 0.684786 17.121107 4.0000 28.0855 25 1 Si 14 2.055361 2.055354 21.227095 4.0000 28.0855 26 1 Si 14 4.794419 2.054835 18.491410 4.0000 28.0855 27 1 Si 14 2.055013 4.794380 18.491338 4.0000 28.0855 28 1 Si 14 0.683933 3.424657 19.859735 4.0000 28.0855 29 1 Si 14 3.424501 0.683774 19.859701 4.0000 28.0855 30 1 Si 14 3.424293 3.424135 17.121790 4.0000 28.0855 31 1 Si 14 4.794746 4.794845 21.230917 4.0000 28.0855 32 1 Si 14 0.684861 0.684841 22.594137 4.0000 28.0855 33 1 Si 14 2.053583 2.053640 26.711606 4.0000 28.0855 34 1 Si 14 4.785212 2.060058 23.979856 4.0000 28.0855 35 1 Si 14 2.060155 4.785133 23.979996 4.0000 28.0855 36 1 Si 14 0.665643 3.419849 25.345332 4.0000 28.0855 37 1 Si 14 3.419799 0.665733 25.345251 4.0000 28.0855 38 1 Si 14 3.423341 3.423276 22.600195 4.0000 28.0855 39 1 Si 14 4.785202 4.785269 26.704979 4.0000 28.0855 40 1 Si 14 0.684679 6.170965 0.684921 4.0000 28.0855 41 1 Si 14 2.053967 7.535734 4.794819 4.0000 28.0855 42 1 Si 14 4.794868 7.535674 2.053743 4.0000 28.0855 43 1 Si 14 2.054742 10.274416 2.054563 4.0000 28.0855 44 1 Si 14 0.685898 8.905555 3.424570 4.0000 28.0855 45 1 Si 14 3.428402 6.169199 3.428289 4.0000 28.0855 46 1 Si 14 3.424568 8.905459 0.685749 4.0000 28.0855 47 1 Si 14 4.793945 10.272992 4.793920 4.0000 28.0855 48 1 Si 14 0.686938 6.157143 6.156976 4.0000 28.0855 49 1 Si 14 2.054428 7.533486 10.273078 4.0000 28.0855 50 1 Si 14 4.794275 7.534080 7.533926 4.0000 28.0855 51 1 Si 14 2.054307 10.273230 7.533394 4.0000 28.0855 52 1 Si 14 0.685278 8.900352 8.900268 4.0000 28.0855 53 1 Si 14 3.424323 6.164926 8.903639 4.0000 28.0855 54 1 Si 14 3.424336 8.903839 6.164833 4.0000 28.0855 55 1 Si 14 4.793966 10.273376 10.273273 4.0000 28.0855 56 1 Si 14 0.685341 6.163880 11.643314 4.0000 28.0855 57 1 Si 14 2.054625 7.533131 15.752174 4.0000 28.0855 58 1 Si 14 4.794086 7.533294 13.012635 4.0000 28.0855 59 1 Si 14 2.054870 10.273258 13.012576 4.0000 28.0855 60 1 Si 14 0.684979 8.903120 14.382579 4.0000 28.0855 61 1 Si 14 3.424217 6.163657 14.382264 4.0000 28.0855 62 1 Si 14 3.424236 8.903491 11.643081 4.0000 28.0855 63 1 Si 14 4.794055 10.273322 15.752667 4.0000 28.0855 64 1 Si 14 0.684588 6.163803 17.121799 4.0000 28.0855 65 1 Si 14 2.054429 7.528852 21.236152 4.0000 28.0855 66 1 Si 14 4.794129 7.533613 18.492088 4.0000 28.0855 67 1 Si 14 2.054724 10.271442 18.493352 4.0000 28.0855 68 1 Si 14 0.684448 8.900185 19.864744 4.0000 28.0855 69 1 Si 14 3.423736 6.163252 19.861640 4.0000 28.0855 70 1 Si 14 3.424190 8.903373 17.122303 4.0000 28.0855 71 1 Si 14 4.794060 10.273048 21.231329 4.0000 28.0855 72 1 Si 14 0.682970 6.157032 22.608019 4.0000 28.0855 73 1 Si 14 2.055166 7.538031 26.709788 4.0000 28.0855 74 1 Si 14 4.794663 7.534254 23.970356 4.0000 28.0855 75 1 Si 14 2.054956 10.273711 23.970590 4.0000 28.0855 76 1 Si 14 0.683829 8.905482 25.340472 4.0000 28.0855 77 1 Si 14 3.423173 6.164973 25.341893 4.0000 28.0855 78 1 Si 14 3.423714 8.903436 22.601748 4.0000 28.0855 79 1 Si 14 4.794344 10.273924 26.710082 4.0000 28.0855 80 1 Si 14 0.684959 11.644066 0.684791 4.0000 28.0855 81 1 Si 14 2.054514 13.013176 4.794424 4.0000 28.0855 82 1 Si 14 4.794590 13.013135 2.054528 4.0000 28.0855 83 1 Si 14 2.054348 15.751465 2.054349 4.0000 28.0855 84 1 Si 14 0.684835 14.382524 3.424263 4.0000 28.0855 85 1 Si 14 3.424684 11.643782 3.424594 4.0000 28.0855 86 1 Si 14 3.424320 14.382487 0.684891 4.0000 28.0855 87 1 Si 14 4.794188 15.752144 4.794298 4.0000 28.0855 88 1 Si 14 0.685208 11.643481 6.163888 4.0000 28.0855 89 1 Si 14 2.054681 13.012547 10.273265 4.0000 28.0855 90 1 Si 14 4.794125 13.012719 7.533379 4.0000 28.0855 91 1 Si 14 2.054574 15.752260 7.533293 4.0000 28.0855 92 1 Si 14 0.684814 14.382623 8.903176 4.0000 28.0855 93 1 Si 14 3.424127 11.643167 8.903468 4.0000 28.0855 94 1 Si 14 3.424177 14.382400 6.163826 4.0000 28.0855 95 1 Si 14 4.794086 15.752552 10.273366 4.0000 28.0855 96 1 Si 14 0.685024 11.641996 11.642115 4.0000 28.0855 97 1 Si 14 2.054765 13.012091 15.753022 4.0000 28.0855 98 1 Si 14 4.794048 13.012742 13.012580 4.0000 28.0855 99 1 Si 14 2.054563 15.753182 13.012039 4.0000 28.0855 100 1 Si 14 0.684841 14.382518 14.382522 4.0000 28.0855 101 1 Si 14 3.424342 11.643014 14.382488 4.0000 28.0855 102 1 Si 14 3.424094 14.382569 11.642983 4.0000 28.0855 103 1 Si 14 4.794007 15.752648 15.752516 4.0000 28.0855 104 1 Si 14 0.684747 11.642040 17.122865 4.0000 28.0855 105 1 Si 14 2.054568 13.012849 21.231725 4.0000 28.0855 106 1 Si 14 4.793961 13.012601 18.491815 4.0000 28.0855 107 1 Si 14 2.054632 15.752514 18.491813 4.0000 28.0855 108 1 Si 14 0.684843 14.382420 19.861857 4.0000 28.0855 109 1 Si 14 3.424099 11.642688 19.861418 4.0000 28.0855 110 1 Si 14 3.424215 14.382709 17.122132 4.0000 28.0855 111 1 Si 14 4.794134 15.752613 21.231664 4.0000 28.0855 112 1 Si 14 0.684535 11.643243 22.601149 4.0000 28.0855 113 1 Si 14 2.054354 13.013684 26.710600 4.0000 28.0855 114 1 Si 14 4.794186 13.013093 23.970716 4.0000 28.0855 115 1 Si 14 2.054582 15.751961 23.970468 4.0000 28.0855 116 1 Si 14 0.684860 14.382598 25.340616 4.0000 28.0855 117 1 Si 14 3.424213 11.643496 25.340668 4.0000 28.0855 118 1 Si 14 3.424232 14.382780 22.601095 4.0000 28.0855 119 1 Si 14 4.794534 15.751873 26.710649 4.0000 28.0855 120 1 Si 14 0.684792 17.120928 0.684793 4.0000 28.0855 121 1 Si 14 2.055067 18.491399 4.794517 4.0000 28.0855 122 1 Si 14 4.794505 18.491264 2.055126 4.0000 28.0855 123 1 Si 14 2.055458 21.227129 2.055365 4.0000 28.0855 124 1 Si 14 0.684000 19.859688 3.424665 4.0000 28.0855 125 1 Si 14 3.424245 17.121687 3.424321 4.0000 28.0855 126 1 Si 14 3.424606 19.859469 0.684019 4.0000 28.0855 127 1 Si 14 4.794878 21.231036 4.794843 4.0000 28.0855 128 1 Si 14 0.684581 17.121831 6.163889 4.0000 28.0855 129 1 Si 14 2.054949 18.493475 10.271594 4.0000 28.0855 130 1 Si 14 4.794035 18.492280 7.533754 4.0000 28.0855 131 1 Si 14 2.054423 21.236306 7.528912 4.0000 28.0855 132 1 Si 14 0.684651 19.864756 8.900302 4.0000 28.0855 133 1 Si 14 3.424294 17.122348 8.903517 4.0000 28.0855 134 1 Si 14 3.423756 19.861841 6.163313 4.0000 28.0855 135 1 Si 14 4.794138 21.231557 10.272910 4.0000 28.0855 136 1 Si 14 0.684678 17.123090 11.642011 4.0000 28.0855 137 1 Si 14 2.054712 18.491849 15.752550 4.0000 28.0855 138 1 Si 14 4.793983 18.491916 13.012434 4.0000 28.0855 139 1 Si 14 2.054591 21.231873 13.012836 4.0000 28.0855 140 1 Si 14 0.684917 19.861867 14.382441 4.0000 28.0855 141 1 Si 14 3.424187 17.122239 14.382569 4.0000 28.0855 142 1 Si 14 3.424234 19.861715 11.642640 4.0000 28.0855 143 1 Si 14 4.794155 21.231791 15.752433 4.0000 28.0855 144 1 Si 14 0.684932 17.122939 17.122912 4.0000 28.0855 145 1 Si 14 2.054502 18.492020 21.231601 4.0000 28.0855 146 1 Si 14 4.793824 18.491849 18.491736 4.0000 28.0855 147 1 Si 14 2.054423 21.231693 18.491937 4.0000 28.0855 148 1 Si 14 0.685288 19.864689 19.864664 4.0000 28.0855 149 1 Si 14 3.424060 17.121964 19.861495 4.0000 28.0855 150 1 Si 14 3.424153 19.861726 17.121895 4.0000 28.0855 151 1 Si 14 4.794464 21.230977 21.231115 4.0000 28.0855 152 1 Si 14 0.685371 17.121708 22.600996 4.0000 28.0855 153 1 Si 14 2.054655 18.490587 26.710464 4.0000 28.0855 154 1 Si 14 4.794151 18.492040 23.971345 4.0000 28.0855 155 1 Si 14 2.054104 21.229237 23.970170 4.0000 28.0855 156 1 Si 14 0.685955 19.859471 25.340408 4.0000 28.0855 157 1 Si 14 3.424684 17.121236 25.340519 4.0000 28.0855 158 1 Si 14 3.424671 19.861156 22.600291 4.0000 28.0855 159 1 Si 14 4.794789 21.229367 26.711399 4.0000 28.0855 160 1 Si 14 0.684902 22.594103 0.684813 4.0000 28.0855 161 1 Si 14 2.060154 23.979952 4.785208 4.0000 28.0855 162 1 Si 14 4.785197 23.980095 2.060101 4.0000 28.0855 163 1 Si 14 2.053458 26.711673 2.053492 4.0000 28.0855 164 1 Si 14 0.665707 25.345214 3.419779 4.0000 28.0855 165 1 Si 14 3.423377 22.600263 3.423271 4.0000 28.0855 166 1 Si 14 3.419803 25.345389 0.665626 4.0000 28.0855 167 1 Si 14 4.785228 26.705071 4.785165 4.0000 28.0855 168 1 Si 14 0.682852 22.608049 6.157083 4.0000 28.0855 169 1 Si 14 2.055055 23.970697 10.273724 4.0000 28.0855 170 1 Si 14 4.794906 23.970372 7.534185 4.0000 28.0855 171 1 Si 14 2.055424 26.709740 7.538029 4.0000 28.0855 172 1 Si 14 0.683946 25.340466 8.905407 4.0000 28.0855 173 1 Si 14 3.423801 22.601938 8.903323 4.0000 28.0855 174 1 Si 14 3.423382 25.341851 6.164909 4.0000 28.0855 175 1 Si 14 4.794534 26.710120 10.273816 4.0000 28.0855 176 1 Si 14 0.684578 22.601252 11.643228 4.0000 28.0855 177 1 Si 14 2.054527 23.970516 15.751983 4.0000 28.0855 178 1 Si 14 4.794256 23.970890 13.013001 4.0000 28.0855 179 1 Si 14 2.054346 26.710646 13.013634 4.0000 28.0855 180 1 Si 14 0.684832 25.340662 14.382536 4.0000 28.0855 181 1 Si 14 3.424252 22.601298 14.382710 4.0000 28.0855 182 1 Si 14 3.424307 25.340824 11.643391 4.0000 28.0855 183 1 Si 14 4.794483 26.710461 15.751974 4.0000 28.0855 184 1 Si 14 0.685247 22.601123 17.121760 4.0000 28.0855 185 1 Si 14 2.053901 23.970187 21.229462 4.0000 28.0855 186 1 Si 14 4.793875 23.971056 18.492222 4.0000 28.0855 187 1 Si 14 2.054564 26.710383 18.490774 4.0000 28.0855 188 1 Si 14 0.685760 25.340372 19.859636 4.0000 28.0855 189 1 Si 14 3.424406 22.600110 19.861478 4.0000 28.0855 190 1 Si 14 3.424577 25.340413 17.121393 4.0000 28.0855 191 1 Si 14 4.794865 26.711154 21.229501 4.0000 28.0855 192 1 Si 14 0.687077 22.607876 22.608058 4.0000 28.0855 193 1 Si 14 2.056401 23.959776 26.708665 4.0000 28.0855 194 1 Si 14 4.795336 23.969594 23.969744 4.0000 28.0855 195 1 Si 14 2.056357 26.708694 23.959785 4.0000 28.0855 196 1 Si 14 0.704002 25.345315 25.345311 4.0000 28.0855 197 1 Si 14 3.428338 22.595843 25.336817 4.0000 28.0855 198 1 Si 14 3.428326 25.336691 22.595994 4.0000 28.0855 199 1 Si 14 4.805360 26.708687 26.708572 4.0000 28.0855 200 1 Si 14 6.170827 0.684969 0.684841 4.0000 28.0855 201 1 Si 14 7.535800 2.053758 4.794957 4.0000 28.0855 202 1 Si 14 10.274299 2.054761 2.054559 4.0000 28.0855 203 1 Si 14 7.535708 4.795013 2.053897 4.0000 28.0855 204 1 Si 14 6.169363 3.428365 3.428451 4.0000 28.0855 205 1 Si 14 8.905576 0.685815 3.424550 4.0000 28.0855 206 1 Si 14 8.905385 3.424732 0.685763 4.0000 28.0855 207 1 Si 14 10.272852 4.794004 4.793947 4.0000 28.0855 208 1 Si 14 6.157198 0.686795 6.157137 4.0000 28.0855 209 1 Si 14 7.533337 2.054418 10.273038 4.0000 28.0855 210 1 Si 14 10.273067 2.054270 7.533379 4.0000 28.0855 211 1 Si 14 7.533989 4.794360 7.533980 4.0000 28.0855 212 1 Si 14 6.164806 3.424390 8.903603 4.0000 28.0855 213 1 Si 14 8.900323 0.685223 8.900388 4.0000 28.0855 214 1 Si 14 8.903729 3.424357 6.164896 4.0000 28.0855 215 1 Si 14 10.273260 4.793975 10.273269 4.0000 28.0855 216 1 Si 14 6.163901 0.685240 11.643300 4.0000 28.0855 217 1 Si 14 7.533238 2.054508 15.752264 4.0000 28.0855 218 1 Si 14 10.273094 2.054667 13.012514 4.0000 28.0855 219 1 Si 14 7.533227 4.794057 13.012490 4.0000 28.0855 220 1 Si 14 6.163809 3.424139 14.382342 4.0000 28.0855 221 1 Si 14 8.903044 0.684770 14.382551 4.0000 28.0855 222 1 Si 14 8.903407 3.424150 11.643000 4.0000 28.0855 223 1 Si 14 10.273280 4.794008 15.752678 4.0000 28.0855 224 1 Si 14 6.163811 0.684439 17.121836 4.0000 28.0855 225 1 Si 14 7.528910 2.054446 21.236149 4.0000 28.0855 226 1 Si 14 10.271497 2.054794 18.493529 4.0000 28.0855 227 1 Si 14 7.533482 4.794042 18.492150 4.0000 28.0855 228 1 Si 14 6.163184 3.423672 19.861740 4.0000 28.0855 229 1 Si 14 8.900252 0.684469 19.864814 4.0000 28.0855 230 1 Si 14 8.903410 3.424217 17.122430 4.0000 28.0855 231 1 Si 14 10.272983 4.794106 21.231410 4.0000 28.0855 232 1 Si 14 6.157087 0.682838 22.607896 4.0000 28.0855 233 1 Si 14 7.537912 2.055483 26.709715 4.0000 28.0855 234 1 Si 14 10.273657 2.055008 23.970606 4.0000 28.0855 235 1 Si 14 7.534008 4.794928 23.970137 4.0000 28.0855 236 1 Si 14 6.164861 3.423389 25.341734 4.0000 28.0855 237 1 Si 14 8.905316 0.683958 25.340399 4.0000 28.0855 238 1 Si 14 8.903332 3.423803 22.601786 4.0000 28.0855 239 1 Si 14 10.273664 4.794618 26.709973 4.0000 28.0855 240 1 Si 14 6.157153 6.157154 0.686818 4.0000 28.0855 241 1 Si 14 7.533906 7.534112 4.794194 4.0000 28.0855 242 1 Si 14 10.273234 7.533356 2.054275 4.0000 28.0855 243 1 Si 14 7.533432 10.273069 2.054313 4.0000 28.0855 244 1 Si 14 6.164759 8.903783 3.424245 4.0000 28.0855 245 1 Si 14 8.903766 6.164998 3.424361 4.0000 28.0855 246 1 Si 14 8.900379 8.900270 0.685237 4.0000 28.0855 247 1 Si 14 10.273222 10.273254 4.793886 4.0000 28.0855 248 1 Si 14 6.165585 6.165687 6.165557 4.0000 28.0855 249 1 Si 14 7.533443 7.533592 10.273056 4.0000 28.0855 250 1 Si 14 10.273041 7.533547 7.533516 4.0000 28.0855 251 1 Si 14 7.533519 10.273128 7.533523 4.0000 28.0855 252 1 Si 14 6.164307 8.903408 8.903310 4.0000 28.0855 253 1 Si 14 8.903328 6.164360 8.903351 4.0000 28.0855 254 1 Si 14 8.903274 8.903368 6.164275 4.0000 28.0855 255 1 Si 14 10.273120 10.272996 10.273148 4.0000 28.0855 256 1 Si 14 6.163816 6.163909 11.643142 4.0000 28.0855 257 1 Si 14 7.533457 7.533351 15.752347 4.0000 28.0855 258 1 Si 14 10.272921 7.533769 13.012777 4.0000 28.0855 259 1 Si 14 7.533613 10.273160 13.012943 4.0000 28.0855 260 1 Si 14 6.163746 8.903170 14.382398 4.0000 28.0855 261 1 Si 14 8.903161 6.163694 14.382245 4.0000 28.0855 262 1 Si 14 8.903122 8.903394 11.643331 4.0000 28.0855 263 1 Si 14 10.273003 10.273254 15.752508 4.0000 28.0855 264 1 Si 14 6.163207 6.163203 17.122428 4.0000 28.0855 265 1 Si 14 7.533873 7.533946 21.231052 4.0000 28.0855 266 1 Si 14 10.273134 7.533881 18.491938 4.0000 28.0855 267 1 Si 14 7.533862 10.273358 18.491931 4.0000 28.0855 268 1 Si 14 6.163540 8.903715 19.861370 4.0000 28.0855 269 1 Si 14 8.903550 6.163489 19.861417 4.0000 28.0855 270 1 Si 14 8.903424 8.903557 17.122300 4.0000 28.0855 271 1 Si 14 10.273252 10.273320 21.231351 4.0000 28.0855 272 1 Si 14 6.163562 6.163908 22.601305 4.0000 28.0855 273 1 Si 14 7.528862 7.529012 26.710623 4.0000 28.0855 274 1 Si 14 10.272967 7.533664 23.970846 4.0000 28.0855 275 1 Si 14 7.533551 10.272901 23.970869 4.0000 28.0855 276 1 Si 14 6.163149 8.903505 25.341378 4.0000 28.0855 277 1 Si 14 8.903255 6.163393 25.341197 4.0000 28.0855 278 1 Si 14 8.903605 8.903638 22.601418 4.0000 28.0855 279 1 Si 14 10.271619 10.271466 26.710192 4.0000 28.0855 280 1 Si 14 6.163900 11.643283 0.685174 4.0000 28.0855 281 1 Si 14 7.533301 13.012693 4.794146 4.0000 28.0855 282 1 Si 14 10.273220 13.012352 2.054606 4.0000 28.0855 283 1 Si 14 7.533359 15.752106 2.054511 4.0000 28.0855 284 1 Si 14 6.163839 14.382436 3.424258 4.0000 28.0855 285 1 Si 14 8.903383 11.643089 3.424151 4.0000 28.0855 286 1 Si 14 8.903134 14.382357 0.684738 4.0000 28.0855 287 1 Si 14 10.273243 15.752619 4.793844 4.0000 28.0855 288 1 Si 14 6.163896 11.643334 6.163968 4.0000 28.0855 289 1 Si 14 7.533837 13.012590 10.273141 4.0000 28.0855 290 1 Si 14 10.273032 13.012688 7.533634 4.0000 28.0855 291 1 Si 14 7.533441 15.752330 7.533489 4.0000 28.0855 292 1 Si 14 6.163895 14.382212 8.903346 4.0000 28.0855 293 1 Si 14 8.903373 11.643161 8.903294 4.0000 28.0855 294 1 Si 14 8.903242 14.382348 6.163765 4.0000 28.0855 295 1 Si 14 10.273133 15.752375 10.272937 4.0000 28.0855 296 1 Si 14 6.163760 11.643200 11.643255 4.0000 28.0855 297 1 Si 14 7.533872 13.012937 15.752480 4.0000 28.0855 298 1 Si 14 10.273058 13.012904 13.012758 4.0000 28.0855 299 1 Si 14 7.533879 15.752425 13.012791 4.0000 28.0855 300 1 Si 14 6.164020 14.382669 14.382631 4.0000 28.0855 301 1 Si 14 8.903427 11.643210 14.382484 4.0000 28.0855 302 1 Si 14 8.903438 14.382501 11.642967 4.0000 28.0855 303 1 Si 14 10.273070 15.752452 15.752421 4.0000 28.0855 304 1 Si 14 6.163632 11.642950 17.122323 4.0000 28.0855 305 1 Si 14 7.533499 13.012921 21.231636 4.0000 28.0855 306 1 Si 14 10.273120 13.013110 18.492247 4.0000 28.0855 307 1 Si 14 7.533651 15.752629 18.492083 4.0000 28.0855 308 1 Si 14 6.163801 14.382959 19.861844 4.0000 28.0855 309 1 Si 14 8.903595 11.643038 19.861667 4.0000 28.0855 310 1 Si 14 8.903407 14.382946 17.122232 4.0000 28.0855 311 1 Si 14 10.273201 15.752504 21.231546 4.0000 28.0855 312 1 Si 14 6.163303 11.642658 22.601679 4.0000 28.0855 313 1 Si 14 7.533311 13.012707 26.710310 4.0000 28.0855 314 1 Si 14 10.273402 13.012455 23.971047 4.0000 28.0855 315 1 Si 14 7.533356 15.752450 23.970942 4.0000 28.0855 316 1 Si 14 6.163804 14.382699 25.340801 4.0000 28.0855 317 1 Si 14 8.903549 11.642557 25.340730 4.0000 28.0855 318 1 Si 14 8.903378 14.382827 22.601329 4.0000 28.0855 319 1 Si 14 10.273145 15.752568 26.710338 4.0000 28.0855 320 1 Si 14 6.163866 17.121740 0.684626 4.0000 28.0855 321 1 Si 14 7.533555 18.492140 4.794214 4.0000 28.0855 322 1 Si 14 10.271442 18.493619 2.054855 4.0000 28.0855 323 1 Si 14 7.528708 21.236250 2.054388 4.0000 28.0855 324 1 Si 14 6.163231 19.861756 3.423836 4.0000 28.0855 325 1 Si 14 8.903355 17.122443 3.424177 4.0000 28.0855 326 1 Si 14 8.900201 19.864862 0.684537 4.0000 28.0855 327 1 Si 14 10.272827 21.231539 4.793945 4.0000 28.0855 328 1 Si 14 6.163205 17.122548 6.163444 4.0000 28.0855 329 1 Si 14 7.533927 18.491921 10.273245 4.0000 28.0855 330 1 Si 14 10.273296 18.491894 7.533660 4.0000 28.0855 331 1 Si 14 7.533967 21.231119 7.533942 4.0000 28.0855 332 1 Si 14 6.163597 19.861500 8.903728 4.0000 28.0855 333 1 Si 14 8.903571 17.122312 8.903412 4.0000 28.0855 334 1 Si 14 8.903674 19.861497 6.163468 4.0000 28.0855 335 1 Si 14 10.273344 21.231199 10.273207 4.0000 28.0855 336 1 Si 14 6.163653 17.122333 11.642837 4.0000 28.0855 337 1 Si 14 7.533711 18.492126 15.752319 4.0000 28.0855 338 1 Si 14 10.273144 18.492131 13.012817 4.0000 28.0855 339 1 Si 14 7.533534 21.231775 13.012813 4.0000 28.0855 340 1 Si 14 6.163798 19.861928 14.382767 4.0000 28.0855 341 1 Si 14 8.903514 17.122140 14.382720 4.0000 28.0855 342 1 Si 14 8.903576 19.861687 11.642926 4.0000 28.0855 343 1 Si 14 10.273178 21.231458 15.752506 4.0000 28.0855 344 1 Si 14 6.163712 17.122132 17.121923 4.0000 28.0855 345 1 Si 14 7.533635 18.492037 21.231487 4.0000 28.0855 346 1 Si 14 10.273230 18.492070 18.491989 4.0000 28.0855 347 1 Si 14 7.533472 21.231437 18.491978 4.0000 28.0855 348 1 Si 14 6.164327 19.861626 19.861661 4.0000 28.0855 349 1 Si 14 8.903439 17.121936 19.861832 4.0000 28.0855 350 1 Si 14 8.903338 19.861777 17.121841 4.0000 28.0855 351 1 Si 14 10.273008 21.231670 21.231560 4.0000 28.0855 352 1 Si 14 6.164057 17.121839 22.601108 4.0000 28.0855 353 1 Si 14 7.533326 18.492013 26.710895 4.0000 28.0855 354 1 Si 14 10.273061 18.491925 23.971247 4.0000 28.0855 355 1 Si 14 7.534024 21.231137 23.970870 4.0000 28.0855 356 1 Si 14 6.164887 19.861457 25.340916 4.0000 28.0855 357 1 Si 14 8.903317 17.122011 25.340993 4.0000 28.0855 358 1 Si 14 8.903308 19.861868 22.600737 4.0000 28.0855 359 1 Si 14 10.273019 21.231704 26.710700 4.0000 28.0855 360 1 Si 14 6.156908 22.608039 0.682891 4.0000 28.0855 361 1 Si 14 7.534120 23.970393 4.794858 4.0000 28.0855 362 1 Si 14 10.273548 23.970525 2.054827 4.0000 28.0855 363 1 Si 14 7.538052 26.709844 2.055267 4.0000 28.0855 364 1 Si 14 6.165018 25.341943 3.423264 4.0000 28.0855 365 1 Si 14 8.903147 22.601892 3.423651 4.0000 28.0855 366 1 Si 14 8.905275 25.340409 0.683769 4.0000 28.0855 367 1 Si 14 10.273815 26.709927 4.794344 4.0000 28.0855 368 1 Si 14 6.163818 22.601410 6.163825 4.0000 28.0855 369 1 Si 14 7.533691 23.970869 10.272878 4.0000 28.0855 370 1 Si 14 10.272926 23.970903 7.533600 4.0000 28.0855 371 1 Si 14 7.528985 26.710661 7.528998 4.0000 28.0855 372 1 Si 14 6.163347 25.341380 8.903472 4.0000 28.0855 373 1 Si 14 8.903708 22.601395 8.903599 4.0000 28.0855 374 1 Si 14 8.903427 25.341385 6.163296 4.0000 28.0855 375 1 Si 14 10.271604 26.710218 10.271610 4.0000 28.0855 376 1 Si 14 6.163310 22.601839 11.642603 4.0000 28.0855 377 1 Si 14 7.533335 23.970957 15.752540 4.0000 28.0855 378 1 Si 14 10.273260 23.971171 13.012554 4.0000 28.0855 379 1 Si 14 7.533257 26.710444 13.012758 4.0000 28.0855 380 1 Si 14 6.163871 25.340838 14.382716 4.0000 28.0855 381 1 Si 14 8.903335 22.601354 14.382893 4.0000 28.0855 382 1 Si 14 8.903456 25.340793 11.642624 4.0000 28.0855 383 1 Si 14 10.273162 26.710377 15.752615 4.0000 28.0855 384 1 Si 14 6.163933 22.601142 17.121878 4.0000 28.0855 385 1 Si 14 7.533913 23.970727 21.231172 4.0000 28.0855 386 1 Si 14 10.273095 23.971140 18.491981 4.0000 28.0855 387 1 Si 14 7.533319 26.710659 18.492078 4.0000 28.0855 388 1 Si 14 6.164777 25.340625 19.861428 4.0000 28.0855 389 1 Si 14 8.903136 22.600692 19.861796 4.0000 28.0855 390 1 Si 14 8.903398 25.340924 17.122083 4.0000 28.0855 391 1 Si 14 10.272995 26.710710 21.231812 4.0000 28.0855 392 1 Si 14 6.165625 22.599423 22.599544 4.0000 28.0855 393 1 Si 14 7.535470 23.970133 26.711155 4.0000 28.0855 394 1 Si 14 10.272899 23.971188 23.971228 4.0000 28.0855 395 1 Si 14 7.535599 26.711190 23.970091 4.0000 28.0855 396 1 Si 14 6.169152 25.336707 25.336625 4.0000 28.0855 397 1 Si 14 8.903671 22.600279 25.340780 4.0000 28.0855 398 1 Si 14 8.903663 25.340651 22.600316 4.0000 28.0855 399 1 Si 14 10.274137 26.710490 26.710410 4.0000 28.0855 400 1 Si 14 11.643909 0.684828 0.684867 4.0000 28.0855 401 1 Si 14 13.012974 2.054521 4.794380 4.0000 28.0855 402 1 Si 14 15.751484 2.054340 2.054465 4.0000 28.0855 403 1 Si 14 13.013199 4.794423 2.054435 4.0000 28.0855 404 1 Si 14 11.643640 3.424756 3.424556 4.0000 28.0855 405 1 Si 14 14.382490 0.684816 3.424333 4.0000 28.0855 406 1 Si 14 14.382525 3.424081 0.684816 4.0000 28.0855 407 1 Si 14 15.751949 4.794242 4.794322 4.0000 28.0855 408 1 Si 14 11.643231 0.685131 6.163766 4.0000 28.0855 409 1 Si 14 13.012391 2.054689 10.273254 4.0000 28.0855 410 1 Si 14 15.752135 2.054425 7.533279 4.0000 28.0855 411 1 Si 14 13.012495 4.794051 7.533299 4.0000 28.0855 412 1 Si 14 11.642954 3.424116 8.903433 4.0000 28.0855 413 1 Si 14 14.382407 0.684798 8.903165 4.0000 28.0855 414 1 Si 14 14.382208 3.424090 6.163793 4.0000 28.0855 415 1 Si 14 15.752536 4.793859 10.273281 4.0000 28.0855 416 1 Si 14 11.642031 0.684962 11.642147 4.0000 28.0855 417 1 Si 14 13.011989 2.054698 15.753138 4.0000 28.0855 418 1 Si 14 15.753024 2.054873 13.012180 4.0000 28.0855 419 1 Si 14 13.012413 4.794014 13.012672 4.0000 28.0855 420 1 Si 14 11.642822 3.424079 14.382533 4.0000 28.0855 421 1 Si 14 14.382547 0.684953 14.382602 4.0000 28.0855 422 1 Si 14 14.382322 3.424177 11.643026 4.0000 28.0855 423 1 Si 14 15.752592 4.794153 15.752634 4.0000 28.0855 424 1 Si 14 11.642036 0.684730 17.123077 4.0000 28.0855 425 1 Si 14 13.012888 2.054417 21.231642 4.0000 28.0855 426 1 Si 14 15.752613 2.054749 18.491763 4.0000 28.0855 427 1 Si 14 13.012534 4.794018 18.491885 4.0000 28.0855 428 1 Si 14 11.642700 3.424144 19.861573 4.0000 28.0855 429 1 Si 14 14.382628 0.684777 19.861803 4.0000 28.0855 430 1 Si 14 14.382628 3.424274 17.122133 4.0000 28.0855 431 1 Si 14 15.752600 4.794013 21.231729 4.0000 28.0855 432 1 Si 14 11.643254 0.684526 22.601177 4.0000 28.0855 433 1 Si 14 13.013480 2.054272 26.710598 4.0000 28.0855 434 1 Si 14 15.752025 2.054391 23.970508 4.0000 28.0855 435 1 Si 14 13.013041 4.794039 23.970684 4.0000 28.0855 436 1 Si 14 11.643299 3.424348 25.340744 4.0000 28.0855 437 1 Si 14 14.382509 0.684817 25.340682 4.0000 28.0855 438 1 Si 14 14.382786 3.424017 22.601119 4.0000 28.0855 439 1 Si 14 15.752026 4.794242 26.710530 4.0000 28.0855 440 1 Si 14 11.643376 6.163808 0.685099 4.0000 28.0855 441 1 Si 14 13.012575 7.533356 4.793979 4.0000 28.0855 442 1 Si 14 15.752367 7.533097 2.054396 4.0000 28.0855 443 1 Si 14 13.012624 10.273152 2.054591 4.0000 28.0855 444 1 Si 14 11.643105 8.903510 3.424034 4.0000 28.0855 445 1 Si 14 14.382364 6.163825 3.424137 4.0000 28.0855 446 1 Si 14 14.382650 8.902984 0.684779 4.0000 28.0855 447 1 Si 14 15.752621 10.273156 4.793786 4.0000 28.0855 448 1 Si 14 11.643235 6.163970 6.163907 4.0000 28.0855 449 1 Si 14 13.012796 7.533666 10.273153 4.0000 28.0855 450 1 Si 14 15.752227 7.533415 7.533375 4.0000 28.0855 451 1 Si 14 13.012648 10.273053 7.533674 4.0000 28.0855 452 1 Si 14 11.643283 8.903198 8.903333 4.0000 28.0855 453 1 Si 14 14.382261 6.163682 8.903204 4.0000 28.0855 454 1 Si 14 14.382221 8.903261 6.163689 4.0000 28.0855 455 1 Si 14 15.752223 10.273049 10.273223 4.0000 28.0855 456 1 Si 14 11.643089 6.163851 11.643227 4.0000 28.0855 457 1 Si 14 13.012739 7.533898 15.752472 4.0000 28.0855 458 1 Si 14 15.752341 7.533610 13.012794 4.0000 28.0855 459 1 Si 14 13.012663 10.272905 13.012965 4.0000 28.0855 460 1 Si 14 11.642841 8.903441 14.382619 4.0000 28.0855 461 1 Si 14 14.382474 6.163959 14.382658 4.0000 28.0855 462 1 Si 14 14.382363 8.903336 11.643239 4.0000 28.0855 463 1 Si 14 15.752412 10.272938 15.752284 4.0000 28.0855 464 1 Si 14 11.642822 6.163642 17.122378 4.0000 28.0855 465 1 Si 14 13.012867 7.533523 21.231625 4.0000 28.0855 466 1 Si 14 15.752436 7.533810 18.492073 4.0000 28.0855 467 1 Si 14 13.012745 10.273223 18.492095 4.0000 28.0855 468 1 Si 14 11.642873 8.903582 19.861620 4.0000 28.0855 469 1 Si 14 14.382927 6.163790 19.861891 4.0000 28.0855 470 1 Si 14 14.382686 8.903528 17.122113 4.0000 28.0855 471 1 Si 14 15.752411 10.273055 21.231557 4.0000 28.0855 472 1 Si 14 11.642651 6.163318 22.601693 4.0000 28.0855 473 1 Si 14 13.012924 7.533167 26.710380 4.0000 28.0855 474 1 Si 14 15.752564 7.533116 23.971069 4.0000 28.0855 475 1 Si 14 13.012643 10.273265 23.971133 4.0000 28.0855 476 1 Si 14 11.642756 8.903399 25.340805 4.0000 28.0855 477 1 Si 14 14.382769 6.163540 25.340814 4.0000 28.0855 478 1 Si 14 14.382926 8.903173 22.601455 4.0000 28.0855 479 1 Si 14 15.752724 10.273131 26.710412 4.0000 28.0855 480 1 Si 14 11.642148 11.641960 0.684869 4.0000 28.0855 481 1 Si 14 13.012491 13.012535 4.793842 4.0000 28.0855 482 1 Si 14 15.753050 13.012160 2.054694 4.0000 28.0855 483 1 Si 14 13.011900 15.753160 2.054586 4.0000 28.0855 484 1 Si 14 11.642850 14.382473 3.424011 4.0000 28.0855 485 1 Si 14 14.382498 11.642928 3.424084 4.0000 28.0855 486 1 Si 14 14.382457 14.382583 0.684873 4.0000 28.0855 487 1 Si 14 15.752484 15.752583 4.793945 4.0000 28.0855 488 1 Si 14 11.643085 11.643151 6.163686 4.0000 28.0855 489 1 Si 14 13.012815 13.012768 10.272922 4.0000 28.0855 490 1 Si 14 15.752337 13.012593 7.533604 4.0000 28.0855 491 1 Si 14 13.012724 15.752309 7.533647 4.0000 28.0855 492 1 Si 14 11.643043 14.382364 8.903295 4.0000 28.0855 493 1 Si 14 14.382422 11.642935 8.903359 4.0000 28.0855 494 1 Si 14 14.382530 14.382505 6.163781 4.0000 28.0855 495 1 Si 14 15.752331 15.752219 10.272838 4.0000 28.0855 496 1 Si 14 11.643029 11.642969 11.643008 4.0000 28.0855 497 1 Si 14 13.012939 13.012920 15.752213 4.0000 28.0855 498 1 Si 14 15.752160 13.012898 13.012899 4.0000 28.0855 499 1 Si 14 13.012940 15.752310 13.012847 4.0000 28.0855 500 1 Si 14 11.643135 14.382667 14.382575 4.0000 28.0855 501 1 Si 14 14.382552 11.643020 14.382576 4.0000 28.0855 502 1 Si 14 14.382548 14.382591 11.642987 4.0000 28.0855 503 1 Si 14 15.752157 15.752171 15.752181 4.0000 28.0855 504 1 Si 14 11.642782 11.643072 17.122412 4.0000 28.0855 505 1 Si 14 13.012963 13.012824 21.231344 4.0000 28.0855 506 1 Si 14 15.752503 13.012684 18.492128 4.0000 28.0855 507 1 Si 14 13.012962 15.752300 18.492135 4.0000 28.0855 508 1 Si 14 11.643213 14.382855 19.861901 4.0000 28.0855 509 1 Si 14 14.382837 11.643010 19.861765 4.0000 28.0855 510 1 Si 14 14.382676 14.382456 17.122099 4.0000 28.0855 511 1 Si 14 15.752471 15.752399 21.231407 4.0000 28.0855 512 1 Si 14 11.643026 11.642854 22.601493 4.0000 28.0855 513 1 Si 14 13.012086 13.012037 26.710341 4.0000 28.0855 514 1 Si 14 15.752656 13.012502 23.971163 4.0000 28.0855 515 1 Si 14 13.012560 15.752564 23.971092 4.0000 28.0855 516 1 Si 14 11.642935 14.382659 25.340908 4.0000 28.0855 517 1 Si 14 14.382752 11.642879 25.340964 4.0000 28.0855 518 1 Si 14 14.382683 14.382576 22.601275 4.0000 28.0855 519 1 Si 14 15.752967 15.753111 26.710392 4.0000 28.0855 520 1 Si 14 11.641906 17.123121 0.684707 4.0000 28.0855 521 1 Si 14 13.012526 18.491818 4.793800 4.0000 28.0855 522 1 Si 14 15.752587 18.491881 2.054588 4.0000 28.0855 523 1 Si 14 13.012795 21.231776 2.054463 4.0000 28.0855 524 1 Si 14 11.642628 19.861670 3.424152 4.0000 28.0855 525 1 Si 14 14.382634 17.122180 3.424000 4.0000 28.0855 526 1 Si 14 14.382458 19.861901 0.684787 4.0000 28.0855 527 1 Si 14 15.752381 21.231745 4.793991 4.0000 28.0855 528 1 Si 14 11.642861 17.122255 6.163387 4.0000 28.0855 529 1 Si 14 13.012851 18.491996 10.273140 4.0000 28.0855 530 1 Si 14 15.752299 18.491952 7.533691 4.0000 28.0855 531 1 Si 14 13.012754 21.231538 7.533400 4.0000 28.0855 532 1 Si 14 11.642942 19.861435 8.903492 4.0000 28.0855 533 1 Si 14 14.382632 17.121979 8.903335 4.0000 28.0855 534 1 Si 14 14.382791 19.861777 6.163674 4.0000 28.0855 535 1 Si 14 15.752283 21.231445 10.273138 4.0000 28.0855 536 1 Si 14 11.642850 17.122314 11.642816 4.0000 28.0855 537 1 Si 14 13.012908 18.492195 15.752341 4.0000 28.0855 538 1 Si 14 15.752337 18.492224 13.012775 4.0000 28.0855 539 1 Si 14 13.012728 21.231458 13.012902 4.0000 28.0855 540 1 Si 14 11.643082 19.861812 14.382786 4.0000 28.0855 541 1 Si 14 14.382582 17.122153 14.382523 4.0000 28.0855 542 1 Si 14 14.382624 19.861815 11.643136 4.0000 28.0855 543 1 Si 14 15.752235 21.231371 15.752374 4.0000 28.0855 544 1 Si 14 11.643222 17.122165 17.122146 4.0000 28.0855 545 1 Si 14 13.012612 18.492025 21.231341 4.0000 28.0855 546 1 Si 14 15.752285 18.492096 18.492134 4.0000 28.0855 547 1 Si 14 13.012696 21.231536 18.492076 4.0000 28.0855 548 1 Si 14 11.643233 19.861930 19.861816 4.0000 28.0855 549 1 Si 14 14.382430 17.122057 19.861791 4.0000 28.0855 550 1 Si 14 14.382379 19.861800 17.122178 4.0000 28.0855 551 1 Si 14 15.752346 21.231743 21.231621 4.0000 28.0855 552 1 Si 14 11.643063 17.122117 22.601495 4.0000 28.0855 553 1 Si 14 13.012349 18.491905 26.710300 4.0000 28.0855 554 1 Si 14 15.752537 18.491865 23.971068 4.0000 28.0855 555 1 Si 14 13.012562 21.231746 23.970842 4.0000 28.0855 556 1 Si 14 11.642992 19.861758 25.340870 4.0000 28.0855 557 1 Si 14 14.382399 17.122230 25.340905 4.0000 28.0855 558 1 Si 14 14.382283 19.861856 22.601146 4.0000 28.0855 559 1 Si 14 15.752126 21.231833 26.710480 4.0000 28.0855 560 1 Si 14 11.643185 22.601161 0.684458 4.0000 28.0855 561 1 Si 14 13.013001 23.970771 4.794211 4.0000 28.0855 562 1 Si 14 15.751896 23.970673 2.054464 4.0000 28.0855 563 1 Si 14 13.013522 26.710645 2.054361 4.0000 28.0855 564 1 Si 14 11.643338 25.340550 3.424165 4.0000 28.0855 565 1 Si 14 14.382661 22.601241 3.424061 4.0000 28.0855 566 1 Si 14 14.382455 25.340788 0.684747 4.0000 28.0855 567 1 Si 14 15.752006 26.710631 4.794572 4.0000 28.0855 568 1 Si 14 11.642533 22.601711 6.163258 4.0000 28.0855 569 1 Si 14 13.012453 23.971089 10.273326 4.0000 28.0855 570 1 Si 14 15.752431 23.971077 7.533412 4.0000 28.0855 571 1 Si 14 13.012728 26.710449 7.533214 4.0000 28.0855 572 1 Si 14 11.642650 25.340801 8.903462 4.0000 28.0855 573 1 Si 14 14.382700 22.601296 8.903254 4.0000 28.0855 574 1 Si 14 14.382698 25.340895 6.163790 4.0000 28.0855 575 1 Si 14 15.752515 26.710553 10.273325 4.0000 28.0855 576 1 Si 14 11.642774 22.601526 11.642909 4.0000 28.0855 577 1 Si 14 13.012551 23.971241 15.752658 4.0000 28.0855 578 1 Si 14 15.752561 23.971230 13.012544 4.0000 28.0855 579 1 Si 14 13.012096 26.710397 13.012151 4.0000 28.0855 580 1 Si 14 11.642945 25.340991 14.382702 4.0000 28.0855 581 1 Si 14 14.382542 22.601377 14.382634 4.0000 28.0855 582 1 Si 14 14.382593 25.340961 11.642951 4.0000 28.0855 583 1 Si 14 15.753114 26.710524 15.753020 4.0000 28.0855 584 1 Si 14 11.643104 22.601454 17.122097 4.0000 28.0855 585 1 Si 14 13.012544 23.971091 21.231816 4.0000 28.0855 586 1 Si 14 15.752570 23.971122 18.491749 4.0000 28.0855 587 1 Si 14 13.012439 26.710338 18.491896 4.0000 28.0855 588 1 Si 14 11.642935 25.340960 19.861749 4.0000 28.0855 589 1 Si 14 14.382250 22.601439 19.861856 4.0000 28.0855 590 1 Si 14 14.382524 25.341057 17.122140 4.0000 28.0855 591 1 Si 14 15.752338 26.710462 21.231723 4.0000 28.0855 592 1 Si 14 11.643191 22.601271 22.601160 4.0000 28.0855 593 1 Si 14 13.012948 23.970569 26.710519 4.0000 28.0855 594 1 Si 14 15.752050 23.970863 23.970886 4.0000 28.0855 595 1 Si 14 13.013044 26.710549 23.970525 4.0000 28.0855 596 1 Si 14 11.643604 25.340559 25.340474 4.0000 28.0855 597 1 Si 14 14.382193 22.601274 25.340823 4.0000 28.0855 598 1 Si 14 14.382387 25.340926 22.601245 4.0000 28.0855 599 1 Si 14 15.751462 26.710721 26.710687 4.0000 28.0855 600 1 Si 14 17.121039 0.684861 0.684919 4.0000 28.0855 601 1 Si 14 18.491295 2.055087 4.794503 4.0000 28.0855 602 1 Si 14 21.227213 2.055361 2.055506 4.0000 28.0855 603 1 Si 14 18.491458 4.794357 2.055062 4.0000 28.0855 604 1 Si 14 17.121625 3.424370 3.424385 4.0000 28.0855 605 1 Si 14 19.859590 0.683998 3.424673 4.0000 28.0855 606 1 Si 14 19.859800 3.424577 0.683993 4.0000 28.0855 607 1 Si 14 21.231064 4.794826 4.794783 4.0000 28.0855 608 1 Si 14 17.121892 0.684522 6.163959 4.0000 28.0855 609 1 Si 14 18.493619 2.054845 10.271596 4.0000 28.0855 610 1 Si 14 21.236274 2.054488 7.528859 4.0000 28.0855 611 1 Si 14 18.492140 4.794009 7.533613 4.0000 28.0855 612 1 Si 14 17.122343 3.424063 8.903447 4.0000 28.0855 613 1 Si 14 19.864990 0.684538 8.900374 4.0000 28.0855 614 1 Si 14 19.861781 3.423784 6.163235 4.0000 28.0855 615 1 Si 14 21.231615 4.794132 10.272891 4.0000 28.0855 616 1 Si 14 17.122986 0.684944 11.642167 4.0000 28.0855 617 1 Si 14 18.491989 2.054737 15.752527 4.0000 28.0855 618 1 Si 14 21.231980 2.054572 13.012867 4.0000 28.0855 619 1 Si 14 18.491929 4.793963 13.012503 4.0000 28.0855 620 1 Si 14 17.122260 3.424325 14.382713 4.0000 28.0855 621 1 Si 14 19.862051 0.684907 14.382465 4.0000 28.0855 622 1 Si 14 19.861792 3.424225 11.642654 4.0000 28.0855 623 1 Si 14 21.231899 4.793897 15.752534 4.0000 28.0855 624 1 Si 14 17.123123 0.685044 17.122967 4.0000 28.0855 625 1 Si 14 18.492065 2.054173 21.231708 4.0000 28.0855 626 1 Si 14 21.231755 2.054234 18.492116 4.0000 28.0855 627 1 Si 14 18.491951 4.793792 18.491925 4.0000 28.0855 628 1 Si 14 17.122099 3.423977 19.861668 4.0000 28.0855 629 1 Si 14 19.864807 0.685024 19.864825 4.0000 28.0855 630 1 Si 14 19.861779 3.424040 17.122105 4.0000 28.0855 631 1 Si 14 21.231136 4.794340 21.231051 4.0000 28.0855 632 1 Si 14 17.121861 0.685068 22.601191 4.0000 28.0855 633 1 Si 14 18.490907 2.054539 26.710518 4.0000 28.0855 634 1 Si 14 21.229480 2.053786 23.970037 4.0000 28.0855 635 1 Si 14 18.492262 4.793787 23.971163 4.0000 28.0855 636 1 Si 14 17.121498 3.424407 25.340450 4.0000 28.0855 637 1 Si 14 19.859670 0.685726 25.340404 4.0000 28.0855 638 1 Si 14 19.861454 3.424320 22.600127 4.0000 28.0855 639 1 Si 14 21.229578 4.794883 26.711267 4.0000 28.0855 640 1 Si 14 17.121915 6.163612 0.684450 4.0000 28.0855 641 1 Si 14 18.492256 7.533532 4.793957 4.0000 28.0855 642 1 Si 14 21.236240 7.528993 2.054271 4.0000 28.0855 643 1 Si 14 18.493512 10.271747 2.054804 4.0000 28.0855 644 1 Si 14 17.122496 8.903356 3.424004 4.0000 28.0855 645 1 Si 14 19.861922 6.163248 3.423604 4.0000 28.0855 646 1 Si 14 19.864728 8.900397 0.684451 4.0000 28.0855 647 1 Si 14 21.231375 10.272999 4.794144 4.0000 28.0855 648 1 Si 14 17.122562 6.163287 6.163225 4.0000 28.0855 649 1 Si 14 18.491822 7.533711 10.273143 4.0000 28.0855 650 1 Si 14 21.231185 7.533874 7.533924 4.0000 28.0855 651 1 Si 14 18.491781 10.273051 7.533821 4.0000 28.0855 652 1 Si 14 17.122061 8.903442 8.903567 4.0000 28.0855 653 1 Si 14 19.861471 6.163474 8.903608 4.0000 28.0855 654 1 Si 14 19.861439 8.903571 6.163550 4.0000 28.0855 655 1 Si 14 21.231251 10.273018 10.273182 4.0000 28.0855 656 1 Si 14 17.122270 6.163451 11.642786 4.0000 28.0855 657 1 Si 14 18.492121 7.533598 15.752526 4.0000 28.0855 658 1 Si 14 21.231600 7.533322 13.012806 4.0000 28.0855 659 1 Si 14 18.491993 10.272880 13.012836 4.0000 28.0855 660 1 Si 14 17.122064 8.903181 14.382769 4.0000 28.0855 661 1 Si 14 19.861923 6.163623 14.382963 4.0000 28.0855 662 1 Si 14 19.861529 8.903354 11.642850 4.0000 28.0855 663 1 Si 14 21.231495 10.273006 15.752355 4.0000 28.0855 664 1 Si 14 17.122039 6.163758 17.122162 4.0000 28.0855 665 1 Si 14 18.492105 7.533476 21.231588 4.0000 28.0855 666 1 Si 14 21.231636 7.533488 18.491990 4.0000 28.0855 667 1 Si 14 18.492118 10.273041 18.492104 4.0000 28.0855 668 1 Si 14 17.121920 8.903311 19.861931 4.0000 28.0855 669 1 Si 14 19.861832 6.164351 19.861703 4.0000 28.0855 670 1 Si 14 19.861878 8.903269 17.121903 4.0000 28.0855 671 1 Si 14 21.231552 10.273104 21.231685 4.0000 28.0855 672 1 Si 14 17.121945 6.163800 22.601183 4.0000 28.0855 673 1 Si 14 18.492093 7.533239 26.710763 4.0000 28.0855 674 1 Si 14 21.231143 7.533924 23.970838 4.0000 28.0855 675 1 Si 14 18.491878 10.273130 23.971233 4.0000 28.0855 676 1 Si 14 17.122073 8.903267 25.341015 4.0000 28.0855 677 1 Si 14 19.861477 6.164715 25.340759 4.0000 28.0855 678 1 Si 14 19.861822 8.903245 22.600842 4.0000 28.0855 679 1 Si 14 21.231666 10.273115 26.710702 4.0000 28.0855 680 1 Si 14 17.123050 11.642217 0.684687 4.0000 28.0855 681 1 Si 14 18.491831 13.012655 4.794079 4.0000 28.0855 682 1 Si 14 21.231795 13.012940 2.054548 4.0000 28.0855 683 1 Si 14 18.491884 15.752593 2.054626 4.0000 28.0855 684 1 Si 14 17.122180 14.382720 3.424166 4.0000 28.0855 685 1 Si 14 19.861597 11.642873 3.424260 4.0000 28.0855 686 1 Si 14 19.861995 14.382594 0.684789 4.0000 28.0855 687 1 Si 14 21.231808 15.752429 4.794085 4.0000 28.0855 688 1 Si 14 17.122270 11.642684 6.163436 4.0000 28.0855 689 1 Si 14 18.492053 13.012606 10.273117 4.0000 28.0855 690 1 Si 14 21.231591 13.012755 7.533595 4.0000 28.0855 691 1 Si 14 18.491886 15.752414 7.533797 4.0000 28.0855 692 1 Si 14 17.122060 14.382444 8.903326 4.0000 28.0855 693 1 Si 14 19.861554 11.642671 8.903507 4.0000 28.0855 694 1 Si 14 19.861854 14.382908 6.163931 4.0000 28.0855 695 1 Si 14 21.231378 15.752395 10.273182 4.0000 28.0855 696 1 Si 14 17.122259 11.642762 11.642956 4.0000 28.0855 697 1 Si 14 18.492246 13.012725 15.752260 4.0000 28.0855 698 1 Si 14 21.231339 13.012679 13.012700 4.0000 28.0855 699 1 Si 14 18.492070 15.752303 13.012783 4.0000 28.0855 700 1 Si 14 17.122050 14.382491 14.382573 4.0000 28.0855 701 1 Si 14 19.861793 11.642868 14.382612 4.0000 28.0855 702 1 Si 14 19.861673 14.382634 11.643063 4.0000 28.0855 703 1 Si 14 21.231416 15.752332 15.752339 4.0000 28.0855 704 1 Si 14 17.122291 11.642928 17.122070 4.0000 28.0855 705 1 Si 14 18.492008 13.012685 21.231428 4.0000 28.0855 706 1 Si 14 21.231431 13.012661 18.492020 4.0000 28.0855 707 1 Si 14 18.492002 15.752312 18.491965 4.0000 28.0855 708 1 Si 14 17.122142 14.382423 19.861733 4.0000 28.0855 709 1 Si 14 19.861874 11.643281 19.861884 4.0000 28.0855 710 1 Si 14 19.861784 14.382403 17.122038 4.0000 28.0855 711 1 Si 14 21.231561 15.752207 21.231595 4.0000 28.0855 712 1 Si 14 17.122043 11.643062 22.601430 4.0000 28.0855 713 1 Si 14 18.491868 13.012631 26.710261 4.0000 28.0855 714 1 Si 14 21.231773 13.012600 23.970996 4.0000 28.0855 715 1 Si 14 18.491916 15.752650 23.971072 4.0000 28.0855 716 1 Si 14 17.122151 14.382636 25.340878 4.0000 28.0855 717 1 Si 14 19.861601 11.643071 25.340913 4.0000 28.0855 718 1 Si 14 19.861850 14.382206 22.601303 4.0000 28.0855 719 1 Si 14 21.231875 15.752321 26.710536 4.0000 28.0855 720 1 Si 14 17.123043 17.123046 0.684876 4.0000 28.0855 721 1 Si 14 18.491800 18.491766 4.793852 4.0000 28.0855 722 1 Si 14 21.231723 18.491937 2.054370 4.0000 28.0855 723 1 Si 14 18.491977 21.231641 2.054374 4.0000 28.0855 724 1 Si 14 17.121977 19.861604 3.424121 4.0000 28.0855 725 1 Si 14 19.861659 17.121920 3.424125 4.0000 28.0855 726 1 Si 14 19.864837 19.864783 0.685243 4.0000 28.0855 727 1 Si 14 21.230984 21.230960 4.794323 4.0000 28.0855 728 1 Si 14 17.121891 17.121964 6.163758 4.0000 28.0855 729 1 Si 14 18.491958 18.492076 10.273219 4.0000 28.0855 730 1 Si 14 21.231397 18.491908 7.533535 4.0000 28.0855 731 1 Si 14 18.491815 21.231455 7.533549 4.0000 28.0855 732 1 Si 14 17.121693 19.861754 8.903408 4.0000 28.0855 733 1 Si 14 19.861695 17.121853 8.903433 4.0000 28.0855 734 1 Si 14 19.861606 19.861650 6.164346 4.0000 28.0855 735 1 Si 14 21.231361 21.231555 10.273044 4.0000 28.0855 736 1 Si 14 17.122026 17.122049 11.642966 4.0000 28.0855 737 1 Si 14 18.491952 18.491964 15.752326 4.0000 28.0855 738 1 Si 14 21.231379 18.492037 13.012745 4.0000 28.0855 739 1 Si 14 18.491933 21.231555 13.012764 4.0000 28.0855 740 1 Si 14 17.122017 19.861784 14.382478 4.0000 28.0855 741 1 Si 14 19.861713 17.122016 14.382427 4.0000 28.0855 742 1 Si 14 19.861725 19.861874 11.643398 4.0000 28.0855 743 1 Si 14 21.231493 21.231629 15.752282 4.0000 28.0855 744 1 Si 14 17.122098 17.122274 17.122284 4.0000 28.0855 745 1 Si 14 18.491996 18.491964 21.231288 4.0000 28.0855 746 1 Si 14 21.231293 18.491857 18.491956 4.0000 28.0855 747 1 Si 14 18.491894 21.231314 18.491783 4.0000 28.0855 748 1 Si 14 17.122294 19.861688 19.861599 4.0000 28.0855 749 1 Si 14 19.861526 17.122180 19.861573 4.0000 28.0855 750 1 Si 14 19.861557 19.861497 17.122207 4.0000 28.0855 751 1 Si 14 21.231307 21.231138 21.231254 4.0000 28.0855 752 1 Si 14 17.122378 17.122365 22.601532 4.0000 28.0855 753 1 Si 14 18.493507 18.493603 26.710170 4.0000 28.0855 754 1 Si 14 21.231673 18.492130 23.971035 4.0000 28.0855 755 1 Si 14 18.492314 21.231442 23.971033 4.0000 28.0855 756 1 Si 14 17.122347 19.861685 25.340822 4.0000 28.0855 757 1 Si 14 19.861705 17.122475 25.340880 4.0000 28.0855 758 1 Si 14 19.861654 19.861404 22.601626 4.0000 28.0855 759 1 Si 14 21.236368 21.236193 26.710840 4.0000 28.0855 760 1 Si 14 17.121692 22.601136 0.685270 4.0000 28.0855 761 1 Si 14 18.492053 23.971080 4.793980 4.0000 28.0855 762 1 Si 14 21.229421 23.970102 2.053933 4.0000 28.0855 763 1 Si 14 18.490703 26.710466 2.054724 4.0000 28.0855 764 1 Si 14 17.121304 25.340500 3.424674 4.0000 28.0855 765 1 Si 14 19.861305 22.600165 3.424409 4.0000 28.0855 766 1 Si 14 19.859557 25.340379 0.685941 4.0000 28.0855 767 1 Si 14 21.229318 26.711247 4.794996 4.0000 28.0855 768 1 Si 14 17.121673 22.601135 6.163966 4.0000 28.0855 769 1 Si 14 18.491789 23.971261 10.273220 4.0000 28.0855 770 1 Si 14 21.231002 23.970622 7.533885 4.0000 28.0855 771 1 Si 14 18.492100 26.710778 7.533529 4.0000 28.0855 772 1 Si 14 17.121946 25.341123 8.903499 4.0000 28.0855 773 1 Si 14 19.861567 22.600728 8.903257 4.0000 28.0855 774 1 Si 14 19.861277 25.340667 6.164891 4.0000 28.0855 775 1 Si 14 21.231899 26.710719 10.273079 4.0000 28.0855 776 1 Si 14 17.121942 22.601439 11.643106 4.0000 28.0855 777 1 Si 14 18.491782 23.971242 15.752441 4.0000 28.0855 778 1 Si 14 21.231844 23.971073 13.012517 4.0000 28.0855 779 1 Si 14 18.491954 26.710506 13.012384 4.0000 28.0855 780 1 Si 14 17.122182 25.341108 14.382343 4.0000 28.0855 781 1 Si 14 19.861862 22.601444 14.382177 4.0000 28.0855 782 1 Si 14 19.861695 25.341016 11.642975 4.0000 28.0855 783 1 Si 14 21.231921 26.710511 15.752181 4.0000 28.0855 784 1 Si 14 17.122283 22.601601 17.122172 4.0000 28.0855 785 1 Si 14 18.492256 23.970846 21.231464 4.0000 28.0855 786 1 Si 14 21.231486 23.970925 18.492109 4.0000 28.0855 787 1 Si 14 18.493510 26.710168 18.493445 4.0000 28.0855 788 1 Si 14 17.122482 25.340759 19.861604 4.0000 28.0855 789 1 Si 14 19.861578 22.601408 19.861446 4.0000 28.0855 790 1 Si 14 19.861654 25.340862 17.122303 4.0000 28.0855 791 1 Si 14 21.236142 26.710506 21.236286 4.0000 28.0855 792 1 Si 14 17.122602 22.601781 22.601900 4.0000 28.0855 793 1 Si 14 18.491318 23.970515 26.710177 4.0000 28.0855 794 1 Si 14 21.231032 23.970181 23.970455 4.0000 28.0855 795 1 Si 14 18.491348 26.709937 23.970686 4.0000 28.0855 796 1 Si 14 17.121697 25.340690 25.340871 4.0000 28.0855 797 1 Si 14 19.861850 22.601739 25.341539 4.0000 28.0855 798 1 Si 14 19.861733 25.341177 22.601956 4.0000 28.0855 799 1 Si 14 21.226999 26.709668 26.709829 4.0000 28.0855 800 1 Si 14 22.594195 0.684839 0.684880 4.0000 28.0855 801 1 Si 14 23.980059 2.060052 4.785281 4.0000 28.0855 802 1 Si 14 26.711566 2.053560 2.053503 4.0000 28.0855 803 1 Si 14 23.979915 4.785198 2.060128 4.0000 28.0855 804 1 Si 14 22.600329 3.423262 3.423422 4.0000 28.0855 805 1 Si 14 25.345316 0.665624 3.419810 4.0000 28.0855 806 1 Si 14 25.345153 3.419809 0.665643 4.0000 28.0855 807 1 Si 14 26.705003 4.785174 4.785172 4.0000 28.0855 808 1 Si 14 22.607982 0.682887 6.157072 4.0000 28.0855 809 1 Si 14 23.970751 2.054986 10.273821 4.0000 28.0855 810 1 Si 14 26.709773 2.055283 7.538186 4.0000 28.0855 811 1 Si 14 23.970407 4.794789 7.534133 4.0000 28.0855 812 1 Si 14 22.601958 3.423743 8.903345 4.0000 28.0855 813 1 Si 14 25.340435 0.683777 8.905533 4.0000 28.0855 814 1 Si 14 25.341959 3.423218 6.164994 4.0000 28.0855 815 1 Si 14 26.710228 4.794453 10.273844 4.0000 28.0855 816 1 Si 14 22.601398 0.684482 11.643370 4.0000 28.0855 817 1 Si 14 23.970829 2.054369 15.752113 4.0000 28.0855 818 1 Si 14 26.710767 2.054313 13.013749 4.0000 28.0855 819 1 Si 14 23.970944 4.794206 13.013093 4.0000 28.0855 820 1 Si 14 22.601534 3.424036 14.382834 4.0000 28.0855 821 1 Si 14 25.340952 0.684662 14.382657 4.0000 28.0855 822 1 Si 14 25.340903 3.424280 11.643466 4.0000 28.0855 823 1 Si 14 26.710614 4.794407 15.752056 4.0000 28.0855 824 1 Si 14 22.601262 0.685156 17.121819 4.0000 28.0855 825 1 Si 14 23.970208 2.053798 21.229400 4.0000 28.0855 826 1 Si 14 26.710514 2.054571 18.490915 4.0000 28.0855 827 1 Si 14 23.971167 4.793862 18.492199 4.0000 28.0855 828 1 Si 14 22.600241 3.424317 19.861401 4.0000 28.0855 829 1 Si 14 25.340427 0.685742 19.859593 4.0000 28.0855 830 1 Si 14 25.340605 3.424550 17.121528 4.0000 28.0855 831 1 Si 14 26.711241 4.794900 21.229524 4.0000 28.0855 832 1 Si 14 22.608084 0.686728 22.607971 4.0000 28.0855 833 1 Si 14 23.959707 2.056348 26.708582 4.0000 28.0855 834 1 Si 14 26.708713 2.056397 23.959770 4.0000 28.0855 835 1 Si 14 23.969669 4.795350 23.969581 4.0000 28.0855 836 1 Si 14 22.595917 3.428324 25.336618 4.0000 28.0855 837 1 Si 14 25.345365 0.703996 25.345281 4.0000 28.0855 838 1 Si 14 25.336740 3.428274 22.595882 4.0000 28.0855 839 1 Si 14 26.708505 4.805384 26.708664 4.0000 28.0855 840 1 Si 14 22.608079 6.157150 0.682856 4.0000 28.0855 841 1 Si 14 23.970249 7.534207 4.794858 4.0000 28.0855 842 1 Si 14 26.709634 7.538104 2.055468 4.0000 28.0855 843 1 Si 14 23.970574 10.273762 2.055065 4.0000 28.0855 844 1 Si 14 22.601766 8.903399 3.423765 4.0000 28.0855 845 1 Si 14 25.341751 6.164925 3.423358 4.0000 28.0855 846 1 Si 14 25.340405 8.905489 0.683943 4.0000 28.0855 847 1 Si 14 26.710237 10.273731 4.794548 4.0000 28.0855 848 1 Si 14 22.601414 6.163702 6.163791 4.0000 28.0855 849 1 Si 14 23.971095 7.533562 10.272968 4.0000 28.0855 850 1 Si 14 26.710738 7.528852 7.528901 4.0000 28.0855 851 1 Si 14 23.971000 10.272921 7.533634 4.0000 28.0855 852 1 Si 14 22.601613 8.903497 8.903624 4.0000 28.0855 853 1 Si 14 25.341498 6.163215 8.903401 4.0000 28.0855 854 1 Si 14 25.341403 8.903350 6.163295 4.0000 28.0855 855 1 Si 14 26.710268 10.271492 10.271671 4.0000 28.0855 856 1 Si 14 22.601896 6.163299 11.642646 4.0000 28.0855 857 1 Si 14 23.971041 7.533203 15.752475 4.0000 28.0855 858 1 Si 14 26.710680 7.533222 13.012927 4.0000 28.0855 859 1 Si 14 23.971050 10.273170 13.012479 4.0000 28.0855 860 1 Si 14 22.601305 8.903071 14.382790 4.0000 28.0855 861 1 Si 14 25.341016 6.163740 14.382787 4.0000 28.0855 862 1 Si 14 25.340931 8.903377 11.642817 4.0000 28.0855 863 1 Si 14 26.710348 10.273039 15.752580 4.0000 28.0855 864 1 Si 14 22.601234 6.163813 17.121823 4.0000 28.0855 865 1 Si 14 23.970786 7.533983 21.231062 4.0000 28.0855 866 1 Si 14 26.710734 7.533233 18.492004 4.0000 28.0855 867 1 Si 14 23.971106 10.273128 18.491899 4.0000 28.0855 868 1 Si 14 22.600680 8.903335 19.861850 4.0000 28.0855 869 1 Si 14 25.340689 6.164767 19.861427 4.0000 28.0855 870 1 Si 14 25.340911 8.903309 17.122079 4.0000 28.0855 871 1 Si 14 26.710709 10.273062 21.231653 4.0000 28.0855 872 1 Si 14 22.599471 6.165609 22.599409 4.0000 28.0855 873 1 Si 14 23.970259 7.535675 26.711161 4.0000 28.0855 874 1 Si 14 26.711296 7.535626 23.970131 4.0000 28.0855 875 1 Si 14 23.971199 10.272852 23.971155 4.0000 28.0855 876 1 Si 14 22.600239 8.903710 25.340740 4.0000 28.0855 877 1 Si 14 25.336711 6.169215 25.336613 4.0000 28.0855 878 1 Si 14 25.340760 8.903653 22.600223 4.0000 28.0855 879 1 Si 14 26.710436 10.274362 26.710513 4.0000 28.0855 880 1 Si 14 22.601152 11.643293 0.684560 4.0000 28.0855 881 1 Si 14 23.970881 13.012980 4.794223 4.0000 28.0855 882 1 Si 14 26.710725 13.013480 2.054398 4.0000 28.0855 883 1 Si 14 23.970832 15.751990 2.054511 4.0000 28.0855 884 1 Si 14 22.601403 14.382780 3.424147 4.0000 28.0855 885 1 Si 14 25.340851 11.643261 3.424394 4.0000 28.0855 886 1 Si 14 25.340838 14.382400 0.684810 4.0000 28.0855 887 1 Si 14 26.710617 15.751979 4.794550 4.0000 28.0855 888 1 Si 14 22.601742 11.642595 6.163351 4.0000 28.0855 889 1 Si 14 23.971128 13.012458 10.273319 4.0000 28.0855 890 1 Si 14 26.710497 13.012886 7.533350 4.0000 28.0855 891 1 Si 14 23.970913 15.752444 7.533306 4.0000 28.0855 892 1 Si 14 22.601259 14.382817 8.903386 4.0000 28.0855 893 1 Si 14 25.340917 11.642615 8.903542 4.0000 28.0855 894 1 Si 14 25.340872 14.382716 6.163811 4.0000 28.0855 895 1 Si 14 26.710266 15.752631 10.273177 4.0000 28.0855 896 1 Si 14 22.601467 11.642731 11.642728 4.0000 28.0855 897 1 Si 14 23.971148 13.012450 15.752511 4.0000 28.0855 898 1 Si 14 26.710366 13.011956 13.012066 4.0000 28.0855 899 1 Si 14 23.971015 15.752611 13.012441 4.0000 28.0855 900 1 Si 14 22.601251 14.382510 14.382487 4.0000 28.0855 901 1 Si 14 25.340897 11.642768 14.382615 4.0000 28.0855 902 1 Si 14 25.340912 14.382610 11.642971 4.0000 28.0855 903 1 Si 14 26.710317 15.752992 15.752973 4.0000 28.0855 904 1 Si 14 22.601394 11.643025 17.121958 4.0000 28.0855 905 1 Si 14 23.971007 13.012597 21.231796 4.0000 28.0855 906 1 Si 14 26.710347 13.012392 18.491800 4.0000 28.0855 907 1 Si 14 23.971078 15.752520 18.491829 4.0000 28.0855 908 1 Si 14 22.601291 14.382208 19.861862 4.0000 28.0855 909 1 Si 14 25.340901 11.643020 19.861652 4.0000 28.0855 910 1 Si 14 25.340889 14.382406 17.122151 4.0000 28.0855 911 1 Si 14 26.710585 15.752135 21.231753 4.0000 28.0855 912 1 Si 14 22.601223 11.643281 22.601222 4.0000 28.0855 913 1 Si 14 23.970512 13.013035 26.710561 4.0000 28.0855 914 1 Si 14 26.710619 13.013008 23.970545 4.0000 28.0855 915 1 Si 14 23.970848 15.751989 23.970779 4.0000 28.0855 916 1 Si 14 22.601220 14.382333 25.340894 4.0000 28.0855 917 1 Si 14 25.340481 11.643674 25.340461 4.0000 28.0855 918 1 Si 14 25.340960 14.382319 22.601277 4.0000 28.0855 919 1 Si 14 26.710631 15.751430 26.710537 4.0000 28.0855 920 1 Si 14 22.601318 17.121804 0.685281 4.0000 28.0855 921 1 Si 14 23.971158 18.492172 4.793960 4.0000 28.0855 922 1 Si 14 26.710598 18.490791 2.054658 4.0000 28.0855 923 1 Si 14 23.970171 21.229352 2.053859 4.0000 28.0855 924 1 Si 14 22.600173 19.861340 3.424365 4.0000 28.0855 925 1 Si 14 25.340602 17.121441 3.424679 4.0000 28.0855 926 1 Si 14 25.340555 19.859609 0.685836 4.0000 28.0855 927 1 Si 14 26.711231 21.229361 4.794991 4.0000 28.0855 928 1 Si 14 22.601167 17.121821 6.163917 4.0000 28.0855 929 1 Si 14 23.971081 18.492031 10.273044 4.0000 28.0855 930 1 Si 14 26.710810 18.491952 7.533444 4.0000 28.0855 931 1 Si 14 23.970730 21.231093 7.533904 4.0000 28.0855 932 1 Si 14 22.600521 19.861835 8.903189 4.0000 28.0855 933 1 Si 14 25.340840 17.122033 8.903356 4.0000 28.0855 934 1 Si 14 25.340766 19.861304 6.164920 4.0000 28.0855 935 1 Si 14 26.710837 21.231688 10.272986 4.0000 28.0855 936 1 Si 14 22.601359 17.122177 11.643025 4.0000 28.0855 937 1 Si 14 23.971102 18.491793 15.752518 4.0000 28.0855 938 1 Si 14 26.710283 18.491964 13.012397 4.0000 28.0855 939 1 Si 14 23.970889 21.231686 13.012499 4.0000 28.0855 940 1 Si 14 22.601257 19.861861 14.382286 4.0000 28.0855 941 1 Si 14 25.340874 17.122162 14.382356 4.0000 28.0855 942 1 Si 14 25.340897 19.861741 11.642904 4.0000 28.0855 943 1 Si 14 26.710597 21.231686 15.752171 4.0000 28.0855 944 1 Si 14 22.601528 17.122286 17.122330 4.0000 28.0855 945 1 Si 14 23.971072 18.492059 21.231478 4.0000 28.0855 946 1 Si 14 26.710263 18.493354 18.493461 4.0000 28.0855 947 1 Si 14 23.971013 21.231272 18.492147 4.0000 28.0855 948 1 Si 14 22.601590 19.861379 19.861551 4.0000 28.0855 949 1 Si 14 25.340899 17.122284 19.861621 4.0000 28.0855 950 1 Si 14 25.340944 19.861507 17.122314 4.0000 28.0855 951 1 Si 14 26.710837 21.236025 21.236236 4.0000 28.0855 952 1 Si 14 22.601810 17.122378 22.601706 4.0000 28.0855 953 1 Si 14 23.970693 18.491352 26.710139 4.0000 28.0855 954 1 Si 14 26.710244 18.491176 23.970513 4.0000 28.0855 955 1 Si 14 23.970424 21.230993 23.970302 4.0000 28.0855 956 1 Si 14 22.601983 19.861813 25.341415 4.0000 28.0855 957 1 Si 14 25.340740 17.121718 25.340657 4.0000 28.0855 958 1 Si 14 25.341488 19.861633 22.601854 4.0000 28.0855 959 1 Si 14 26.709817 21.226962 26.709641 4.0000 28.0855 960 1 Si 14 22.608206 22.608115 0.686911 4.0000 28.0855 961 1 Si 14 23.969677 23.969658 4.795323 4.0000 28.0855 962 1 Si 14 26.708685 23.959547 2.056494 4.0000 28.0855 963 1 Si 14 23.959707 26.708629 2.056483 4.0000 28.0855 964 1 Si 14 22.595783 25.336729 3.428440 4.0000 28.0855 965 1 Si 14 25.336688 22.595747 3.428405 4.0000 28.0855 966 1 Si 14 25.345371 25.345247 0.704267 4.0000 28.0855 967 1 Si 14 26.708633 26.708568 4.805336 4.0000 28.0855 968 1 Si 14 22.599427 22.599363 6.165486 4.0000 28.0855 969 1 Si 14 23.971168 23.971072 10.272835 4.0000 28.0855 970 1 Si 14 26.711189 23.970195 7.535638 4.0000 28.0855 971 1 Si 14 23.970091 26.711190 7.535668 4.0000 28.0855 972 1 Si 14 22.600206 25.340562 8.903628 4.0000 28.0855 973 1 Si 14 25.340745 22.600158 8.903631 4.0000 28.0855 974 1 Si 14 25.336656 25.336724 6.169192 4.0000 28.0855 975 1 Si 14 26.710554 26.710435 10.274343 4.0000 28.0855 976 1 Si 14 22.601089 22.601157 11.643156 4.0000 28.0855 977 1 Si 14 23.970874 23.970543 15.751997 4.0000 28.0855 978 1 Si 14 26.710565 23.970525 13.013021 4.0000 28.0855 979 1 Si 14 23.970759 26.710485 13.013106 4.0000 28.0855 980 1 Si 14 22.601406 25.340838 14.382369 4.0000 28.0855 981 1 Si 14 25.340919 22.601044 14.382221 4.0000 28.0855 982 1 Si 14 25.340537 25.340413 11.643584 4.0000 28.0855 983 1 Si 14 26.710701 26.710433 15.751657 4.0000 28.0855 984 1 Si 14 22.601795 22.601614 17.122502 4.0000 28.0855 985 1 Si 14 23.970300 23.970196 21.230901 4.0000 28.0855 986 1 Si 14 26.710037 23.970373 18.491430 4.0000 28.0855 987 1 Si 14 23.970609 26.709945 18.491315 4.0000 28.0855 988 1 Si 14 22.601793 25.341253 19.861722 4.0000 28.0855 989 1 Si 14 25.341357 22.601581 19.861821 4.0000 28.0855 990 1 Si 14 25.340713 25.340425 17.121810 4.0000 28.0855 991 1 Si 14 26.709713 26.709673 21.227046 4.0000 28.0855 992 1 Si 14 22.601423 22.601363 22.601417 4.0000 28.0855 993 1 Si 14 23.980112 23.980007 26.705022 4.0000 28.0855 994 1 Si 14 26.705138 23.979849 23.979845 4.0000 28.0855 995 1 Si 14 23.979993 26.704878 23.979940 4.0000 28.0855 996 1 Si 14 22.600187 25.341821 25.341923 4.0000 28.0855 997 1 Si 14 25.341928 22.600185 25.341801 4.0000 28.0855 998 1 Si 14 25.341851 25.341693 22.600135 4.0000 28.0855 999 1 Si 14 26.711613 26.711622 26.711721 4.0000 28.0855 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 200 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-05 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 added MOs 10 10 -------------------------------------------------------- Mixing method: BROYDEN_MIXING charge density mixing in g-space -------------------------------------------------------- No outer SCF PW_GRID| Information for grid number 1 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 96 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 300.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -202 202 Points: 405 PW_GRID| Bounds 2 -202 202 Points: 405 PW_GRID| Bounds 3 -202 202 Points: 405 PW_GRID| Volume element (a.u.^3) 0.2089E-02 Volume (a.u.^3) 138748.2150 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 691980.5 692145 691740 PW_GRID| G-Rays 1708.6 1709 1708 PW_GRID| Real Space Points 691980.5 820125 656100 PW_GRID| Information for grid number 2 PW_GRID| Number of the reference grid 1 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 96 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 100.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -120 119 Points: 240 PW_GRID| Bounds 2 -120 119 Points: 240 PW_GRID| Bounds 3 -120 119 Points: 240 PW_GRID| Volume element (a.u.^3) 0.1004E-01 Volume (a.u.^3) 138748.2150 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 144000.0 144480 143760 PW_GRID| G-Rays 600.0 602 599 PW_GRID| Real Space Points 144000.0 172800 115200 PW_GRID| Information for grid number 3 PW_GRID| Number of the reference grid 1 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 96 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 33.3 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -67 67 Points: 135 PW_GRID| Bounds 2 -67 67 Points: 135 PW_GRID| Bounds 3 -67 67 Points: 135 PW_GRID| Volume element (a.u.^3) 0.5639E-01 Volume (a.u.^3) 138748.2150 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 25628.9 25785 25515 PW_GRID| G-Rays 189.8 191 189 PW_GRID| Real Space Points 25628.9 36450 18225 PW_GRID| Information for grid number 4 PW_GRID| Number of the reference grid 1 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 8 12 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 11.1 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -40 39 Points: 80 PW_GRID| Bounds 2 -40 39 Points: 80 PW_GRID| Bounds 3 -40 39 Points: 80 PW_GRID| Volume element (a.u.^3) 0.2710 Volume (a.u.^3) 138748.2150 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 5333.3 5520 5200 PW_GRID| G-Rays 66.7 69 65 PW_GRID| Real Space Points 5333.3 5600 4800 POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 1 RS_GRID| Bounds 1 -202 202 Points: 405 RS_GRID| Bounds 2 -202 202 Points: 405 RS_GRID| Bounds 3 -202 202 Points: 405 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 1 RS_GRID| Border size 31 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 2 RS_GRID| Border size 31 RS_GRID| Real space distribution over 6 groups RS_GRID| Real space distribution along direction 3 RS_GRID| Border size 31 RS_GRID| Distribution Average Max Min RS_GRID| Planes 163.2 164 163 RS_GRID| Distribution Average Max Min RS_GRID| Planes 163.2 164 163 RS_GRID| Distribution Average Max Min RS_GRID| Planes 129.5 130 129 RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -120 119 Points: 240 RS_GRID| Bounds 2 -120 119 Points: 240 RS_GRID| Bounds 3 -120 119 Points: 240 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 1 RS_GRID| Border size 28 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 2 RS_GRID| Border size 28 RS_GRID| Real space distribution over 6 groups RS_GRID| Real space distribution along direction 3 RS_GRID| Border size 28 RS_GRID| Distribution Average Max Min RS_GRID| Planes 116.0 116 116 RS_GRID| Distribution Average Max Min RS_GRID| Planes 116.0 116 116 RS_GRID| Distribution Average Max Min RS_GRID| Planes 96.0 96 96 RS_GRID| Information for grid number 3 RS_GRID| Bounds 1 -67 67 Points: 135 RS_GRID| Bounds 2 -67 67 Points: 135 RS_GRID| Bounds 3 -67 67 Points: 135 RS_GRID| Real space fully replicated RS_GRID| Group size 1 RS_GRID| Information for grid number 4 RS_GRID| Bounds 1 -40 39 Points: 80 RS_GRID| Bounds 2 -40 39 Points: 80 RS_GRID| Bounds 3 -40 39 Points: 80 RS_GRID| Real space fully replicated RS_GRID| Group size 1 Spin 1 Number of electrons: 1999 Number of occupied orbitals: 1999 Number of molecular orbitals: 2009 Spin 2 Number of electrons: 1997 Number of occupied orbitals: 1997 Number of molecular orbitals: 2007 Number of orbital functions: 12987 Number of independent orbital functions: 12987 Extrapolation method: initial_guess Atomic guess: The first density matrix is obtained in terms of atomic orbitals and electronic configurations assigned to each atomic kind Guess for atomic kind: Si Electronic structure Total number of core electrons 10.00 Total number of valence electrons 4.00 Total number of electrons 14.00 Multiplicity not specified S [ 2.00 2.00] 2.00 P [ 6.00] 2.00 ******************************************************************************* Iteration Convergence Energy [au] ******************************************************************************* 1 0.427491E-01 -3.664251521077 2 0.167822E-01 -3.666650256009 3 0.295762E-04 -3.667107339013 4 0.350963E-05 -3.667107340914 5 0.166902E-05 -3.667107340927 6 0.109123E-05 -3.667107340930 7 0.434647E-08 -3.667107340931 Energy components [Hartree] Total Energy :: -3.667107340931 Band Energy :: -1.003892728446 Kinetic Energy :: 1.364478003281 Potential Energy :: -5.031585344212 Virial (-V/T) :: 3.687553285662 Core Energy :: -5.652239660608 XC Energy :: -0.972717059111 Coulomb Energy :: 2.957849378788 Total Pseudopotential Energy :: -7.062810722312 Local Pseudopotential Energy :: -7.882765039444 Nonlocal Pseudopotential Energy :: 0.819954317132 Confinement :: 0.460930584226 Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1 0 2.000 -0.375137 -10.208004 1 1 2.000 -0.126809 -3.450651 Total Electron Density at R=0: 0.000001 Spin 1 Re-scaling the density matrix to get the right number of electrons for spin 1 # Electrons Trace(P) Scaling factor 1999 1998.000 1.001 Spin 2 Re-scaling the density matrix to get the right number of electrons for spin 2 # Electrons Trace(P) Scaling factor 1997 1998.000 0.999 SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 NoMix/Diag. 0.50E-01 24.8 0.87827861 -3996.1233251294 -4.00E+03 2 Broy./Diag. 0.50E-01 27.8 0.20268758 -3906.4614863761 8.97E+01 3 Broy./Diag. 0.50E-01 27.8 0.26076469 -3910.4248893092 -3.96E+00 4 Broy./Diag. 0.50E-01 27.8 0.04901498 -3931.9607191192 -2.15E+01 5 Broy./Diag. 0.50E-01 27.8 0.04773436 -3939.7229345027 -7.76E+00 6 Broy./Diag. 0.50E-01 27.9 0.24607435 -3936.7567486537 2.97E+00 7 Broy./Diag. 0.50E-01 28.0 0.05046105 -3933.9196986132 2.84E+00 8 Broy./Diag. 0.50E-01 28.2 0.01905649 -3931.1457554029 2.77E+00 9 Broy./Diag. 0.50E-01 28.2 0.23172478 -3929.9922219651 1.15E+00 10 Broy./Diag. 0.50E-01 28.3 0.00598469 -3929.8181599141 1.74E-01 11 Broy./Diag. 0.50E-01 28.2 0.03451064 -3929.6081192437 2.10E-01 12 Broy./Diag. 0.50E-01 28.2 0.00644397 -3929.5532746060 5.48E-02 13 Broy./Diag. 0.50E-01 28.2 0.02980471 -3929.6083703938 -5.51E-02 14 Broy./Diag. 0.50E-01 28.3 0.01372762 -3929.6357893340 -2.74E-02 15 Broy./Diag. 0.50E-01 28.2 0.01449820 -3929.6830910031 -4.73E-02 16 Broy./Diag. 0.50E-01 28.1 0.02088421 -3929.6906625331 -7.57E-03 17 Broy./Diag. 0.50E-01 28.3 0.04836841 -3929.8487319198 -1.58E-01 18 Broy./Diag. 0.50E-01 28.2 0.10103884 -3929.8773704106 -2.86E-02 19 Broy./Diag. 0.50E-01 28.2 0.08388513 -3929.8645524573 1.28E-02 20 Broy./Diag. 0.50E-01 28.2 0.01132910 -3929.8677243475 -3.17E-03 21 Broy./Diag. 0.50E-01 28.4 0.00981660 -3929.8399150408 2.78E-02 22 Broy./Diag. 0.50E-01 28.2 0.05424547 -3929.8510938627 -1.12E-02 23 Broy./Diag. 0.50E-01 28.3 0.01795132 -3929.8824975765 -3.14E-02 24 Broy./Diag. 0.50E-01 28.2 0.00855018 -3929.9219599577 -3.95E-02 25 Broy./Diag. 0.50E-01 28.3 0.04275779 -3929.9764499489 -5.45E-02 26 Broy./Diag. 0.50E-01 28.2 0.04589576 -3929.9218454598 5.46E-02 27 Broy./Diag. 0.50E-01 28.3 0.00412672 -3929.9973960369 -7.56E-02 28 Broy./Diag. 0.50E-01 28.2 0.00805874 -3929.9730282425 2.44E-02 29 Broy./Diag. 0.50E-01 28.2 0.01537693 -3929.9038179920 6.92E-02 30 Broy./Diag. 0.50E-01 28.2 0.01742169 -3929.8344648943 6.94E-02 31 Broy./Diag. 0.50E-01 28.2 0.05606502 -3929.8464684715 -1.20E-02 32 Broy./Diag. 0.50E-01 28.2 0.02481980 -3929.8984412554 -5.20E-02 33 Broy./Diag. 0.50E-01 28.2 0.01324206 -3929.9202976212 -2.19E-02 34 Broy./Diag. 0.50E-01 28.4 0.05489492 -3929.8785113409 4.18E-02 35 Broy./Diag. 0.50E-01 28.2 0.01782317 -3929.8586904652 1.98E-02 36 Broy./Diag. 0.50E-01 28.2 0.01616333 -3929.8494213717 9.27E-03 37 Broy./Diag. 0.50E-01 28.2 0.03345565 -3929.8623926872 -1.30E-02 38 Broy./Diag. 0.50E-01 28.2 0.00846275 -3929.8690246783 -6.63E-03 39 Broy./Diag. 0.50E-01 28.2 0.00468801 -3929.8673081805 1.72E-03 40 Broy./Diag. 0.50E-01 28.3 0.00836640 -3929.8546430683 1.27E-02 41 Broy./Diag. 0.50E-01 28.2 0.04317899 -3929.8438474389 1.08E-02 42 Broy./Diag. 0.50E-01 28.2 0.08754989 -3929.8354526769 8.39E-03 43 Broy./Diag. 0.50E-01 28.3 0.11482584 -3929.8340363013 1.42E-03 44 Broy./Diag. 0.50E-01 28.3 0.20200785 -3929.8328492310 1.19E-03 45 Broy./Diag. 0.50E-01 28.2 0.14726948 -3929.8445280446 -1.17E-02 46 Broy./Diag. 0.50E-01 28.2 0.02752539 -3929.8360473720 8.48E-03 47 Broy./Diag. 0.50E-01 28.4 0.01142482 -3929.8296272515 6.42E-03 48 Broy./Diag. 0.50E-01 28.2 0.01352506 -3929.8361672761 -6.54E-03 49 Broy./Diag. 0.50E-01 28.2 0.01346898 -3929.8449253643 -8.76E-03 50 Broy./Diag. 0.50E-01 28.2 0.01565819 -3929.8471954513 -2.27E-03 51 Broy./Diag. 0.50E-01 28.2 0.00354239 -3929.8465865513 6.09E-04 52 Broy./Diag. 0.50E-01 28.3 0.00747699 -3929.8482091763 -1.62E-03 53 Broy./Diag. 0.50E-01 28.4 0.00365843 -3929.8526027705 -4.39E-03 54 Broy./Diag. 0.50E-01 28.5 0.00318447 -3929.8513519645 1.25E-03 55 Broy./Diag. 0.50E-01 28.4 0.00602745 -3929.8399275501 1.14E-02 56 Broy./Diag. 0.50E-01 28.5 0.00822946 -3929.8337398940 6.19E-03 57 Broy./Diag. 0.50E-01 28.6 0.01502931 -3929.8342275945 -4.88E-04 58 Broy./Diag. 0.50E-01 28.5 0.00726332 -3929.8344796177 -2.52E-04 59 Broy./Diag. 0.50E-01 28.5 0.00230426 -3929.8348054917 -3.26E-04 60 Broy./Diag. 0.50E-01 28.6 0.00228058 -3929.8350509454 -2.45E-04 61 Broy./Diag. 0.50E-01 28.5 0.00301589 -3929.8352201292 -1.69E-04 62 Broy./Diag. 0.50E-01 28.5 0.00310411 -3929.8345141931 7.06E-04 63 Broy./Diag. 0.50E-01 28.5 0.00261619 -3929.8333382177 1.18E-03 64 Broy./Diag. 0.50E-01 28.5 0.00237141 -3929.8345355743 -1.20E-03 65 Broy./Diag. 0.50E-01 28.5 0.00900799 -3929.8353644477 -8.29E-04 66 Broy./Diag. 0.50E-01 28.5 0.00915495 -3929.8359109479 -5.47E-04 67 Broy./Diag. 0.50E-01 28.5 0.00136556 -3929.8353016146 6.09E-04 68 Broy./Diag. 0.50E-01 28.5 0.00201571 -3929.8350089196 2.93E-04 69 Broy./Diag. 0.50E-01 28.6 0.00356014 -3929.8341762054 8.33E-04 70 Broy./Diag. 0.50E-01 28.6 0.00760404 -3929.8361182717 -1.94E-03 71 Broy./Diag. 0.50E-01 28.5 0.02342319 -3929.8384922813 -2.37E-03 72 Broy./Diag. 0.50E-01 28.5 0.00778301 -3929.8402060079 -1.71E-03 73 Broy./Diag. 0.50E-01 28.5 0.00818583 -3929.8411134217 -9.07E-04 74 Broy./Diag. 0.50E-01 28.5 0.01313199 -3929.8414013275 -2.88E-04 75 Broy./Diag. 0.50E-01 28.5 0.00374832 -3929.8412302098 1.71E-04 76 Broy./Diag. 0.50E-01 28.5 0.01016822 -3929.8416867223 -4.57E-04 77 Broy./Diag. 0.50E-01 28.5 0.00522830 -3929.8405439659 1.14E-03 78 Broy./Diag. 0.50E-01 28.6 0.01932686 -3929.8393633676 1.18E-03 79 Broy./Diag. 0.50E-01 28.5 0.00736485 -3929.8387595584 6.04E-04 80 Broy./Diag. 0.50E-01 28.5 0.00570941 -3929.8368303309 1.93E-03 81 Broy./Diag. 0.50E-01 28.5 0.00494812 -3929.8334208062 3.41E-03 82 Broy./Diag. 0.50E-01 28.5 0.00956646 -3929.8312720435 2.15E-03 83 Broy./Diag. 0.50E-01 28.5 0.00580246 -3929.8292761324 2.00E-03 84 Broy./Diag. 0.50E-01 28.5 0.01373139 -3929.8286541361 6.22E-04 85 Broy./Diag. 0.50E-01 28.5 0.00293935 -3929.8284138423 2.40E-04 86 Broy./Diag. 0.50E-01 28.6 0.00747974 -3929.8291137537 -7.00E-04 87 Broy./Diag. 0.50E-01 28.5 0.00112806 -3929.8290330594 8.07E-05 88 Broy./Diag. 0.50E-01 28.5 0.00164858 -3929.8298363949 -8.03E-04 89 Broy./Diag. 0.50E-01 28.5 0.00593525 -3929.8314180640 -1.58E-03 90 Broy./Diag. 0.50E-01 28.6 0.00223956 -3929.8315814265 -1.63E-04 91 Broy./Diag. 0.50E-01 28.5 0.00185566 -3929.8312843874 2.97E-04 92 Broy./Diag. 0.50E-01 28.5 0.00468905 -3929.8311376644 1.47E-04 93 Broy./Diag. 0.50E-01 28.5 0.00779127 -3929.8306609448 4.77E-04 94 Broy./Diag. 0.50E-01 28.6 0.00900502 -3929.8318354546 -1.17E-03 95 Broy./Diag. 0.50E-01 28.6 0.00191335 -3929.8323624308 -5.27E-04 96 Broy./Diag. 0.50E-01 28.6 0.00079855 -3929.8324583927 -9.60E-05 97 Broy./Diag. 0.50E-01 28.6 0.01654719 -3929.8319714495 4.87E-04 98 Broy./Diag. 0.50E-01 28.6 0.00307436 -3929.8303793764 1.59E-03 99 Broy./Diag. 0.50E-01 28.6 0.00977847 -3929.8291470718 1.23E-03 100 Broy./Diag. 0.50E-01 28.6 0.00217477 -3929.8296622412 -5.15E-04 101 Broy./Diag. 0.50E-01 28.6 0.00490454 -3929.8298301959 -1.68E-04 102 Broy./Diag. 0.50E-01 29.0 0.00427125 -3929.8305221777 -6.92E-04 103 Broy./Diag. 0.50E-01 29.0 0.00178671 -3929.8306408452 -1.19E-04 104 Broy./Diag. 0.50E-01 29.0 0.01580022 -3929.8307494617 -1.09E-04 105 Broy./Diag. 0.50E-01 29.0 0.00372369 -3929.8306749074 7.46E-05 106 Broy./Diag. 0.50E-01 28.9 0.00400021 -3929.8306982003 -2.33E-05 107 Broy./Diag. 0.50E-01 29.2 0.00384696 -3929.8297598792 9.38E-04 108 Broy./Diag. 0.50E-01 29.1 0.00184570 -3929.8303044787 -5.45E-04 109 Broy./Diag. 0.50E-01 29.0 0.00985527 -3929.8310242864 -7.20E-04 110 Broy./Diag. 0.50E-01 29.0 0.00678116 -3929.8312472686 -2.23E-04 111 Broy./Diag. 0.50E-01 29.0 0.00093450 -3929.8312694150 -2.21E-05 112 Broy./Diag. 0.50E-01 29.1 0.00074621 -3929.8315382433 -2.69E-04 113 Broy./Diag. 0.50E-01 29.0 0.01533053 -3929.8313437257 1.95E-04 114 Broy./Diag. 0.50E-01 28.9 0.00308329 -3929.8314789076 -1.35E-04 115 Broy./Diag. 0.50E-01 29.0 0.00298384 -3929.8327035570 -1.22E-03 116 Broy./Diag. 0.50E-01 29.0 0.00306471 -3929.8316555277 1.05E-03 117 Broy./Diag. 0.50E-01 29.0 0.00932051 -3929.8318453208 -1.90E-04 118 Broy./Diag. 0.50E-01 28.9 0.00185971 -3929.8312128409 6.32E-04 119 Broy./Diag. 0.50E-01 29.0 0.00255054 -3929.8308516177 3.61E-04 120 Broy./Diag. 0.50E-01 29.0 0.00271473 -3929.8304760349 3.76E-04 121 Broy./Diag. 0.50E-01 29.0 0.00368904 -3929.8304337237 4.23E-05 122 Broy./Diag. 0.50E-01 29.0 0.00161421 -3929.8303612181 7.25E-05 123 Broy./Diag. 0.50E-01 29.0 0.00047013 -3929.8305363288 -1.75E-04 124 Broy./Diag. 0.50E-01 29.0 0.00148022 -3929.8313006991 -7.64E-04