___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 1.5.3b1 |___|_| User: askhl@jormungandr Date: Thu May 9 19:18:38 2019 Arch: x86_64 Pid: 19640 Python: 3.5.3 gpaw: /home/askhl/src/gpaw/gpaw (78035c3356) _gpaw: /home/askhl/src/gpaw/build/bin.linux-x86_64-3.5/ gpaw-python (78035c3356) ase: /home/askhl/src/ase/ase (version 3.18.0b1-b37a2dcc48) numpy: /home/askhl/.local/lib/python3.5/site-packages/numpy (version 1.16.3) scipy: /home/askhl/.local/lib/python3.5/site-packages/scipy (version 1.1.0) libxc: 3.0.0 units: Angstrom and eV cores: 8 Input parameters: basis: sz(dzp) kpts: [2 2 1] mode: lcao nbands: 105% System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms Initialize ... C-setup: name: Carbon id: d60576a1f549371a163e72552ca58787 Z: 6 valence: 4 core: 2 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/C.LDA.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2.00) -13.639 0.635 2p(2.00) -5.414 0.635 *s 13.573 0.635 *p 21.797 0.635 *d 0.000 0.635 LCAO basis set for C: Name: sz(dzp) File: /home/askhl/install/gpaw-setups-0.9.20000/C.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=5.5469 Bohr: 2s-sz confined orbital l=1, rc=6.6719 Bohr: 2p-sz confined orbital Reference energy: -884320.602812 Spin-paired calculation Occupation numbers: Fermi-Dirac: width=0.1000 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 4e-08 eV^2 Maximum number of iterations: 333 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 4 k-points: 2 x 2 x 1 Monkhorst-Pack grid 2 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.25000000 -0.25000000 0.00000000 2/4 1: 0.25000000 0.25000000 0.00000000 2/4 Wave functions: LCAO Diagonalizer: BLACS / ScaLAPACK, 2 x 2 grid with 64 x 64 blocksize Atomic Correction: sparse using scipy Datatype: complex Eigensolver LCAO using direct dense diagonalizer Densities: Coarse grid: 156*156*104 grid Fine grid: 312*312*208 grid Total Charge: 0.000000 Density mixing: Method: separate Backend: pulay Linear mixing parameter: 0.05 Mixing with 5 old densities Damping of long wave oscillations: 50 Hamiltonian: XC and Coulomb potentials evaluated on a 312*312*208 grid Using the LDA Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 8*3+1=25 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1, 2]; FST axes: []. Memory estimate: Process memory now: 313.37 MiB Calculator: 673.83 MiB Density: 230.16 MiB Arrays: 77.24 MiB Localized functions: 56.37 MiB Mixer: 96.55 MiB Hamiltonian: 52.62 MiB Arrays: 48.27 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 4.35 MiB Wavefunctions: 391.05 MiB C [qnM]: 48.32 MiB S, T [2 x qmm]: 92.82 MiB P [aqMi]: 18.68 MiB BasisFunctions: 231.23 MiB Eigensolver: 0.00 MiB Total number of cores used: 8 Parallelization over k-points: 2 Domain decomposition: 1 x 2 x 1 2 x 2 x 2 (fine grid) Parallelization over states: 2 Number of atoms: 868 Number of atomic orbitals: 3472 Number of bands in calculation: 1823 Bands to converge: occupied states only Number of valence electrons: 3472 ... initialized Initializing position-dependent things. Density initialized from atomic densities C C C C C C C C C C C C C C C C C C C C C C C C C C CC C C C C C C C C C C C C C C C C C C CC CC C C C C C C C C C C C C C C C C C C C C C CC C C C C C C C C C C C CC C CC C C C C C C C C C C CC C C C C C C C C C C C C CC C CC C C C C C C C C C CC C C C C C C CC C CC C C C C C C C C C C C C C C C C CC CC CC CC CC C CC C C C C C C C C CCC C C C C C C CC C CC C CC C CC CC CC CC CC CC CC CC C CCC C CCC C C CC CCC CCC CC C C C C C C CC CCC C C C C C CC CCC CCC CC C CC C CC C C C C C C C C C C C C C C C C CC CC CC CC C C C C C C C C CC C CC C CC C CC C C C C C C CCC C CC CC C CCC C CCC C CCC CCC CCC CCC CCC CCC CCC CC C CC C C C C CC C CC C CC C CC CC CC CC CC CC C CC C CC C C C C C C CCC CCC C C C C CC CC C CC CC CC CC C C C C C C C C C C C C C C C C CC C CC C CC C C C CC CCC CC CC CC CC C CC C CC C CC CC CC C C CC C C C C C C C C C C C C C CC C CC CC C C C C C C C C C C C C C C C C C CC C CC C CC CC C CC C CC C CC C C C C C C C C CC CC CC C C CC C CC C CC C CC C CC C CC C C C C C CC C CC C CC CC CC CC CC CC CC CC C CC C CC CC CC CC C C CC C CC C CC C CC CC CC C C CCC C C C C C C C CC C CC CC CC CC C CCC C CCC C CC C CCC C C C C C C C C C C C C C C C C CCCC CC C CC C C CC C CC C CC C CC C CC C CC C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C Positions: 0 C 0.000000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000) 1 C 0.000000 1.420282 0.000000 ( 0.0000, 0.0000, 0.0000) 2 C 1.230000 2.130422 0.000000 ( 0.0000, 0.0000, 0.0000) 3 C 1.230000 3.550704 0.000000 ( 0.0000, 0.0000, 0.0000) 4 C 1.230000 -2.130422 0.000000 ( 0.0000, 0.0000, 0.0000) 5 C 1.230000 -0.710141 0.000000 ( 0.0000, 0.0000, 0.0000) 6 C 2.460000 4.260845 0.000000 ( 0.0000, 0.0000, 0.0000) 7 C 2.460000 5.681127 0.000000 ( 0.0000, 0.0000, 0.0000) 8 C 2.460000 -4.260845 0.000000 ( 0.0000, 0.0000, 0.0000) 9 C 2.460000 -2.840563 0.000000 ( 0.0000, 0.0000, 0.0000) 10 C 3.690000 6.391267 0.000000 ( 0.0000, 0.0000, 0.0000) 11 C 3.690000 7.811549 0.000000 ( 0.0000, 0.0000, 0.0000) 12 C 3.690000 -6.391267 0.000000 ( 0.0000, 0.0000, 0.0000) 13 C 3.690000 -4.970986 0.000000 ( 0.0000, 0.0000, 0.0000) 14 C 4.920000 8.521690 0.000000 ( 0.0000, 0.0000, 0.0000) 15 C 4.920000 9.941972 0.000000 ( 0.0000, 0.0000, 0.0000) 16 C 4.920000 -8.521690 0.000000 ( 0.0000, 0.0000, 0.0000) 17 C 4.920000 -7.101408 0.000000 ( 0.0000, 0.0000, 0.0000) 18 C 6.150000 10.652112 0.000000 ( 0.0000, 0.0000, 0.0000) 19 C 6.150000 12.072394 0.000000 ( 0.0000, 0.0000, 0.0000) 20 C 6.150000 -10.652112 0.000000 ( 0.0000, 0.0000, 0.0000) 21 C 6.150000 -9.231831 0.000000 ( 0.0000, 0.0000, 0.0000) 22 C 7.380000 12.782535 0.000000 ( 0.0000, 0.0000, 0.0000) 23 C 7.380000 14.202817 0.000000 ( 0.0000, 0.0000, 0.0000) 24 C 7.380000 -12.782535 0.000000 ( 0.0000, 0.0000, 0.0000) 25 C 7.380000 -11.362253 0.000000 ( 0.0000, 0.0000, 0.0000) 26 C 8.610000 14.912957 0.000000 ( 0.0000, 0.0000, 0.0000) 27 C 8.610000 16.333239 0.000000 ( 0.0000, 0.0000, 0.0000) 28 C 8.610000 -14.912957 0.000000 ( 0.0000, 0.0000, 0.0000) 29 C 8.610000 -13.492676 0.000000 ( 0.0000, 0.0000, 0.0000) 30 C 9.840000 17.043380 0.000000 ( 0.0000, 0.0000, 0.0000) 31 C 9.840000 18.463662 0.000000 ( 0.0000, 0.0000, 0.0000) 32 C 9.840000 -17.043380 0.000000 ( 0.0000, 0.0000, 0.0000) 33 C 9.840000 -15.623098 0.000000 ( 0.0000, 0.0000, 0.0000) 34 C 2.460000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000) 35 C 2.460000 1.420282 0.000000 ( 0.0000, 0.0000, 0.0000) 36 C 3.690000 2.130422 0.000000 ( 0.0000, 0.0000, 0.0000) 37 C 3.690000 3.550704 0.000000 ( 0.0000, 0.0000, 0.0000) 38 C 3.690000 -2.130422 0.000000 ( 0.0000, 0.0000, 0.0000) 39 C 3.690000 -0.710141 0.000000 ( 0.0000, 0.0000, 0.0000) 40 C 4.920000 4.260845 0.000000 ( 0.0000, 0.0000, 0.0000) 41 C 4.920000 5.681127 0.000000 ( 0.0000, 0.0000, 0.0000) 42 C 4.920000 -4.260845 0.000000 ( 0.0000, 0.0000, 0.0000) 43 C 4.920000 -2.840563 0.000000 ( 0.0000, 0.0000, 0.0000) 44 C 6.150000 6.391267 0.000000 ( 0.0000, 0.0000, 0.0000) 45 C 6.150000 7.811549 0.000000 ( 0.0000, 0.0000, 0.0000) 46 C 6.150000 -6.391267 0.000000 ( 0.0000, 0.0000, 0.0000) 47 C 6.150000 -4.970986 0.000000 ( 0.0000, 0.0000, 0.0000) 48 C 7.380000 8.521690 0.000000 ( 0.0000, 0.0000, 0.0000) 49 C 7.380000 9.941972 0.000000 ( 0.0000, 0.0000, 0.0000) 50 C 7.380000 -8.521690 0.000000 ( 0.0000, 0.0000, 0.0000) 51 C 7.380000 -7.101408 0.000000 ( 0.0000, 0.0000, 0.0000) 52 C 8.610000 10.652112 0.000000 ( 0.0000, 0.0000, 0.0000) 53 C 8.610000 12.072394 0.000000 ( 0.0000, 0.0000, 0.0000) 54 C 8.610000 -10.652112 0.000000 ( 0.0000, 0.0000, 0.0000) 55 C 8.610000 -9.231831 0.000000 ( 0.0000, 0.0000, 0.0000) 56 C 9.840000 12.782535 0.000000 ( 0.0000, 0.0000, 0.0000) 57 C 9.840000 14.202817 0.000000 ( 0.0000, 0.0000, 0.0000) 58 C 9.840000 -12.782535 0.000000 ( 0.0000, 0.0000, 0.0000) 59 C 9.840000 -11.362253 0.000000 ( 0.0000, 0.0000, 0.0000) 60 C 11.070000 14.912957 0.000000 ( 0.0000, 0.0000, 0.0000) 61 C 11.070000 16.333239 0.000000 ( 0.0000, 0.0000, 0.0000) 62 C 11.070000 -14.912957 0.000000 ( 0.0000, 0.0000, 0.0000) 63 C 11.070000 -13.492676 0.000000 ( 0.0000, 0.0000, 0.0000) 64 C 12.300000 17.043380 0.000000 ( 0.0000, 0.0000, 0.0000) 65 C 12.300000 18.463662 0.000000 ( 0.0000, 0.0000, 0.0000) 66 C 12.300000 -17.043380 0.000000 ( 0.0000, 0.0000, 0.0000) 67 C 12.300000 -15.623098 0.000000 ( 0.0000, 0.0000, 0.0000) 68 C 4.920000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000) 69 C 4.920000 1.420282 0.000000 ( 0.0000, 0.0000, 0.0000) 70 C 6.150000 2.130422 0.000000 ( 0.0000, 0.0000, 0.0000) 71 C 6.150000 3.550704 0.000000 ( 0.0000, 0.0000, 0.0000) 72 C 6.150000 -2.130422 0.000000 ( 0.0000, 0.0000, 0.0000) 73 C 6.150000 -0.710141 0.000000 ( 0.0000, 0.0000, 0.0000) 74 C 7.380000 4.260845 0.000000 ( 0.0000, 0.0000, 0.0000) 75 C 7.380000 5.681127 0.000000 ( 0.0000, 0.0000, 0.0000) 76 C 7.380000 -4.260845 0.000000 ( 0.0000, 0.0000, 0.0000) 77 C 7.380000 -2.840563 0.000000 ( 0.0000, 0.0000, 0.0000) 78 C 8.610000 6.391267 0.000000 ( 0.0000, 0.0000, 0.0000) 79 C 8.610000 7.811549 0.000000 ( 0.0000, 0.0000, 0.0000) 80 C 8.610000 -6.391267 0.000000 ( 0.0000, 0.0000, 0.0000) 81 C 8.610000 -4.970986 0.000000 ( 0.0000, 0.0000, 0.0000) 82 C 9.840000 8.521690 0.000000 ( 0.0000, 0.0000, 0.0000) 83 C 9.840000 9.941972 0.000000 ( 0.0000, 0.0000, 0.0000) 84 C 9.840000 -8.521690 0.000000 ( 0.0000, 0.0000, 0.0000) 85 C 9.840000 -7.101408 0.000000 ( 0.0000, 0.0000, 0.0000) 86 C 11.070000 10.652112 0.000000 ( 0.0000, 0.0000, 0.0000) 87 C 11.070000 12.072394 0.000000 ( 0.0000, 0.0000, 0.0000) 88 C 11.070000 -10.652112 0.000000 ( 0.0000, 0.0000, 0.0000) 89 C 11.070000 -9.231831 0.000000 ( 0.0000, 0.0000, 0.0000) 90 C 12.300000 12.782535 0.000000 ( 0.0000, 0.0000, 0.0000) 91 C 12.300000 14.202817 0.000000 ( 0.0000, 0.0000, 0.0000) 92 C 12.300000 -12.782535 0.000000 ( 0.0000, 0.0000, 0.0000) 93 C 12.300000 -11.362253 0.000000 ( 0.0000, 0.0000, 0.0000) 94 C 13.530000 14.912957 0.000000 ( 0.0000, 0.0000, 0.0000) 95 C 13.530000 16.333239 0.000000 ( 0.0000, 0.0000, 0.0000) 96 C 13.530000 -14.912957 0.000000 ( 0.0000, 0.0000, 0.0000) 97 C 13.530000 -13.492676 0.000000 ( 0.0000, 0.0000, 0.0000) 98 C 14.760000 17.043380 0.000000 ( 0.0000, 0.0000, 0.0000) 99 C 14.760000 18.463662 0.000000 ( 0.0000, 0.0000, 0.0000) 100 C 14.760000 -17.043380 0.000000 ( 0.0000, 0.0000, 0.0000) 101 C 14.760000 -15.623098 0.000000 ( 0.0000, 0.0000, 0.0000) 102 C 7.380000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000) 103 C 7.380000 1.420282 0.000000 ( 0.0000, 0.0000, 0.0000) 104 C 8.610000 2.130422 0.000000 ( 0.0000, 0.0000, 0.0000) 105 C 8.610000 3.550704 0.000000 ( 0.0000, 0.0000, 0.0000) 106 C 8.610000 -2.130422 0.000000 ( 0.0000, 0.0000, 0.0000) 107 C 8.610000 -0.710141 0.000000 ( 0.0000, 0.0000, 0.0000) 108 C 9.840000 4.260845 0.000000 ( 0.0000, 0.0000, 0.0000) 109 C 9.840000 5.681127 0.000000 ( 0.0000, 0.0000, 0.0000) 110 C 9.840000 -4.260845 0.000000 ( 0.0000, 0.0000, 0.0000) 111 C 9.840000 -2.840563 0.000000 ( 0.0000, 0.0000, 0.0000) 112 C 11.070000 6.391267 0.000000 ( 0.0000, 0.0000, 0.0000) 113 C 11.070000 7.811549 0.000000 ( 0.0000, 0.0000, 0.0000) 114 C 11.070000 -6.391267 0.000000 ( 0.0000, 0.0000, 0.0000) 115 C 11.070000 -4.970986 0.000000 ( 0.0000, 0.0000, 0.0000) 116 C 12.300000 8.521690 0.000000 ( 0.0000, 0.0000, 0.0000) 117 C 12.300000 9.941972 0.000000 ( 0.0000, 0.0000, 0.0000) 118 C 12.300000 -8.521690 0.000000 ( 0.0000, 0.0000, 0.0000) 119 C 12.300000 -7.101408 0.000000 ( 0.0000, 0.0000, 0.0000) 120 C 13.530000 10.652112 0.000000 ( 0.0000, 0.0000, 0.0000) 121 C 13.530000 12.072394 0.000000 ( 0.0000, 0.0000, 0.0000) 122 C 13.530000 -10.652112 0.000000 ( 0.0000, 0.0000, 0.0000) 123 C 13.530000 -9.231831 0.000000 ( 0.0000, 0.0000, 0.0000) 124 C 14.760000 12.782535 0.000000 ( 0.0000, 0.0000, 0.0000) 125 C 14.760000 14.202817 0.000000 ( 0.0000, 0.0000, 0.0000) 126 C 14.760000 -12.782535 0.000000 ( 0.0000, 0.0000, 0.0000) 127 C 14.760000 -11.362253 0.000000 ( 0.0000, 0.0000, 0.0000) 128 C 15.990000 14.912957 0.000000 ( 0.0000, 0.0000, 0.0000) 129 C 15.990000 16.333239 0.000000 ( 0.0000, 0.0000, 0.0000) 130 C 15.990000 -14.912957 0.000000 ( 0.0000, 0.0000, 0.0000) 131 C 15.990000 -13.492676 0.000000 ( 0.0000, 0.0000, 0.0000) 132 C 17.220000 17.043380 0.000000 ( 0.0000, 0.0000, 0.0000) 133 C 17.220000 18.463662 0.000000 ( 0.0000, 0.0000, 0.0000) 134 C 17.220000 -17.043380 0.000000 ( 0.0000, 0.0000, 0.0000) 135 C 17.220000 -15.623098 0.000000 ( 0.0000, 0.0000, 0.0000) 136 C 9.840000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000) 137 C 9.840000 1.420282 0.000000 ( 0.0000, 0.0000, 0.0000) 138 C 11.070000 2.130422 0.000000 ( 0.0000, 0.0000, 0.0000) 139 C 11.070000 3.550704 0.000000 ( 0.0000, 0.0000, 0.0000) 140 C 11.070000 -2.130422 0.000000 ( 0.0000, 0.0000, 0.0000) 141 C 11.070000 -0.710141 0.000000 ( 0.0000, 0.0000, 0.0000) 142 C 12.300000 4.260845 0.000000 ( 0.0000, 0.0000, 0.0000) 143 C 12.300000 5.681127 0.000000 ( 0.0000, 0.0000, 0.0000) 144 C 12.300000 -4.260845 0.000000 ( 0.0000, 0.0000, 0.0000) 145 C 12.300000 -2.840563 0.000000 ( 0.0000, 0.0000, 0.0000) 146 C 13.530000 6.391267 0.000000 ( 0.0000, 0.0000, 0.0000) 147 C 13.530000 7.811549 0.000000 ( 0.0000, 0.0000, 0.0000) 148 C 13.530000 -6.391267 0.000000 ( 0.0000, 0.0000, 0.0000) 149 C 13.530000 -4.970986 0.000000 ( 0.0000, 0.0000, 0.0000) 150 C 14.760000 8.521690 0.000000 ( 0.0000, 0.0000, 0.0000) 151 C 14.760000 9.941972 0.000000 ( 0.0000, 0.0000, 0.0000) 152 C 14.760000 -8.521690 0.000000 ( 0.0000, 0.0000, 0.0000) 153 C 14.760000 -7.101408 0.000000 ( 0.0000, 0.0000, 0.0000) 154 C 15.990000 10.652112 0.000000 ( 0.0000, 0.0000, 0.0000) 155 C 15.990000 12.072394 0.000000 ( 0.0000, 0.0000, 0.0000) 156 C 15.990000 -10.652112 0.000000 ( 0.0000, 0.0000, 0.0000) 157 C 15.990000 -9.231831 0.000000 ( 0.0000, 0.0000, 0.0000) 158 C 17.220000 12.782535 0.000000 ( 0.0000, 0.0000, 0.0000) 159 C 17.220000 14.202817 0.000000 ( 0.0000, 0.0000, 0.0000) 160 C 17.220000 -12.782535 0.000000 ( 0.0000, 0.0000, 0.0000) 161 C 17.220000 -11.362253 0.000000 ( 0.0000, 0.0000, 0.0000) 162 C 18.450000 14.912957 0.000000 ( 0.0000, 0.0000, 0.0000) 163 C 18.450000 16.333239 0.000000 ( 0.0000, 0.0000, 0.0000) 164 C 18.450000 -14.912957 0.000000 ( 0.0000, 0.0000, 0.0000) 165 C 18.450000 -13.492676 0.000000 ( 0.0000, 0.0000, 0.0000) 166 C 19.680000 17.043380 0.000000 ( 0.0000, 0.0000, 0.0000) 167 C 19.680000 18.463662 0.000000 ( 0.0000, 0.0000, 0.0000) 168 C 19.680000 -17.043380 0.000000 ( 0.0000, 0.0000, 0.0000) 169 C 19.680000 -15.623098 0.000000 ( 0.0000, 0.0000, 0.0000) 170 C 12.300000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000) 171 C 12.300000 1.420282 0.000000 ( 0.0000, 0.0000, 0.0000) 172 C 13.530000 2.130422 0.000000 ( 0.0000, 0.0000, 0.0000) 173 C 13.530000 3.550704 0.000000 ( 0.0000, 0.0000, 0.0000) 174 C 13.530000 -2.130422 0.000000 ( 0.0000, 0.0000, 0.0000) 175 C 13.530000 -0.710141 0.000000 ( 0.0000, 0.0000, 0.0000) 176 C 14.760000 4.260845 0.000000 ( 0.0000, 0.0000, 0.0000) 177 C 14.760000 5.681127 0.000000 ( 0.0000, 0.0000, 0.0000) 178 C 14.760000 -4.260845 0.000000 ( 0.0000, 0.0000, 0.0000) 179 C 14.760000 -2.840563 0.000000 ( 0.0000, 0.0000, 0.0000) 180 C 15.990000 6.391267 0.000000 ( 0.0000, 0.0000, 0.0000) 181 C 15.990000 7.811549 0.000000 ( 0.0000, 0.0000, 0.0000) 182 C 15.990000 -6.391267 0.000000 ( 0.0000, 0.0000, 0.0000) 183 C 15.990000 -4.970986 0.000000 ( 0.0000, 0.0000, 0.0000) 184 C 17.220000 8.521690 0.000000 ( 0.0000, 0.0000, 0.0000) 185 C 17.220000 9.941972 0.000000 ( 0.0000, 0.0000, 0.0000) 186 C 17.220000 -8.521690 0.000000 ( 0.0000, 0.0000, 0.0000) 187 C 17.220000 -7.101408 0.000000 ( 0.0000, 0.0000, 0.0000) 188 C 18.450000 10.652112 0.000000 ( 0.0000, 0.0000, 0.0000) 189 C 18.450000 12.072394 0.000000 ( 0.0000, 0.0000, 0.0000) 190 C 18.450000 -10.652112 0.000000 ( 0.0000, 0.0000, 0.0000) 191 C 18.450000 -9.231831 0.000000 ( 0.0000, 0.0000, 0.0000) 192 C 19.680000 12.782535 0.000000 ( 0.0000, 0.0000, 0.0000) 193 C 19.680000 14.202817 0.000000 ( 0.0000, 0.0000, 0.0000) 194 C 19.680000 -12.782535 0.000000 ( 0.0000, 0.0000, 0.0000) 195 C 19.680000 -11.362253 0.000000 ( 0.0000, 0.0000, 0.0000) 196 C 20.910000 14.912957 0.000000 ( 0.0000, 0.0000, 0.0000) 197 C 20.910000 16.333239 0.000000 ( 0.0000, 0.0000, 0.0000) 198 C 20.910000 -14.912957 0.000000 ( 0.0000, 0.0000, 0.0000) 199 C 20.910000 -13.492676 0.000000 ( 0.0000, 0.0000, 0.0000) 200 C 22.140000 17.043380 0.000000 ( 0.0000, 0.0000, 0.0000) 201 C 22.140000 18.463662 0.000000 ( 0.0000, 0.0000, 0.0000) 202 C 22.140000 -17.043380 0.000000 ( 0.0000, 0.0000, 0.0000) 203 C 22.140000 -15.623098 0.000000 ( 0.0000, 0.0000, 0.0000) 204 C 14.760000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000) 205 C 14.760000 1.420282 0.000000 ( 0.0000, 0.0000, 0.0000) 206 C 15.990000 2.130422 0.000000 ( 0.0000, 0.0000, 0.0000) 207 C 15.990000 3.550704 0.000000 ( 0.0000, 0.0000, 0.0000) 208 C 15.990000 -2.130422 0.000000 ( 0.0000, 0.0000, 0.0000) 209 C 15.990000 -0.710141 0.000000 ( 0.0000, 0.0000, 0.0000) 210 C 17.220000 4.260845 0.000000 ( 0.0000, 0.0000, 0.0000) 211 C 17.220000 5.681127 0.000000 ( 0.0000, 0.0000, 0.0000) 212 C 17.220000 -4.260845 0.000000 ( 0.0000, 0.0000, 0.0000) 213 C 17.220000 -2.840563 0.000000 ( 0.0000, 0.0000, 0.0000) 214 C 18.450000 6.391267 0.000000 ( 0.0000, 0.0000, 0.0000) 215 C 18.450000 7.811549 0.000000 ( 0.0000, 0.0000, 0.0000) 216 C 18.450000 -6.391267 0.000000 ( 0.0000, 0.0000, 0.0000) 217 C 18.450000 -4.970986 0.000000 ( 0.0000, 0.0000, 0.0000) 218 C 19.680000 8.521690 0.000000 ( 0.0000, 0.0000, 0.0000) 219 C 19.680000 9.941972 0.000000 ( 0.0000, 0.0000, 0.0000) 220 C 19.680000 -8.521690 0.000000 ( 0.0000, 0.0000, 0.0000) 221 C 19.680000 -7.101408 0.000000 ( 0.0000, 0.0000, 0.0000) 222 C 20.910000 10.652112 0.000000 ( 0.0000, 0.0000, 0.0000) 223 C 20.910000 12.072394 0.000000 ( 0.0000, 0.0000, 0.0000) 224 C 20.910000 -10.652112 0.000000 ( 0.0000, 0.0000, 0.0000) 225 C 20.910000 -9.231831 0.000000 ( 0.0000, 0.0000, 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456 C 5.220415 13.878835 3.350000 ( 0.0000, 0.0000, 0.0000) 457 C 5.124055 15.295844 3.350000 ( 0.0000, 0.0000, 0.0000) 458 C 6.954885 -11.627329 3.350000 ( 0.0000, 0.0000, 0.0000) 459 C 6.858525 -10.210320 3.350000 ( 0.0000, 0.0000, 0.0000) 460 C 6.303041 16.087799 3.350000 ( 0.0000, 0.0000, 0.0000) 461 C 6.206682 17.504808 3.350000 ( 0.0000, 0.0000, 0.0000) 462 C 8.326590 -13.669393 3.350000 ( 0.0000, 0.0000, 0.0000) 463 C 8.230230 -12.252384 3.350000 ( 0.0000, 0.0000, 0.0000) 464 C 7.385668 18.296762 3.350000 ( 0.0000, 0.0000, 0.0000) 465 C 7.289309 19.713771 3.350000 ( 0.0000, 0.0000, 0.0000) 466 C 9.698295 -15.711457 3.350000 ( 0.0000, 0.0000, 0.0000) 467 C 9.601935 -14.294448 3.350000 ( 0.0000, 0.0000, 0.0000) 468 C 1.178986 0.791954 3.350000 ( 0.0000, 0.0000, 0.0000) 469 C 1.082627 2.208963 3.350000 ( 0.0000, 0.0000, 0.0000) 470 C 2.261613 3.000918 3.350000 ( 0.0000, 0.0000, 0.0000) 471 C 2.165253 4.417927 3.350000 ( 0.0000, 0.0000, 0.0000) 472 C 2.550691 -1.250110 3.350000 ( 0.0000, 0.0000, 0.0000) 473 C 2.454332 0.166899 3.350000 ( 0.0000, 0.0000, 0.0000) 474 C 3.344240 5.209881 3.350000 ( 0.0000, 0.0000, 0.0000) 475 C 3.247880 6.626890 3.350000 ( 0.0000, 0.0000, 0.0000) 476 C 3.922396 -3.292174 3.350000 ( 0.0000, 0.0000, 0.0000) 477 C 3.826037 -1.875164 3.350000 ( 0.0000, 0.0000, 0.0000) 478 C 4.426866 7.418845 3.350000 ( 0.0000, 0.0000, 0.0000) 479 C 4.330507 8.835854 3.350000 ( 0.0000, 0.0000, 0.0000) 480 C 5.294101 -5.334238 3.350000 ( 0.0000, 0.0000, 0.0000) 481 C 5.197742 -3.917228 3.350000 ( 0.0000, 0.0000, 0.0000) 482 C 5.509493 9.627808 3.350000 ( 0.0000, 0.0000, 0.0000) 483 C 5.413134 11.044817 3.350000 ( 0.0000, 0.0000, 0.0000) 484 C 6.665806 -7.376302 3.350000 ( 0.0000, 0.0000, 0.0000) 485 C 6.569447 -5.959292 3.350000 ( 0.0000, 0.0000, 0.0000) 486 C 6.592120 11.836771 3.350000 ( 0.0000, 0.0000, 0.0000) 487 C 6.495760 13.253780 3.350000 ( 0.0000, 0.0000, 0.0000) 488 C 8.037512 -9.418365 3.350000 ( 0.0000, 0.0000, 0.0000) 489 C 7.941152 -8.001356 3.350000 ( 0.0000, 0.0000, 0.0000) 490 C 7.674747 14.045735 3.350000 ( 0.0000, 0.0000, 0.0000) 491 C 7.578387 15.462744 3.350000 ( 0.0000, 0.0000, 0.0000) 492 C 9.409217 -11.460429 3.350000 ( 0.0000, 0.0000, 0.0000) 493 C 9.312857 -10.043420 3.350000 ( 0.0000, 0.0000, 0.0000) 494 C 8.757373 16.254698 3.350000 ( 0.0000, 0.0000, 0.0000) 495 C 8.661014 17.671707 3.350000 ( 0.0000, 0.0000, 0.0000) 496 C 10.780922 -13.502493 3.350000 ( 0.0000, 0.0000, 0.0000) 497 C 10.684562 -12.085484 3.350000 ( 0.0000, 0.0000, 0.0000) 498 C 9.840000 18.463662 3.350000 ( 0.0000, 0.0000, 0.0000) 499 C 9.743641 19.880671 3.350000 ( 0.0000, 0.0000, 0.0000) 500 C 12.152627 -15.544557 3.350000 ( 0.0000, 0.0000, 0.0000) 501 C 12.056267 -14.127548 3.350000 ( 0.0000, 0.0000, 0.0000) 502 C 3.633318 0.958854 3.350000 ( 0.0000, 0.0000, 0.0000) 503 C 3.536959 2.375863 3.350000 ( 0.0000, 0.0000, 0.0000) 504 C 4.715945 3.167817 3.350000 ( 0.0000, 0.0000, 0.0000) 505 C 4.619585 4.584826 3.350000 ( 0.0000, 0.0000, 0.0000) 506 C 5.005023 -1.083210 3.350000 ( 0.0000, 0.0000, 0.0000) 507 C 4.908664 0.333799 3.350000 ( 0.0000, 0.0000, 0.0000) 508 C 5.798571 5.376781 3.350000 ( 0.0000, 0.0000, 0.0000) 509 C 5.702212 6.793790 3.350000 ( 0.0000, 0.0000, 0.0000) 510 C 6.376728 -3.125274 3.350000 ( 0.0000, 0.0000, 0.0000) 511 C 6.280369 -1.708265 3.350000 ( 0.0000, 0.0000, 0.0000) 512 C 6.881198 7.585744 3.350000 ( 0.0000, 0.0000, 0.0000) 513 C 6.784839 9.002753 3.350000 ( 0.0000, 0.0000, 0.0000) 514 C 7.748433 -5.167338 3.350000 ( 0.0000, 0.0000, 0.0000) 515 C 7.652074 -3.750329 3.350000 ( 0.0000, 0.0000, 0.0000) 516 C 7.963825 9.794707 3.350000 ( 0.0000, 0.0000, 0.0000) 517 C 7.867465 11.211717 3.350000 ( 0.0000, 0.0000, 0.0000) 518 C 9.120138 -7.209402 3.350000 ( 0.0000, 0.0000, 0.0000) 519 C 9.023779 -5.792393 3.350000 ( 0.0000, 0.0000, 0.0000) 520 C 9.046452 12.003671 3.350000 ( 0.0000, 0.0000, 0.0000) 521 C 8.950092 13.420680 3.350000 ( 0.0000, 0.0000, 0.0000) 522 C 10.491843 -9.251466 3.350000 ( 0.0000, 0.0000, 0.0000) 523 C 10.395484 -7.834457 3.350000 ( 0.0000, 0.0000, 0.0000) 524 C 10.129078 14.212634 3.350000 ( 0.0000, 0.0000, 0.0000) 525 C 10.032719 15.629643 3.350000 ( 0.0000, 0.0000, 0.0000) 526 C 11.863548 -11.293530 3.350000 ( 0.0000, 0.0000, 0.0000) 527 C 11.767189 -9.876521 3.350000 ( 0.0000, 0.0000, 0.0000) 528 C 11.211705 16.421598 3.350000 ( 0.0000, 0.0000, 0.0000) 529 C 11.115346 17.838607 3.350000 ( 0.0000, 0.0000, 0.0000) 530 C 13.235253 -13.335594 3.350000 ( 0.0000, 0.0000, 0.0000) 531 C 13.138894 -11.918585 3.350000 ( 0.0000, 0.0000, 0.0000) 532 C 12.294332 18.630561 3.350000 ( 0.0000, 0.0000, 0.0000) 533 C 12.197972 20.047570 3.350000 ( 0.0000, 0.0000, 0.0000) 534 C 14.606959 -15.377658 3.350000 ( 0.0000, 0.0000, 0.0000) 535 C 14.510599 -13.960649 3.350000 ( 0.0000, 0.0000, 0.0000) 536 C 6.087650 1.125753 3.350000 ( 0.0000, 0.0000, 0.0000) 537 C 5.991290 2.542762 3.350000 ( 0.0000, 0.0000, 0.0000) 538 C 7.170276 3.334717 3.350000 ( 0.0000, 0.0000, 0.0000) 539 C 7.073917 4.751726 3.350000 ( 0.0000, 0.0000, 0.0000) 540 C 7.459355 -0.916311 3.350000 ( 0.0000, 0.0000, 0.0000) 541 C 7.362995 0.500698 3.350000 ( 0.0000, 0.0000, 0.0000) 542 C 8.252903 5.543680 3.350000 ( 0.0000, 0.0000, 0.0000) 543 C 8.156544 6.960689 3.350000 ( 0.0000, 0.0000, 0.0000) 544 C 8.831060 -2.958375 3.350000 ( 0.0000, 0.0000, 0.0000) 545 C 8.734700 -1.541366 3.350000 ( 0.0000, 0.0000, 0.0000) 546 C 9.335530 7.752643 3.350000 ( 0.0000, 0.0000, 0.0000) 547 C 9.239171 9.169653 3.350000 ( 0.0000, 0.0000, 0.0000) 548 C 10.202765 -5.000439 3.350000 ( 0.0000, 0.0000, 0.0000) 549 C 10.106406 -3.583430 3.350000 ( 0.0000, 0.0000, 0.0000) 550 C 10.418157 9.961607 3.350000 ( 0.0000, 0.0000, 0.0000) 551 C 10.321797 11.378616 3.350000 ( 0.0000, 0.0000, 0.0000) 552 C 11.574470 -7.042503 3.350000 ( 0.0000, 0.0000, 0.0000) 553 C 11.478111 -5.625493 3.350000 ( 0.0000, 0.0000, 0.0000) 554 C 11.500783 12.170570 3.350000 ( 0.0000, 0.0000, 0.0000) 555 C 11.404424 13.587579 3.350000 ( 0.0000, 0.0000, 0.0000) 556 C 12.946175 -9.084567 3.350000 ( 0.0000, 0.0000, 0.0000) 557 C 12.849816 -7.667557 3.350000 ( 0.0000, 0.0000, 0.0000) 558 C 12.583410 14.379534 3.350000 ( 0.0000, 0.0000, 0.0000) 559 C 12.487051 15.796543 3.350000 ( 0.0000, 0.0000, 0.0000) 560 C 14.317880 -11.126631 3.350000 ( 0.0000, 0.0000, 0.0000) 561 C 14.221521 -9.709621 3.350000 ( 0.0000, 0.0000, 0.0000) 562 C 13.666037 16.588497 3.350000 ( 0.0000, 0.0000, 0.0000) 563 C 13.569677 18.005506 3.350000 ( 0.0000, 0.0000, 0.0000) 564 C 15.689585 -13.168694 3.350000 ( 0.0000, 0.0000, 0.0000) 565 C 15.593226 -11.751685 3.350000 ( 0.0000, 0.0000, 0.0000) 566 C 14.748664 18.797461 3.350000 ( 0.0000, 0.0000, 0.0000) 567 C 14.652304 20.214470 3.350000 ( 0.0000, 0.0000, 0.0000) 568 C 17.061290 -15.210758 3.350000 ( 0.0000, 0.0000, 0.0000) 569 C 16.964931 -13.793749 3.350000 ( 0.0000, 0.0000, 0.0000) 570 C 8.541982 1.292653 3.350000 ( 0.0000, 0.0000, 0.0000) 571 C 8.445622 2.709662 3.350000 ( 0.0000, 0.0000, 0.0000) 572 C 9.624608 3.501616 3.350000 ( 0.0000, 0.0000, 0.0000) 573 C 9.528249 4.918625 3.350000 ( 0.0000, 0.0000, 0.0000) 574 C 9.913687 -0.749411 3.350000 ( 0.0000, 0.0000, 0.0000) 575 C 9.817327 0.667598 3.350000 ( 0.0000, 0.0000, 0.0000) 576 C 10.707235 5.710579 3.350000 ( 0.0000, 0.0000, 0.0000) 577 C 10.610876 7.127589 3.350000 ( 0.0000, 0.0000, 0.0000) 578 C 11.285392 -2.791475 3.350000 ( 0.0000, 0.0000, 0.0000) 579 C 11.189032 -1.374466 3.350000 ( 0.0000, 0.0000, 0.0000) 580 C 11.789862 7.919543 3.350000 ( 0.0000, 0.0000, 0.0000) 581 C 11.693502 9.336552 3.350000 ( 0.0000, 0.0000, 0.0000) 582 C 12.657097 -4.833539 3.350000 ( 0.0000, 0.0000, 0.0000) 583 C 12.560737 -3.416530 3.350000 ( 0.0000, 0.0000, 0.0000) 584 C 12.872488 10.128506 3.350000 ( 0.0000, 0.0000, 0.0000) 585 C 12.776129 11.545515 3.350000 ( 0.0000, 0.0000, 0.0000) 586 C 14.028802 -6.875603 3.350000 ( 0.0000, 0.0000, 0.0000) 587 C 13.932442 -5.458594 3.350000 ( 0.0000, 0.0000, 0.0000) 588 C 13.955115 12.337470 3.350000 ( 0.0000, 0.0000, 0.0000) 589 C 13.858756 13.754479 3.350000 ( 0.0000, 0.0000, 0.0000) 590 C 15.400507 -8.917667 3.350000 ( 0.0000, 0.0000, 0.0000) 591 C 15.304147 -7.500658 3.350000 ( 0.0000, 0.0000, 0.0000) 592 C 15.037742 14.546433 3.350000 ( 0.0000, 0.0000, 0.0000) 593 C 14.941382 15.963442 3.350000 ( 0.0000, 0.0000, 0.0000) 594 C 16.772212 -10.959731 3.350000 ( 0.0000, 0.0000, 0.0000) 595 C 16.675853 -9.542722 3.350000 ( 0.0000, 0.0000, 0.0000) 596 C 16.120369 16.755397 3.350000 ( 0.0000, 0.0000, 0.0000) 597 C 16.024009 18.172406 3.350000 ( 0.0000, 0.0000, 0.0000) 598 C 18.143917 -13.001795 3.350000 ( 0.0000, 0.0000, 0.0000) 599 C 18.047558 -11.584786 3.350000 ( 0.0000, 0.0000, 0.0000) 600 C 17.202995 18.964360 3.350000 ( 0.0000, 0.0000, 0.0000) 601 C 17.106636 20.381369 3.350000 ( 0.0000, 0.0000, 0.0000) 602 C 19.515622 -15.043859 3.350000 ( 0.0000, 0.0000, 0.0000) 603 C 19.419263 -13.626850 3.350000 ( 0.0000, 0.0000, 0.0000) 604 C 10.996313 1.459552 3.350000 ( 0.0000, 0.0000, 0.0000) 605 C 10.899954 2.876561 3.350000 ( 0.0000, 0.0000, 0.0000) 606 C 12.078940 3.668516 3.350000 ( 0.0000, 0.0000, 0.0000) 607 C 11.982581 5.085525 3.350000 ( 0.0000, 0.0000, 0.0000) 608 C 12.368018 -0.582512 3.350000 ( 0.0000, 0.0000, 0.0000) 609 C 12.271659 0.834497 3.350000 ( 0.0000, 0.0000, 0.0000) 610 C 13.161567 5.877479 3.350000 ( 0.0000, 0.0000, 0.0000) 611 C 13.065207 7.294488 3.350000 ( 0.0000, 0.0000, 0.0000) 612 C 13.739724 -2.624576 3.350000 ( 0.0000, 0.0000, 0.0000) 613 C 13.643364 -1.207567 3.350000 ( 0.0000, 0.0000, 0.0000) 614 C 14.244194 8.086442 3.350000 ( 0.0000, 0.0000, 0.0000) 615 C 14.147834 9.503451 3.350000 ( 0.0000, 0.0000, 0.0000) 616 C 15.111429 -4.666640 3.350000 ( 0.0000, 0.0000, 0.0000) 617 C 15.015069 -3.249631 3.350000 ( 0.0000, 0.0000, 0.0000) 618 C 15.326820 10.295406 3.350000 ( 0.0000, 0.0000, 0.0000) 619 C 15.230461 11.712415 3.350000 ( 0.0000, 0.0000, 0.0000) 620 C 16.483134 -6.708704 3.350000 ( 0.0000, 0.0000, 0.0000) 621 C 16.386774 -5.291695 3.350000 ( 0.0000, 0.0000, 0.0000) 622 C 16.409447 12.504369 3.350000 ( 0.0000, 0.0000, 0.0000) 623 C 16.313088 13.921378 3.350000 ( 0.0000, 0.0000, 0.0000) 624 C 17.854839 -8.750768 3.350000 ( 0.0000, 0.0000, 0.0000) 625 C 17.758479 -7.333759 3.350000 ( 0.0000, 0.0000, 0.0000) 626 C 17.492074 14.713333 3.350000 ( 0.0000, 0.0000, 0.0000) 627 C 17.395714 16.130342 3.350000 ( 0.0000, 0.0000, 0.0000) 628 C 19.226544 -10.792832 3.350000 ( 0.0000, 0.0000, 0.0000) 629 C 19.130184 -9.375822 3.350000 ( 0.0000, 0.0000, 0.0000) 630 C 18.574700 16.922296 3.350000 ( 0.0000, 0.0000, 0.0000) 631 C 18.478341 18.339305 3.350000 ( 0.0000, 0.0000, 0.0000) 632 C 20.598249 -12.834896 3.350000 ( 0.0000, 0.0000, 0.0000) 633 C 20.501889 -11.417886 3.350000 ( 0.0000, 0.0000, 0.0000) 634 C 19.657327 19.131259 3.350000 ( 0.0000, 0.0000, 0.0000) 635 C 19.560968 20.548269 3.350000 ( 0.0000, 0.0000, 0.0000) 636 C 21.969954 -14.876960 3.350000 ( 0.0000, 0.0000, 0.0000) 637 C 21.873594 -13.459950 3.350000 ( 0.0000, 0.0000, 0.0000) 638 C 13.450645 1.626452 3.350000 ( 0.0000, 0.0000, 0.0000) 639 C 13.354286 3.043461 3.350000 ( 0.0000, 0.0000, 0.0000) 640 C 14.533272 3.835415 3.350000 ( 0.0000, 0.0000, 0.0000) 641 C 14.436912 5.252424 3.350000 ( 0.0000, 0.0000, 0.0000) 642 C 14.822350 -0.415612 3.350000 ( 0.0000, 0.0000, 0.0000) 643 C 14.725991 1.001397 3.350000 ( 0.0000, 0.0000, 0.0000) 644 C 15.615899 6.044378 3.350000 ( 0.0000, 0.0000, 0.0000) 645 C 15.519539 7.461388 3.350000 ( 0.0000, 0.0000, 0.0000) 646 C 16.194055 -2.457676 3.350000 ( 0.0000, 0.0000, 0.0000) 647 C 16.097696 -1.040667 3.350000 ( 0.0000, 0.0000, 0.0000) 648 C 16.698525 8.253342 3.350000 ( 0.0000, 0.0000, 0.0000) 649 C 16.602166 9.670351 3.350000 ( 0.0000, 0.0000, 0.0000) 650 C 17.565760 -4.499740 3.350000 ( 0.0000, 0.0000, 0.0000) 651 C 17.469401 -3.082731 3.350000 ( 0.0000, 0.0000, 0.0000) 652 C 17.781152 10.462305 3.350000 ( 0.0000, 0.0000, 0.0000) 653 C 17.684793 11.879314 3.350000 ( 0.0000, 0.0000, 0.0000) 654 C 18.937465 -6.541804 3.350000 ( 0.0000, 0.0000, 0.0000) 655 C 18.841106 -5.124795 3.350000 ( 0.0000, 0.0000, 0.0000) 656 C 18.863779 12.671269 3.350000 ( 0.0000, 0.0000, 0.0000) 657 C 18.767419 14.088278 3.350000 ( 0.0000, 0.0000, 0.0000) 658 C 20.309171 -8.583868 3.350000 ( 0.0000, 0.0000, 0.0000) 659 C 20.212811 -7.166859 3.350000 ( 0.0000, 0.0000, 0.0000) 660 C 19.946406 14.880232 3.350000 ( 0.0000, 0.0000, 0.0000) 661 C 19.850046 16.297241 3.350000 ( 0.0000, 0.0000, 0.0000) 662 C 21.680876 -10.625932 3.350000 ( 0.0000, 0.0000, 0.0000) 663 C 21.584516 -9.208923 3.350000 ( 0.0000, 0.0000, 0.0000) 664 C 21.029032 17.089195 3.350000 ( 0.0000, 0.0000, 0.0000) 665 C 20.932673 18.506205 3.350000 ( 0.0000, 0.0000, 0.0000) 666 C 23.052581 -12.667996 3.350000 ( 0.0000, 0.0000, 0.0000) 667 C 22.956221 -11.250987 3.350000 ( 0.0000, 0.0000, 0.0000) 668 C 22.111659 19.298159 3.350000 ( 0.0000, 0.0000, 0.0000) 669 C 22.015300 20.715168 3.350000 ( 0.0000, 0.0000, 0.0000) 670 C 24.424286 -14.710060 3.350000 ( 0.0000, 0.0000, 0.0000) 671 C 24.327926 -13.293051 3.350000 ( 0.0000, 0.0000, 0.0000) 672 C 15.904977 1.793351 3.350000 ( 0.0000, 0.0000, 0.0000) 673 C 15.808618 3.210360 3.350000 ( 0.0000, 0.0000, 0.0000) 674 C 16.987604 4.002314 3.350000 ( 0.0000, 0.0000, 0.0000) 675 C 16.891244 5.419324 3.350000 ( 0.0000, 0.0000, 0.0000) 676 C 17.276682 -0.248713 3.350000 ( 0.0000, 0.0000, 0.0000) 677 C 17.180323 1.168296 3.350000 ( 0.0000, 0.0000, 0.0000) 678 C 18.070230 6.211278 3.350000 ( 0.0000, 0.0000, 0.0000) 679 C 17.973871 7.628287 3.350000 ( 0.0000, 0.0000, 0.0000) 680 C 18.648387 -2.290777 3.350000 ( 0.0000, 0.0000, 0.0000) 681 C 18.552028 -0.873768 3.350000 ( 0.0000, 0.0000, 0.0000) 682 C 19.152857 8.420241 3.350000 ( 0.0000, 0.0000, 0.0000) 683 C 19.056498 9.837250 3.350000 ( 0.0000, 0.0000, 0.0000) 684 C 20.020092 -4.332841 3.350000 ( 0.0000, 0.0000, 0.0000) 685 C 19.923733 -2.915832 3.350000 ( 0.0000, 0.0000, 0.0000) 686 C 20.235484 10.629205 3.350000 ( 0.0000, 0.0000, 0.0000) 687 C 20.139124 12.046214 3.350000 ( 0.0000, 0.0000, 0.0000) 688 C 21.391797 -6.374905 3.350000 ( 0.0000, 0.0000, 0.0000) 689 C 21.295438 -4.957896 3.350000 ( 0.0000, 0.0000, 0.0000) 690 C 21.318111 12.838168 3.350000 ( 0.0000, 0.0000, 0.0000) 691 C 21.221751 14.255177 3.350000 ( 0.0000, 0.0000, 0.0000) 692 C 22.763502 -8.416969 3.350000 ( 0.0000, 0.0000, 0.0000) 693 C 22.667143 -6.999960 3.350000 ( 0.0000, 0.0000, 0.0000) 694 C 22.400737 15.047132 3.350000 ( 0.0000, 0.0000, 0.0000) 695 C 22.304378 16.464141 3.350000 ( 0.0000, 0.0000, 0.0000) 696 C 24.135207 -10.459033 3.350000 ( 0.0000, 0.0000, 0.0000) 697 C 24.038848 -9.042024 3.350000 ( 0.0000, 0.0000, 0.0000) 698 C 23.483364 17.256095 3.350000 ( 0.0000, 0.0000, 0.0000) 699 C 23.387005 18.673104 3.350000 ( 0.0000, 0.0000, 0.0000) 700 C 25.506912 -12.501097 3.350000 ( 0.0000, 0.0000, 0.0000) 701 C 25.410553 -11.084088 3.350000 ( 0.0000, 0.0000, 0.0000) 702 C 24.565991 19.465058 3.350000 ( 0.0000, 0.0000, 0.0000) 703 C 24.469631 20.882067 3.350000 ( 0.0000, 0.0000, 0.0000) 704 C 26.878618 -14.543161 3.350000 ( 0.0000, 0.0000, 0.0000) 705 C 26.782258 -13.126151 3.350000 ( 0.0000, 0.0000, 0.0000) 706 C 18.359309 1.960250 3.350000 ( 0.0000, 0.0000, 0.0000) 707 C 18.262949 3.377260 3.350000 ( 0.0000, 0.0000, 0.0000) 708 C 19.441935 4.169214 3.350000 ( 0.0000, 0.0000, 0.0000) 709 C 19.345576 5.586223 3.350000 ( 0.0000, 0.0000, 0.0000) 710 C 19.731014 -0.081813 3.350000 ( 0.0000, 0.0000, 0.0000) 711 C 19.634654 1.335196 3.350000 ( 0.0000, 0.0000, 0.0000) 712 C 20.524562 6.378177 3.350000 ( 0.0000, 0.0000, 0.0000) 713 C 20.428203 7.795186 3.350000 ( 0.0000, 0.0000, 0.0000) 714 C 21.102719 -2.123877 3.350000 ( 0.0000, 0.0000, 0.0000) 715 C 21.006359 -0.706868 3.350000 ( 0.0000, 0.0000, 0.0000) 716 C 21.607189 8.587141 3.350000 ( 0.0000, 0.0000, 0.0000) 717 C 21.510829 10.004150 3.350000 ( 0.0000, 0.0000, 0.0000) 718 C 22.474424 -4.165941 3.350000 ( 0.0000, 0.0000, 0.0000) 719 C 22.378065 -2.748932 3.350000 ( 0.0000, 0.0000, 0.0000) 720 C 22.689816 10.796104 3.350000 ( 0.0000, 0.0000, 0.0000) 721 C 22.593456 12.213113 3.350000 ( 0.0000, 0.0000, 0.0000) 722 C 23.846129 -6.208005 3.350000 ( 0.0000, 0.0000, 0.0000) 723 C 23.749770 -4.790996 3.350000 ( 0.0000, 0.0000, 0.0000) 724 C 23.772442 13.005068 3.350000 ( 0.0000, 0.0000, 0.0000) 725 C 23.676083 14.422077 3.350000 ( 0.0000, 0.0000, 0.0000) 726 C 25.217834 -8.250069 3.350000 ( 0.0000, 0.0000, 0.0000) 727 C 25.121475 -6.833060 3.350000 ( 0.0000, 0.0000, 0.0000) 728 C 24.855069 15.214031 3.350000 ( 0.0000, 0.0000, 0.0000) 729 C 24.758710 16.631040 3.350000 ( 0.0000, 0.0000, 0.0000) 730 C 26.589539 -10.292133 3.350000 ( 0.0000, 0.0000, 0.0000) 731 C 26.493180 -8.875124 3.350000 ( 0.0000, 0.0000, 0.0000) 732 C 25.937696 17.422994 3.350000 ( 0.0000, 0.0000, 0.0000) 733 C 25.841336 18.840004 3.350000 ( 0.0000, 0.0000, 0.0000) 734 C 27.961244 -12.334197 3.350000 ( 0.0000, 0.0000, 0.0000) 735 C 27.864885 -10.917188 3.350000 ( 0.0000, 0.0000, 0.0000) 736 C 27.020323 19.631958 3.350000 ( 0.0000, 0.0000, 0.0000) 737 C 26.923963 21.048967 3.350000 ( 0.0000, 0.0000, 0.0000) 738 C 29.332949 -14.376261 3.350000 ( 0.0000, 0.0000, 0.0000) 739 C 29.236590 -12.959252 3.350000 ( 0.0000, 0.0000, 0.0000) 740 C 20.813641 2.127150 3.350000 ( 0.0000, 0.0000, 0.0000) 741 C 20.717281 3.544159 3.350000 ( 0.0000, 0.0000, 0.0000) 742 C 21.896267 4.336113 3.350000 ( 0.0000, 0.0000, 0.0000) 743 C 21.799908 5.753122 3.350000 ( 0.0000, 0.0000, 0.0000) 744 C 22.185346 0.085086 3.350000 ( 0.0000, 0.0000, 0.0000) 745 C 22.088986 1.502095 3.350000 ( 0.0000, 0.0000, 0.0000) 746 C 22.978894 6.545077 3.350000 ( 0.0000, 0.0000, 0.0000) 747 C 22.882535 7.962086 3.350000 ( 0.0000, 0.0000, 0.0000) 748 C 23.557051 -1.956978 3.350000 ( 0.0000, 0.0000, 0.0000) 749 C 23.460691 -0.539969 3.350000 ( 0.0000, 0.0000, 0.0000) 750 C 24.061521 8.754040 3.350000 ( 0.0000, 0.0000, 0.0000) 751 C 23.965161 10.171049 3.350000 ( 0.0000, 0.0000, 0.0000) 752 C 24.928756 -3.999042 3.350000 ( 0.0000, 0.0000, 0.0000) 753 C 24.832396 -2.582033 3.350000 ( 0.0000, 0.0000, 0.0000) 754 C 25.144147 10.963004 3.350000 ( 0.0000, 0.0000, 0.0000) 755 C 25.047788 12.380013 3.350000 ( 0.0000, 0.0000, 0.0000) 756 C 26.300461 -6.041106 3.350000 ( 0.0000, 0.0000, 0.0000) 757 C 26.204101 -4.624097 3.350000 ( 0.0000, 0.0000, 0.0000) 758 C 26.226774 13.171967 3.350000 ( 0.0000, 0.0000, 0.0000) 759 C 26.130415 14.588976 3.350000 ( 0.0000, 0.0000, 0.0000) 760 C 27.672166 -8.083170 3.350000 ( 0.0000, 0.0000, 0.0000) 761 C 27.575806 -6.666161 3.350000 ( 0.0000, 0.0000, 0.0000) 762 C 27.309401 15.380930 3.350000 ( 0.0000, 0.0000, 0.0000) 763 C 27.213041 16.797940 3.350000 ( 0.0000, 0.0000, 0.0000) 764 C 29.043871 -10.125234 3.350000 ( 0.0000, 0.0000, 0.0000) 765 C 28.947512 -8.708225 3.350000 ( 0.0000, 0.0000, 0.0000) 766 C 28.392028 17.589894 3.350000 ( 0.0000, 0.0000, 0.0000) 767 C 28.295668 19.006903 3.350000 ( 0.0000, 0.0000, 0.0000) 768 C 30.415576 -12.167298 3.350000 ( 0.0000, 0.0000, 0.0000) 769 C 30.319217 -10.750289 3.350000 ( 0.0000, 0.0000, 0.0000) 770 C 23.267972 2.294049 3.350000 ( 0.0000, 0.0000, 0.0000) 771 C 23.171613 3.711059 3.350000 ( 0.0000, 0.0000, 0.0000) 772 C 24.350599 4.503013 3.350000 ( 0.0000, 0.0000, 0.0000) 773 C 24.254240 5.920022 3.350000 ( 0.0000, 0.0000, 0.0000) 774 C 24.639677 0.251985 3.350000 ( 0.0000, 0.0000, 0.0000) 775 C 24.543318 1.668995 3.350000 ( 0.0000, 0.0000, 0.0000) 776 C 25.433226 6.711976 3.350000 ( 0.0000, 0.0000, 0.0000) 777 C 25.336866 8.128985 3.350000 ( 0.0000, 0.0000, 0.0000) 778 C 26.011382 -1.790079 3.350000 ( 0.0000, 0.0000, 0.0000) 779 C 25.915023 -0.373069 3.350000 ( 0.0000, 0.0000, 0.0000) 780 C 26.515853 8.920940 3.350000 ( 0.0000, 0.0000, 0.0000) 781 C 26.419493 10.337949 3.350000 ( 0.0000, 0.0000, 0.0000) 782 C 27.383088 -3.832142 3.350000 ( 0.0000, 0.0000, 0.0000) 783 C 27.286728 -2.415133 3.350000 ( 0.0000, 0.0000, 0.0000) 784 C 27.598479 11.129903 3.350000 ( 0.0000, 0.0000, 0.0000) 785 C 27.502120 12.546912 3.350000 ( 0.0000, 0.0000, 0.0000) 786 C 28.754793 -5.874206 3.350000 ( 0.0000, 0.0000, 0.0000) 787 C 28.658433 -4.457197 3.350000 ( 0.0000, 0.0000, 0.0000) 788 C 28.681106 13.338866 3.350000 ( 0.0000, 0.0000, 0.0000) 789 C 28.584747 14.755876 3.350000 ( 0.0000, 0.0000, 0.0000) 790 C 30.126498 -7.916270 3.350000 ( 0.0000, 0.0000, 0.0000) 791 C 30.030138 -6.499261 3.350000 ( 0.0000, 0.0000, 0.0000) 792 C 29.763733 15.547830 3.350000 ( 0.0000, 0.0000, 0.0000) 793 C 29.667373 16.964839 3.350000 ( 0.0000, 0.0000, 0.0000) 794 C 31.498203 -9.958334 3.350000 ( 0.0000, 0.0000, 0.0000) 795 C 31.401843 -8.541325 3.350000 ( 0.0000, 0.0000, 0.0000) 796 C 25.722304 2.460949 3.350000 ( 0.0000, 0.0000, 0.0000) 797 C 25.625945 3.877958 3.350000 ( 0.0000, 0.0000, 0.0000) 798 C 26.804931 4.669912 3.350000 ( 0.0000, 0.0000, 0.0000) 799 C 26.708571 6.086921 3.350000 ( 0.0000, 0.0000, 0.0000) 800 C 27.094009 0.418885 3.350000 ( 0.0000, 0.0000, 0.0000) 801 C 26.997650 1.835894 3.350000 ( 0.0000, 0.0000, 0.0000) 802 C 27.887558 6.878876 3.350000 ( 0.0000, 0.0000, 0.0000) 803 C 27.791198 8.295885 3.350000 ( 0.0000, 0.0000, 0.0000) 804 C 28.465714 -1.623179 3.350000 ( 0.0000, 0.0000, 0.0000) 805 C 28.369355 -0.206170 3.350000 ( 0.0000, 0.0000, 0.0000) 806 C 28.970184 9.087839 3.350000 ( 0.0000, 0.0000, 0.0000) 807 C 28.873825 10.504848 3.350000 ( 0.0000, 0.0000, 0.0000) 808 C 29.837419 -3.665243 3.350000 ( 0.0000, 0.0000, 0.0000) 809 C 29.741060 -2.248234 3.350000 ( 0.0000, 0.0000, 0.0000) 810 C 30.052811 11.296803 3.350000 ( 0.0000, 0.0000, 0.0000) 811 C 29.956452 12.713812 3.350000 ( 0.0000, 0.0000, 0.0000) 812 C 31.209124 -5.707307 3.350000 ( 0.0000, 0.0000, 0.0000) 813 C 31.112765 -4.290298 3.350000 ( 0.0000, 0.0000, 0.0000) 814 C 31.135438 13.505766 3.350000 ( 0.0000, 0.0000, 0.0000) 815 C 31.039078 14.922775 3.350000 ( 0.0000, 0.0000, 0.0000) 816 C 32.580829 -7.749371 3.350000 ( 0.0000, 0.0000, 0.0000) 817 C 32.484470 -6.332362 3.350000 ( 0.0000, 0.0000, 0.0000) 818 C 28.176636 2.627848 3.350000 ( 0.0000, 0.0000, 0.0000) 819 C 28.080276 4.044857 3.350000 ( 0.0000, 0.0000, 0.0000) 820 C 29.259263 4.836812 3.350000 ( 0.0000, 0.0000, 0.0000) 821 C 29.162903 6.253821 3.350000 ( 0.0000, 0.0000, 0.0000) 822 C 29.548341 0.585784 3.350000 ( 0.0000, 0.0000, 0.0000) 823 C 29.451982 2.002793 3.350000 ( 0.0000, 0.0000, 0.0000) 824 C 30.341889 7.045775 3.350000 ( 0.0000, 0.0000, 0.0000) 825 C 30.245530 8.462784 3.350000 ( 0.0000, 0.0000, 0.0000) 826 C 30.920046 -1.456280 3.350000 ( 0.0000, 0.0000, 0.0000) 827 C 30.823687 -0.039270 3.350000 ( 0.0000, 0.0000, 0.0000) 828 C 31.424516 9.254739 3.350000 ( 0.0000, 0.0000, 0.0000) 829 C 31.328157 10.671748 3.350000 ( 0.0000, 0.0000, 0.0000) 830 C 32.291751 -3.498344 3.350000 ( 0.0000, 0.0000, 0.0000) 831 C 32.195392 -2.081334 3.350000 ( 0.0000, 0.0000, 0.0000) 832 C 32.507143 11.463702 3.350000 ( 0.0000, 0.0000, 0.0000) 833 C 32.410783 12.880711 3.350000 ( 0.0000, 0.0000, 0.0000) 834 C 33.663456 -5.540407 3.350000 ( 0.0000, 0.0000, 0.0000) 835 C 33.567097 -4.123398 3.350000 ( 0.0000, 0.0000, 0.0000) 836 C 30.630968 2.794748 3.350000 ( 0.0000, 0.0000, 0.0000) 837 C 30.534608 4.211757 3.350000 ( 0.0000, 0.0000, 0.0000) 838 C 31.713594 5.003711 3.350000 ( 0.0000, 0.0000, 0.0000) 839 C 31.617235 6.420720 3.350000 ( 0.0000, 0.0000, 0.0000) 840 C 32.002673 0.752684 3.350000 ( 0.0000, 0.0000, 0.0000) 841 C 31.906313 2.169693 3.350000 ( 0.0000, 0.0000, 0.0000) 842 C 32.796221 7.212675 3.350000 ( 0.0000, 0.0000, 0.0000) 843 C 32.699862 8.629684 3.350000 ( 0.0000, 0.0000, 0.0000) 844 C 33.374378 -1.289380 3.350000 ( 0.0000, 0.0000, 0.0000) 845 C 33.278018 0.127629 3.350000 ( 0.0000, 0.0000, 0.0000) 846 C 33.878848 9.421638 3.350000 ( 0.0000, 0.0000, 0.0000) 847 C 33.782488 10.838647 3.350000 ( 0.0000, 0.0000, 0.0000) 848 C 34.746083 -3.331444 3.350000 ( 0.0000, 0.0000, 0.0000) 849 C 34.649724 -1.914435 3.350000 ( 0.0000, 0.0000, 0.0000) 850 C 33.085300 2.961647 3.350000 ( 0.0000, 0.0000, 0.0000) 851 C 32.988940 4.378656 3.350000 ( 0.0000, 0.0000, 0.0000) 852 C 34.167926 5.170611 3.350000 ( 0.0000, 0.0000, 0.0000) 853 C 34.071567 6.587620 3.350000 ( 0.0000, 0.0000, 0.0000) 854 C 34.457005 0.919583 3.350000 ( 0.0000, 0.0000, 0.0000) 855 C 34.360645 2.336592 3.350000 ( 0.0000, 0.0000, 0.0000) 856 C 35.250553 7.379574 3.350000 ( 0.0000, 0.0000, 0.0000) 857 C 35.154194 8.796583 3.350000 ( 0.0000, 0.0000, 0.0000) 858 C 35.828710 -1.122481 3.350000 ( 0.0000, 0.0000, 0.0000) 859 C 35.732350 0.294528 3.350000 ( 0.0000, 0.0000, 0.0000) 860 C 35.539631 3.128547 3.350000 ( 0.0000, 0.0000, 0.0000) 861 C 35.443272 4.545556 3.350000 ( 0.0000, 0.0000, 0.0000) 862 C 36.622258 5.337510 3.350000 ( 0.0000, 0.0000, 0.0000) 863 C 36.525899 6.754519 3.350000 ( 0.0000, 0.0000, 0.0000) 864 C 36.911336 1.086483 3.350000 ( 0.0000, 0.0000, 0.0000) 865 C 36.814977 2.503492 3.350000 ( 0.0000, 0.0000, 0.0000) 866 C 37.993963 3.295446 3.350000 ( 0.0000, 0.0000, 0.0000) 867 C 37.897604 4.712455 3.350000 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 30.750000 19.173802 0.000000 156 0.2012 2. axis: yes -1.230000 36.217182 0.000000 156 0.2012 3. axis: yes 0.000000 0.000000 21.000000 104 0.2019 Lengths: 36.238063 36.238062 21.000000 Angles: 90.000000 90.000000 60.000001 Effective grid spacing dv^(1/3) = 0.2113 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 19:20:45 +inf -7397.892906 3 1 iter: 2 19:22:33 -1.07 -7399.563662 3 1 iter: 3 19:24:22 -1.09 -7416.383695 34 1 iter: 4 19:26:09 -3.01 -7416.354077 3 1 iter: 5 19:28:03 -3.34 -7416.343566 3 1 iter: 6 19:29:51 -3.55 -7416.343072 2 1 iter: 7 19:31:36 -3.65 -7416.341856 2 1 iter: 8 19:33:30 -4.05 -7416.341816 2 1 Converged after 8 iterations. Dipole moment: (-0.028352, -0.053333, -3779.841694) |e|*Ang Energy contributions relative to reference atoms: (reference = -884320.602812) Kinetic: -4326.248930 Potential: +3443.370864 External: +0.000000 XC: -6696.416236 Entropy (-ST): -0.360671 Local: +163.132822 -------------------------- Free energy: -7416.522152 Extrapolated: -7416.341816 Fermi level: -3.74231 Showing all kpts Kpt Band Eigenvalues Occupancy 0 1734 -3.87530 0.79083 0 1735 -3.87524 0.79074 0 1736 -3.62051 0.22830 0 1737 -3.62045 0.22818 1 1734 -4.06254 0.96092 1 1735 -3.98950 0.92215 1 1736 -3.45478 0.05339 1 1737 -3.42220 0.03912 Gap: 0.255 eV Transition (v -> c): (s=0, k=0, n=1735, [0.25, -0.25, 0.00]) -> (s=0, k=0, n=1736, [0.25, -0.25, 0.00]) Timing: incl. excl. ----------------------------------------------------------- Basic WFS set positions: 0.114 0.114 0.0% | Basis functions set positions: 1.353 1.353 0.2% | LCAO WFS Initialize: 6.404 0.568 0.1% | Hamiltonian: 5.836 0.000 0.0% | Atomic: 2.088 0.176 0.0% | XC Correction: 1.912 1.912 0.2% | Calculate atomic Hamiltonians: 0.106 0.106 0.0% | Communicate: 0.001 0.001 0.0% | Hartree integrate/restrict: 0.228 0.228 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 2.606 0.103 0.0% | Communicate bwd 0: 0.343 0.343 0.0% | Communicate bwd 1: 0.308 0.308 0.0% | Communicate fwd 0: 0.242 0.242 0.0% | Communicate fwd 1: 0.332 0.332 0.0% | fft: 0.384 0.384 0.0% | fft2: 0.895 0.895 0.1% | XC 3D grid: 0.787 0.787 0.1% | vbar: 0.019 0.019 0.0% | P tci: 9.459 9.459 1.1% | SCF-cycle: 844.217 3.297 0.4% | Density: 183.405 0.001 0.0% | Atomic density matrices: 3.444 3.444 0.4% | Mix: 3.304 3.304 0.4% | Multipole moments: 0.305 0.305 0.0% | Normalize: 0.082 0.082 0.0% | Pseudo density: 176.269 0.817 0.1% | Calculate density matrix: 147.620 147.620 16.5% |------| Construct density: 27.832 27.832 3.1% || Symmetrize density: 0.001 0.001 0.0% | Hamiltonian: 42.485 0.002 0.0% | Atomic: 15.433 1.454 0.2% | XC Correction: 13.979 13.979 1.6% || Calculate atomic Hamiltonians: 0.879 0.879 0.1% | Communicate: 0.014 0.014 0.0% | Hartree integrate/restrict: 1.805 1.805 0.2% | Poisson: 18.410 0.697 0.1% | Communicate bwd 0: 2.602 2.602 0.3% | Communicate bwd 1: 2.408 2.408 0.3% | Communicate fwd 0: 1.683 1.683 0.2% | Communicate fwd 1: 2.562 2.562 0.3% | fft: 2.546 2.546 0.3% | fft2: 5.912 5.912 0.7% | XC 3D grid: 5.832 5.832 0.7% | vbar: 0.109 0.109 0.0% | LCAO eigensolver: 615.030 0.155 0.0% | Blacs Orbital Layouts: 519.675 0.042 0.0% | General diagonalize: 518.696 518.696 58.1% |----------------------| Redistribute coefs: 0.749 0.749 0.1% | Send coefs to domains: 0.188 0.188 0.0% | Calculate projections: 20.116 20.116 2.3% || Distribute overlap matrix: 6.361 0.050 0.0% | Scalapack redistribute: 4.947 4.947 0.6% | blocked summation: 1.363 1.363 0.2% | Potential matrix: 32.713 32.713 3.7% || SparseAtomicCorrection: 5.195 5.195 0.6% | Sum over cells: 30.816 30.816 3.5% || ST tci: 1.842 1.842 0.2% | Scalapack redistribute: 0.480 0.480 0.1% | Set symmetry: 0.001 0.001 0.0% | TCI: Evaluate splines: 0.040 0.040 0.0% | blocked summation: 0.746 0.746 0.1% | mktci: 2.741 2.741 0.3% | Other: 25.423 25.423 2.8% || ----------------------------------------------------------- Total: 892.821 100.0% Memory usage: 1.63 GiB Date: Thu May 9 19:33:31 2019