element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC24_20_abc_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['5.228', '1.7475708', '1.6333206', '0.55290508', '0.66719857', '0.69328608', '0.25143557', '0.52304158', '0.4601064', '0.16667141', '0.43752908'] Parameter values for parameter set 1: ['8.2987', '1.0566474', '0.57393327', '0.23381864', '0.84245789', '0.69381051', '0.20626716', '0.88415581', '0.8175001', '0.16432761', '0.62965909'] Parameter values for parameter set 2: ['5.0819', '1.7973593', '1.6378126', '0.59667279', '0.67012044', '0.63011104', '0.25779259', '0.54450889', '0.4179273', '0.16722448', '0.43746944'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.55290508 0. 0. ] [0. 0.66719857 0.25 ] [0.69328608 0.25143557 0.52304158] [0.4601064 0.16667141 0.43752908]] spacegroup = 20 cell = [[5.228, 0, 0], [0, 9.1363, 0], [0, 0, 8.539]] ========================================= Step Time Energy fmax BFGS: 0 15:05:31 -158.058140 0.531474 BFGS: 1 15:05:31 -158.075370 0.509079 BFGS: 2 15:05:31 -158.153699 0.335230 BFGS: 3 15:05:31 -158.187725 0.193771 BFGS: 4 15:05:31 -158.195659 0.168333 BFGS: 5 15:05:31 -158.207574 0.146199 BFGS: 6 15:05:31 -158.219819 0.131432 BFGS: 7 15:05:31 -158.236565 0.137982 BFGS: 8 15:05:31 -158.252724 0.155123 BFGS: 9 15:05:31 -158.269637 0.192260 BFGS: 10 15:05:31 -158.291375 0.223946 BFGS: 11 15:05:31 -158.317545 0.222065 BFGS: 12 15:05:31 -158.347643 0.226991 BFGS: 13 15:05:32 -158.380449 0.194238 BFGS: 14 15:05:32 -158.413100 0.193075 BFGS: 15 15:05:32 -158.443571 0.170695 BFGS: 16 15:05:32 -158.470518 0.166452 BFGS: 17 15:05:32 -158.493356 0.154031 BFGS: 18 15:05:32 -158.511935 0.145864 BFGS: 19 15:05:32 -158.527211 0.097154 BFGS: 20 15:05:32 -158.529799 0.084176 BFGS: 21 15:05:32 -158.533639 0.159675 BFGS: 22 15:05:32 -158.534319 0.175777 BFGS: 23 15:05:32 -158.545402 0.353785 BFGS: 24 15:05:32 -158.555404 0.461984 BFGS: 25 15:05:32 -158.562053 0.540450 BFGS: 26 15:05:32 -158.571058 0.585296 BFGS: 27 15:05:32 -158.582057 0.576144 BFGS: 28 15:05:32 -158.608282 0.579732 BFGS: 29 15:05:32 -158.641680 0.481273 BFGS: 30 15:05:32 -158.671102 0.440366 BFGS: 31 15:05:32 -158.693912 0.368080 BFGS: 32 15:05:32 -158.719359 0.500547 BFGS: 33 15:05:32 -155.763970 16.907380 BFGS: 34 15:05:32 -158.736672 0.691577 BFGS: 35 15:05:32 -158.752810 0.907058 BFGS: 36 15:05:32 -158.645748 9.996035 BFGS: 37 15:05:32 -158.778576 1.031403 BFGS: 38 15:05:32 -158.800113 1.109089 BFGS: 39 15:05:32 -158.848964 0.614442 BFGS: 40 15:05:32 -158.846239 2.952503 BFGS: 41 15:05:32 -158.844869 0.939986 BFGS: 42 15:05:32 -158.863867 0.428868 BFGS: 43 15:05:32 -158.853246 3.465289 BFGS: 44 15:05:32 -158.874018 0.415249 BFGS: 45 15:05:33 -158.877541 0.422138 BFGS: 46 15:05:33 -158.887515 0.929172 BFGS: 47 15:05:33 -158.893468 1.076412 BFGS: 48 15:05:33 -158.897729 0.675101 BFGS: 49 15:05:33 -158.899703 0.481711 BFGS: 50 15:05:33 -158.901772 0.477763 BFGS: 51 15:05:33 -158.904886 0.468003 BFGS: 52 15:05:33 -158.907780 0.458547 BFGS: 53 15:05:33 -158.910194 0.453875 BFGS: 54 15:05:33 -158.912120 0.452875 BFGS: 55 15:05:33 -158.915139 0.714631 BFGS: 56 15:05:33 -158.920982 1.034013 BFGS: 57 15:05:33 -158.928844 1.193576 BFGS: 58 15:05:33 -158.936264 1.174362 BFGS: 59 15:05:33 -158.943326 1.062948 BFGS: 60 15:05:33 -158.949617 0.897679 BFGS: 61 15:05:33 -158.954561 0.697033 BFGS: 62 15:05:33 -158.960086 0.596882 BFGS: 63 15:05:33 -158.970125 0.476120 BFGS: 64 15:05:33 -158.974611 0.428460 BFGS: 65 15:05:33 -158.974932 0.381494 BFGS: 66 15:05:33 -158.974493 0.371424 BFGS: 67 15:05:33 -158.973824 0.324299 BFGS: 68 15:05:33 -158.975362 0.311125 BFGS: 69 15:05:33 -158.980043 0.298092 BFGS: 70 15:05:33 -158.982810 0.299426 BFGS: 71 15:05:34 -158.991251 0.299637 BFGS: 72 15:05:34 -159.003739 0.285169 BFGS: 73 15:05:34 -159.019618 0.250316 BFGS: 74 15:05:34 -159.033875 0.197137 BFGS: 75 15:05:34 -159.046840 0.137273 BFGS: 76 15:05:34 -159.049058 0.076832 BFGS: 77 15:05:34 -159.048739 0.075602 BFGS: 78 15:05:34 -159.048498 0.077953 BFGS: 79 15:05:34 -159.048405 0.079767 BFGS: 80 15:05:34 -159.048452 0.086141 BFGS: 81 15:05:34 -159.049055 0.136438 BFGS: 82 15:05:34 -159.051214 0.203857 BFGS: 83 15:05:34 -159.056050 0.259326 BFGS: 84 15:05:34 -159.060170 0.285983 BFGS: 85 15:05:34 -159.065825 0.258978 BFGS: 86 15:05:34 -159.072518 0.187618 BFGS: 87 15:05:34 -159.078057 0.093905 BFGS: 88 15:05:34 -159.082160 0.098754 BFGS: 89 15:05:34 -159.081129 0.092365 BFGS: 90 15:05:35 -159.081001 0.090019 BFGS: 91 15:05:35 -159.080574 0.077181 BFGS: 92 15:05:35 -159.080423 0.096748 BFGS: 93 15:05:35 -159.080520 0.161981 BFGS: 94 15:05:35 -159.081695 0.213652 BFGS: 95 15:05:35 -159.082333 0.281303 BFGS: 96 15:05:35 -159.083554 0.227103 BFGS: 97 15:05:35 -159.084669 0.195859 BFGS: 98 15:05:35 -159.086598 0.180752 BFGS: 99 15:05:35 -159.088717 0.130548 BFGS: 100 15:05:35 -159.090346 0.096096 BFGS: 101 15:05:35 -159.090543 0.082864 BFGS: 102 15:05:35 -159.090511 0.075647 BFGS: 103 15:05:35 -159.090324 0.072935 BFGS: 104 15:05:35 -159.090100 0.074609 BFGS: 105 15:05:35 -159.089965 0.077025 BFGS: 106 15:05:35 -159.089863 0.080341 BFGS: 107 15:05:35 -159.089773 0.084603 BFGS: 108 15:05:36 -159.089672 0.090549 BFGS: 109 15:05:36 -159.089514 0.098159 BFGS: 110 15:05:36 -159.089183 0.135417 BFGS: 111 15:05:36 -159.088430 0.187294 BFGS: 112 15:05:36 -159.087153 0.211586 BFGS: 113 15:05:36 -159.084602 0.244036 BFGS: 114 15:05:36 -159.084258 0.156574 BFGS: 115 15:05:36 -159.084304 0.033970 BFGS: 116 15:05:36 -159.084695 0.026151 BFGS: 117 15:05:36 -159.084972 0.023367 BFGS: 118 15:05:36 -159.085105 0.021892 BFGS: 119 15:05:36 -159.085119 0.003596 BFGS: 120 15:05:36 -159.085112 0.001380 BFGS: 121 15:05:36 -159.085105 0.000365 BFGS: 122 15:05:36 -159.085106 0.000026 BFGS: 123 15:05:36 -159.085106 0.000013 BFGS: 124 15:05:36 -159.085106 0.000003 BFGS: 125 15:05:36 -159.085106 0.000000 BFGS: 126 15:05:36 -159.085106 0.000000 BFGS: 127 15:05:36 -159.085106 0.000000 BFGS: 128 15:05:36 -159.085106 0.000000 Minimization converged after 128 steps. Maximum force component: 4.414156428284072e-09 eV/Angstrom Maximum stress component: 6.267561523731046e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.88067565e-01 2.19421409e-34 0.00000000e+00] [3.11932435e-01 1.09320975e-33 5.00000000e-01] [1.88067565e-01 5.00000000e-01 0.00000000e+00] [8.11932435e-01 5.00000000e-01 5.00000000e-01] [8.49443783e-17 6.47742515e-01 2.50000000e-01] [8.49443783e-17 3.52257485e-01 7.50000000e-01] [5.00000000e-01 1.47742515e-01 2.50000000e-01] [5.00000000e-01 8.52257485e-01 7.50000000e-01] [6.95599463e-01 2.08182749e-01 5.38071869e-01] [3.04400537e-01 7.91817251e-01 3.80718690e-02] [3.04400537e-01 2.08182749e-01 9.61928131e-01] [6.95599463e-01 7.91817251e-01 4.61928131e-01] [1.95599463e-01 7.08182749e-01 5.38071869e-01] [8.04400537e-01 2.91817251e-01 3.80718690e-02] [8.04400537e-01 7.08182749e-01 9.61928131e-01] [1.95599463e-01 2.91817251e-01 4.61928131e-01] [4.26518560e-01 1.62208674e-01 4.37582033e-01] [5.73481440e-01 8.37791326e-01 9.37582033e-01] [5.73481440e-01 1.62208674e-01 6.24179667e-02] [4.26518560e-01 8.37791326e-01 5.62417967e-01] [9.26518560e-01 6.62208674e-01 4.37582033e-01] [7.34814402e-02 3.37791326e-01 9.37582033e-01] [7.34814402e-02 6.62208674e-01 6.24179667e-02] [9.26518560e-01 3.37791326e-01 5.62417967e-01]] cellpar = Cell([4.853079029127925, 8.64385663480771, 8.229167347582239]) forces = [[ 2.63424424e-09 0.00000000e+00 0.00000000e+00] [-2.63424424e-09 0.00000000e+00 0.00000000e+00] [ 2.63424424e-09 0.00000000e+00 2.02864638e-31] [-2.63424424e-09 0.00000000e+00 0.00000000e+00] [ 2.39275270e-31 -3.33811158e-09 0.00000000e+00] [ 0.00000000e+00 3.33811158e-09 0.00000000e+00] [ 0.00000000e+00 -3.33811158e-09 0.00000000e+00] [ 0.00000000e+00 3.33811158e-09 0.00000000e+00] [-1.39116679e-09 -1.02514799e-09 1.04922188e-09] [ 1.39116679e-09 1.02514799e-09 1.04922188e-09] [ 1.39116679e-09 -1.02514799e-09 -1.04922188e-09] [-1.39116679e-09 1.02514799e-09 -1.04922188e-09] [-1.39116679e-09 -1.02514799e-09 1.04922188e-09] [ 1.39116679e-09 1.02514799e-09 1.04922188e-09] [ 1.39116679e-09 -1.02514799e-09 -1.04922188e-09] [-1.39116679e-09 1.02514799e-09 -1.04922188e-09] [ 4.41415643e-09 2.43611263e-09 -2.95274916e-09] [-4.41415643e-09 -2.43611263e-09 -2.95274916e-09] [-4.41415643e-09 2.43611263e-09 2.95274916e-09] [ 4.41415643e-09 -2.43611263e-09 2.95274916e-09] [ 4.41415643e-09 2.43611263e-09 -2.95274916e-09] [-4.41415643e-09 -2.43611263e-09 -2.95274916e-09] [-4.41415643e-09 2.43611263e-09 2.95274916e-09] [ 4.41415643e-09 -2.43611263e-09 2.95274916e-09]] stress = [-5.31302992e-11 3.80027452e-11 6.26756152e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.532532989622319 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.23381864 0. 0. ] [0. 0.84245789 0.25 ] [0.69381051 0.20626716 0.88415581] [0.8175001 0.16432761 0.62965909]] spacegroup = 20 cell = [[8.2987, 0, 0], [0, 8.7688, 0], [0, 0, 4.7629]] ========================================= Step Time Energy fmax BFGS: 0 15:05:39 -158.409337 6.061253 BFGS: 1 15:05:39 -157.818810 1.639156 BFGS: 2 15:05:39 -157.067624 17.769494 BFGS: 3 15:05:39 -158.171053 0.835855 BFGS: 4 15:05:40 -158.267273 0.787462 BFGS: 5 15:05:40 -158.402989 1.264687 BFGS: 6 15:05:40 -158.483696 1.405427 BFGS: 7 15:05:40 -158.317078 10.852205 BFGS: 8 15:05:40 -158.530539 0.956590 BFGS: 9 15:05:40 -158.546536 0.610136 BFGS: 10 15:05:40 -158.580761 2.318675 BFGS: 11 15:05:40 -158.604286 1.604784 BFGS: 12 15:05:40 -158.667802 0.838002 BFGS: 13 15:05:40 -158.713240 0.432065 BFGS: 14 15:05:40 -158.746469 0.447770 BFGS: 15 15:05:40 -158.771017 0.474081 BFGS: 16 15:05:41 -158.790520 0.493287 BFGS: 17 15:05:41 -158.808751 0.501143 BFGS: 18 15:05:41 -158.827869 0.497043 BFGS: 19 15:05:41 -158.848999 0.486649 BFGS: 20 15:05:41 -158.872280 0.516940 BFGS: 21 15:05:41 -158.897317 0.520772 BFGS: 22 15:05:41 -158.923450 0.502320 BFGS: 23 15:05:41 -158.949836 0.463747 BFGS: 24 15:05:41 -158.975467 0.405638 BFGS: 25 15:05:41 -158.999182 0.327092 BFGS: 26 15:05:42 -159.019665 0.224962 BFGS: 27 15:05:42 -159.035465 0.176060 BFGS: 28 15:05:42 -159.038912 0.180842 BFGS: 29 15:05:42 -159.045983 0.264189 BFGS: 30 15:05:42 -159.047952 0.362530 BFGS: 31 15:05:42 -159.049956 0.460756 BFGS: 32 15:05:42 -159.053071 0.325222 BFGS: 33 15:05:43 -159.055639 0.245096 BFGS: 34 15:05:43 -159.059601 0.166457 BFGS: 35 15:05:43 -159.064016 0.150142 BFGS: 36 15:05:43 -159.068530 0.131465 BFGS: 37 15:05:43 -159.073092 0.178236 BFGS: 38 15:05:43 -159.076851 0.182236 BFGS: 39 15:05:43 -159.080812 0.074209 BFGS: 40 15:05:43 -159.083509 0.107486 BFGS: 41 15:05:43 -159.085630 0.258130 BFGS: 42 15:05:44 -159.089126 0.345897 BFGS: 43 15:05:44 -159.096136 0.463021 BFGS: 44 15:05:44 -159.102206 0.432811 BFGS: 45 15:05:44 -159.107850 0.418555 BFGS: 46 15:05:44 -159.113231 0.373628 BFGS: 47 15:05:44 -159.118138 0.338049 BFGS: 48 15:05:44 -159.122538 0.285109 BFGS: 49 15:05:44 -159.126300 0.239200 BFGS: 50 15:05:44 -159.129416 0.178658 BFGS: 51 15:05:45 -159.131804 0.125853 BFGS: 52 15:05:45 -159.133476 0.052085 BFGS: 53 15:05:45 -159.134229 0.019895 BFGS: 54 15:05:45 -159.134269 0.019020 BFGS: 55 15:05:45 -159.134264 0.014127 BFGS: 56 15:05:45 -159.134242 0.031738 BFGS: 57 15:05:46 -159.134202 0.016067 BFGS: 58 15:05:46 -159.134199 0.020014 BFGS: 59 15:05:46 -159.134277 0.060013 BFGS: 60 15:05:46 -159.134533 0.104321 BFGS: 61 15:05:47 -159.135034 0.124106 BFGS: 62 15:05:47 -159.135582 0.097822 BFGS: 63 15:05:47 -159.135855 0.041786 BFGS: 64 15:05:47 -159.135881 0.005415 BFGS: 65 15:05:48 -159.135862 0.000286 BFGS: 66 15:05:48 -159.135856 0.000059 BFGS: 67 15:05:48 -159.135854 0.000025 BFGS: 68 15:05:48 -159.135854 0.000009 BFGS: 69 15:05:49 -159.135854 0.000002 BFGS: 70 15:05:49 -159.135854 0.000000 BFGS: 71 15:05:49 -159.135854 0.000000 BFGS: 72 15:05:49 -159.135854 0.000000 BFGS: 73 15:05:49 -159.135854 0.000000 Minimization converged after 73 steps. Maximum force component: 8.82379347279913e-09 eV/Angstrom Maximum stress component: 2.220943716088652e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.69085479e-01 1.22957076e-34 0.00000000e+00] [7.30914521e-01 0.00000000e+00 5.00000000e-01] [7.69085479e-01 5.00000000e-01 0.00000000e+00] [2.30914521e-01 5.00000000e-01 5.00000000e-01] [5.75756846e-35 8.77630163e-01 2.50000000e-01] [0.00000000e+00 1.22369837e-01 7.50000000e-01] [5.00000000e-01 3.77630163e-01 2.50000000e-01] [5.00000000e-01 6.22369837e-01 7.50000000e-01] [6.91968525e-01 2.14623789e-01 8.97733966e-01] [3.08031475e-01 7.85376211e-01 3.97733966e-01] [3.08031475e-01 2.14623789e-01 6.02266034e-01] [6.91968525e-01 7.85376211e-01 1.02266034e-01] [1.91968525e-01 7.14623789e-01 8.97733966e-01] [8.08031475e-01 2.85376211e-01 3.97733966e-01] [8.08031475e-01 7.14623789e-01 6.02266034e-01] [1.91968525e-01 2.85376211e-01 1.02266034e-01] [8.08180313e-01 1.53301080e-01 6.36143416e-01] [1.91819687e-01 8.46698920e-01 1.36143416e-01] [1.91819687e-01 1.53301080e-01 8.63856584e-01] [8.08180313e-01 8.46698920e-01 3.63856584e-01] [3.08180313e-01 6.53301080e-01 6.36143416e-01] [6.91819687e-01 3.46698920e-01 1.36143416e-01] [6.91819687e-01 6.53301080e-01 8.63856584e-01] [3.08180313e-01 3.46698920e-01 3.63856584e-01]] cellpar = Cell([7.699678846646254, 8.74691484823472, 4.641176566681014]) forces = [[-2.06630003e-09 0.00000000e+00 0.00000000e+00] [ 2.06630003e-09 0.00000000e+00 0.00000000e+00] [-2.06630003e-09 0.00000000e+00 -4.57655343e-31] [ 2.06630003e-09 0.00000000e+00 -9.15310687e-31] [ 0.00000000e+00 1.87504820e-10 0.00000000e+00] [ 0.00000000e+00 -1.87504820e-10 -4.57655343e-31] [ 0.00000000e+00 1.87504820e-10 0.00000000e+00] [ 0.00000000e+00 -1.87504820e-10 0.00000000e+00] [ 1.86633994e-09 -8.14395244e-10 -2.44820257e-09] [-1.86633994e-09 8.14395244e-10 -2.44820257e-09] [-1.86633994e-09 -8.14395244e-10 2.44820257e-09] [ 1.86633994e-09 8.14395244e-10 2.44820257e-09] [ 1.86633994e-09 -8.14395244e-10 -2.44820257e-09] [-1.86633994e-09 8.14395244e-10 -2.44820257e-09] [-1.86633994e-09 -8.14395244e-10 2.44820257e-09] [ 1.86633994e-09 8.14395244e-10 2.44820257e-09] [-7.78115597e-10 -8.82379347e-09 -7.02064928e-10] [ 7.78115597e-10 8.82379347e-09 -7.02064928e-10] [ 7.78115597e-10 -8.82379347e-09 7.02064928e-10] [-7.78115597e-10 8.82379347e-09 7.02064928e-10] [-7.78115597e-10 -8.82379347e-09 -7.02064928e-10] [ 7.78115597e-10 8.82379347e-09 -7.02064928e-10] [ 7.78115597e-10 -8.82379347e-09 7.02064928e-10] [-7.78115597e-10 8.82379347e-09 7.02064928e-10]] stress = [2.23132887e-11 2.22094372e-10 1.49624699e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.534647484383832 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.59667279 0. 0. ] [0. 0.67012044 0.25 ] [0.63011104 0.25779259 0.54450889] [0.4179273 0.16722448 0.43746944]] spacegroup = 20 cell = [[5.0819, 0, 0], [0, 9.134, 0], [0, 0, 8.3232]] ========================================= Step Time Energy fmax BFGS: 0 15:05:52 -158.113224 0.480848 BFGS: 1 15:05:52 -158.156314 0.473694 BFGS: 2 15:05:53 -158.205497 0.503861 BFGS: 3 15:05:53 -158.269677 0.432480 BFGS: 4 15:05:53 -158.299686 0.339982 BFGS: 5 15:05:53 -158.314569 0.290390 BFGS: 6 15:05:53 -158.338057 0.242579 BFGS: 7 15:05:53 -158.370440 0.270216 BFGS: 8 15:05:53 -158.400315 0.242885 BFGS: 9 15:05:54 -158.427468 0.173875 BFGS: 10 15:05:54 -158.453310 0.177209 BFGS: 11 15:05:54 -158.477273 0.161563 BFGS: 12 15:05:54 -158.498416 0.142041 BFGS: 13 15:05:54 -158.517478 0.213936 BFGS: 14 15:05:54 -158.535936 0.239767 BFGS: 15 15:05:54 -158.552964 0.229407 BFGS: 16 15:05:54 -158.558174 0.153135 BFGS: 17 15:05:55 -158.560761 0.072273 BFGS: 18 15:05:55 -158.562975 0.080091 BFGS: 19 15:05:55 -158.569240 0.069798 BFGS: 20 15:05:55 -158.572311 0.051095 BFGS: 21 15:05:55 -158.573765 0.043478 BFGS: 22 15:05:55 -158.573717 0.046186 BFGS: 23 15:05:55 -158.573560 0.057606 BFGS: 24 15:05:55 -158.573538 0.059220 BFGS: 25 15:05:55 -158.574104 0.053844 BFGS: 26 15:05:55 -158.575597 0.047809 BFGS: 27 15:05:55 -158.579622 0.105019 BFGS: 28 15:05:55 -158.579482 0.074330 BFGS: 29 15:05:55 -158.579625 0.055183 BFGS: 30 15:05:56 -158.580342 0.043838 BFGS: 31 15:05:56 -158.568462 0.123572 BFGS: 32 15:05:56 -158.578585 0.031592 BFGS: 33 15:05:56 -158.579611 0.029618 BFGS: 34 15:05:56 -158.579500 0.027912 BFGS: 35 15:05:56 -158.579135 0.029997 BFGS: 36 15:05:56 -158.578583 0.031392 BFGS: 37 15:05:56 -158.577805 0.034887 BFGS: 38 15:05:56 -158.576034 0.073660 BFGS: 39 15:05:56 -158.571237 0.204119 BFGS: 40 15:05:56 -158.592894 0.425491 BFGS: 41 15:05:56 -157.141780 24.340866 BFGS: 42 15:05:56 -158.603387 0.309524 BFGS: 43 15:05:57 -158.614864 0.387558 BFGS: 44 15:05:57 -158.643133 0.536139 BFGS: 45 15:05:57 -158.701234 0.389360 BFGS: 46 15:05:57 -158.748949 0.219887 BFGS: 47 15:05:57 -158.787456 0.262093 BFGS: 48 15:05:57 -158.820782 0.398595 BFGS: 49 15:05:57 -158.848114 0.496135 BFGS: 50 15:05:57 -158.872557 0.692008 BFGS: 51 15:05:57 -158.892383 0.615898 BFGS: 52 15:05:57 -158.906090 0.601302 BFGS: 53 15:05:57 -158.916452 0.224483 BFGS: 54 15:05:57 -158.916208 0.162777 BFGS: 55 15:05:57 -158.919074 0.217322 BFGS: 56 15:05:58 -158.921091 0.351190 BFGS: 57 15:05:58 -158.926116 0.522535 BFGS: 58 15:05:58 -158.930784 0.618761 BFGS: 59 15:05:58 -158.936609 0.673278 BFGS: 60 15:05:58 -158.943578 0.708761 BFGS: 61 15:05:58 -158.951525 0.731229 BFGS: 62 15:05:58 -158.960261 0.743528 BFGS: 63 15:05:58 -158.969619 0.747260 BFGS: 64 15:05:58 -158.979451 0.743411 BFGS: 65 15:05:58 -158.989618 0.732635 BFGS: 66 15:05:58 -158.999992 0.715410 BFGS: 67 15:05:58 -159.010448 0.692065 BFGS: 68 15:05:58 -159.020866 0.662981 BFGS: 69 15:05:59 -159.031129 0.628451 BFGS: 70 15:05:59 -159.041123 0.588815 BFGS: 71 15:05:59 -159.050736 0.544432 BFGS: 72 15:05:59 -159.059859 0.495687 BFGS: 73 15:05:59 -159.068382 0.442982 BFGS: 74 15:05:59 -159.076198 0.386722 BFGS: 75 15:05:59 -159.083191 0.327293 BFGS: 76 15:05:59 -159.089567 0.264972 BFGS: 77 15:05:59 -159.094123 0.206840 BFGS: 78 15:05:59 -159.098070 0.161857 BFGS: 79 15:05:59 -159.100316 0.098067 BFGS: 80 15:05:59 -159.102064 0.049071 BFGS: 81 15:06:00 -159.101934 0.027805 BFGS: 82 15:06:00 -159.103504 0.023284 BFGS: 83 15:06:00 -159.103621 0.023355 BFGS: 84 15:06:00 -159.104138 0.013608 BFGS: 85 15:06:00 -159.104284 0.014020 BFGS: 86 15:06:00 -159.104419 0.013193 BFGS: 87 15:06:00 -159.104412 0.014439 BFGS: 88 15:06:00 -159.104286 0.014651 BFGS: 89 15:06:00 -159.104054 0.010028 BFGS: 90 15:06:00 -159.103865 0.008604 BFGS: 91 15:06:00 -159.103841 0.007624 BFGS: 92 15:06:00 -159.103883 0.007360 BFGS: 93 15:06:00 -159.103957 0.006523 BFGS: 94 15:06:01 -159.104067 0.005039 BFGS: 95 15:06:01 -159.104194 0.006508 BFGS: 96 15:06:01 -159.104303 0.008102 BFGS: 97 15:06:01 -159.104363 0.013440 BFGS: 98 15:06:01 -159.104340 0.017737 BFGS: 99 15:06:01 -159.104236 0.015315 BFGS: 100 15:06:01 -159.104140 0.007590 BFGS: 101 15:06:01 -159.104107 0.002137 BFGS: 102 15:06:01 -159.104102 0.000446 BFGS: 103 15:06:01 -159.104100 0.000079 BFGS: 104 15:06:02 -159.104099 0.000015 BFGS: 105 15:06:02 -159.104098 0.000016 BFGS: 106 15:06:02 -159.104098 0.000007 BFGS: 107 15:06:02 -159.104098 0.000002 BFGS: 108 15:06:02 -159.104098 0.000000 BFGS: 109 15:06:02 -159.104098 0.000000 BFGS: 110 15:06:02 -159.104098 0.000000 BFGS: 111 15:06:02 -159.104098 0.000000 Minimization converged after 111 steps. Maximum force component: 3.252833637265095e-09 eV/Angstrom Maximum stress component: 4.878859475663001e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[4.82712673e-01 4.24119280e-35 0.00000000e+00] [5.17287327e-01 3.19137533e-36 5.00000000e-01] [9.82712673e-01 5.00000000e-01 0.00000000e+00] [1.72873272e-02 5.00000000e-01 5.00000000e-01] [2.29368335e-36 6.84554548e-01 2.50000000e-01] [1.61701072e-34 3.15445452e-01 7.50000000e-01] [5.00000000e-01 1.84554548e-01 2.50000000e-01] [5.00000000e-01 8.15445452e-01 7.50000000e-01] [6.28408079e-01 2.94486746e-01 5.29168842e-01] [3.71591921e-01 7.05513254e-01 2.91688422e-02] [3.71591921e-01 2.94486746e-01 9.70831158e-01] [6.28408079e-01 7.05513254e-01 4.70831158e-01] [1.28408079e-01 7.94486746e-01 5.29168842e-01] [8.71591921e-01 2.05513254e-01 2.91688422e-02] [8.71591921e-01 7.94486746e-01 9.70831158e-01] [1.28408079e-01 2.05513254e-01 4.70831158e-01] [4.43190495e-01 1.70625964e-01 4.36569046e-01] [5.56809505e-01 8.29374036e-01 9.36569046e-01] [5.56809505e-01 1.70625964e-01 6.34309544e-02] [4.43190495e-01 8.29374036e-01 5.63430954e-01] [9.43190495e-01 6.70625964e-01 4.36569046e-01] [5.68095045e-02 3.29374036e-01 9.36569046e-01] [5.68095045e-02 6.70625964e-01 6.34309544e-02] [9.43190495e-01 3.29374036e-01 5.63430954e-01]] cellpar = Cell([4.900534005050952, 8.54320038073372, 8.378606888616243]) forces = [[ 9.15603146e-12 0.00000000e+00 0.00000000e+00] [-9.15603146e-12 0.00000000e+00 0.00000000e+00] [ 9.15603146e-12 0.00000000e+00 0.00000000e+00] [-9.15603146e-12 0.00000000e+00 -4.13097213e-31] [-2.41614981e-31 2.96446753e-10 0.00000000e+00] [ 0.00000000e+00 -2.96446753e-10 0.00000000e+00] [ 0.00000000e+00 2.96446753e-10 0.00000000e+00] [ 0.00000000e+00 -2.96446753e-10 0.00000000e+00] [-1.51321701e-09 -9.27210639e-10 -5.99756972e-10] [ 1.51321701e-09 9.27210639e-10 -5.99756972e-10] [ 1.51321701e-09 -9.27210639e-10 5.99756972e-10] [-1.51321701e-09 9.27210639e-10 5.99756972e-10] [-1.51321701e-09 -9.27210639e-10 -5.99756972e-10] [ 1.51321701e-09 9.27210639e-10 -5.99756972e-10] [ 1.51321701e-09 -9.27210639e-10 5.99756972e-10] [-1.51321701e-09 9.27210639e-10 5.99756972e-10] [ 1.51417358e-09 3.14941101e-09 3.25283364e-09] [-1.51417358e-09 -3.14941101e-09 3.25283364e-09] [-1.51417358e-09 3.14941101e-09 -3.25283364e-09] [ 1.51417358e-09 -3.14941101e-09 -3.25283364e-09] [ 1.51417358e-09 3.14941101e-09 3.25283364e-09] [-1.51417358e-09 -3.14941101e-09 3.25283364e-09] [-1.51417358e-09 3.14941101e-09 -3.25283364e-09] [ 1.51417358e-09 -3.14941101e-09 -3.25283364e-09]] stress = [ 4.87885948e-11 2.01234421e-13 -2.87624000e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.533324312731178 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1 Parameter sets [2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 2