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_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_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 21:50:34 -329.060500 0.2220 BFGS: 1 21:50:35 -329.070125 0.1707 BFGS: 2 21:50:35 -329.087657 0.1195 BFGS: 3 21:50:35 -329.090460 0.1328 BFGS: 4 21:50:35 -329.095460 0.1157 BFGS: 5 21:50:35 -329.097866 0.0832 BFGS: 6 21:50:35 -329.101365 0.0845 BFGS: 7 21:50:35 -329.103581 0.0922 BFGS: 8 21:50:35 -329.103316 0.0935 BFGS: 9 21:50:35 -329.104122 0.1043 BFGS: 10 21:50:35 -329.107868 0.1355 BFGS: 11 21:50:35 -329.111303 0.1500 BFGS: 12 21:50:35 -329.112957 0.1426 BFGS: 13 21:50:35 -329.118302 0.1385 BFGS: 14 21:50:35 -329.122490 0.1528 BFGS: 15 21:50:35 -329.131829 0.2564 BFGS: 16 21:50:35 -329.145054 0.3016 BFGS: 17 21:50:35 -329.156558 0.3083 BFGS: 18 21:50:35 -329.168585 0.2919 BFGS: 19 21:50:35 -329.182558 0.2784 BFGS: 20 21:50:35 -329.197024 0.3075 BFGS: 21 21:50:35 -329.210728 0.3295 BFGS: 22 21:50:35 -329.225487 0.3447 BFGS: 23 21:50:35 -329.237327 0.3528 BFGS: 24 21:50:35 -329.248051 0.3540 BFGS: 25 21:50:35 -329.260891 0.3482 BFGS: 26 21:50:35 -329.271345 0.3351 BFGS: 27 21:50:35 -329.282539 0.3141 BFGS: 28 21:50:35 -329.292041 0.2847 BFGS: 29 21:50:35 -329.304586 0.2454 BFGS: 30 21:50:35 -329.314686 0.1953 BFGS: 31 21:50:35 -329.324575 0.1709 BFGS: 32 21:50:35 -329.331345 0.1436 BFGS: 33 21:50:35 -329.334171 0.1508 BFGS: 34 21:50:35 -329.336170 0.1337 BFGS: 35 21:50:35 -329.337831 0.1282 BFGS: 36 21:50:35 -329.339059 0.1140 BFGS: 37 21:50:35 -329.340999 0.0970 BFGS: 38 21:50:35 -329.345889 0.1235 BFGS: 39 21:50:35 -329.354814 0.1671 BFGS: 40 21:50:35 -329.364249 0.1923 BFGS: 41 21:50:35 -329.373587 0.2013 BFGS: 42 21:50:35 -329.382608 0.1991 BFGS: 43 21:50:35 -329.392249 0.1884 BFGS: 44 21:50:35 -329.402056 0.1708 BFGS: 45 21:50:35 -329.410808 0.1474 BFGS: 46 21:50:35 -329.419657 0.1338 BFGS: 47 21:50:35 -329.425728 0.1383 BFGS: 48 21:50:35 -329.432384 0.1394 BFGS: 49 21:50:35 -329.436056 0.1365 BFGS: 50 21:50:35 -329.441648 0.1297 BFGS: 51 21:50:35 -329.443139 0.1229 BFGS: 52 21:50:35 -329.446867 0.1104 BFGS: 53 21:50:35 -329.454229 0.1013 BFGS: 54 21:50:36 -329.462900 0.1166 BFGS: 55 21:50:36 -329.473064 0.1286 BFGS: 56 21:50:36 -329.483938 0.1328 BFGS: 57 21:50:36 -329.493342 0.1318 BFGS: 58 21:50:36 -329.501417 0.1269 BFGS: 59 21:50:36 -329.510892 0.1188 BFGS: 60 21:50:36 -329.518984 0.1081 BFGS: 61 21:50:36 -329.529305 0.0950 BFGS: 62 21:50:36 -329.535960 0.0817 BFGS: 63 21:50:36 -329.541698 0.0623 BFGS: 64 21:50:36 -329.545992 0.0536 BFGS: 65 21:50:36 -329.548097 0.0310 BFGS: 66 21:50:36 -329.550418 0.0232 BFGS: 67 21:50:36 -329.550600 0.0214 BFGS: 68 21:50:36 -329.550622 0.0209 BFGS: 69 21:50:36 -329.547909 0.0189 BFGS: 70 21:50:36 -329.547945 0.0179 BFGS: 71 21:50:36 -329.548035 0.0154 BFGS: 72 21:50:36 -329.548246 0.0104 BFGS: 73 21:50:36 -329.548505 0.0083 BFGS: 74 21:50:36 -329.549332 0.0048 BFGS: 75 21:50:36 -329.549462 0.0013 BFGS: 76 21:50:36 -329.549473 0.0004 BFGS: 77 21:50:36 -329.549475 0.0001 BFGS: 78 21:50:36 -329.549469 0.0000 BFGS: 79 21:50:36 -329.549475 0.0000 BFGS: 80 21:50:36 -329.549475 0.0000 BFGS: 81 21:50:36 -329.549476 0.0000 BFGS: 82 21:50:36 -329.549470 0.0000 BFGS: 83 21:50:36 -329.549473 0.0000 BFGS: 84 21:50:36 -329.549473 0.0000 BFGS: 85 21:50:36 -329.549472 0.0000 BFGS: 86 21:50:36 -329.549471 0.0000 BFGS: 87 21:50:36 -329.549472 0.0000 BFGS: 88 21:50:36 -329.549354 0.0000 BFGS: 89 21:50:36 -329.549472 0.0000 BFGS: 90 21:50:36 -329.549473 0.0000 BFGS: 91 21:50:36 -329.549471 0.0000 BFGS: 92 21:50:36 -329.549470 0.0000 BFGS: 93 21:50:36 -329.549474 0.0000 BFGS: 94 21:50:36 -329.549254 0.0000 BFGS: 95 21:50:36 -329.549477 0.0000 BFGS: 96 21:50:36 -329.549466 0.0000 BFGS: 97 21:50:36 -329.549473 0.0000 BFGS: 98 21:50:36 -329.549466 0.0000 BFGS: 99 21:50:36 -329.549467 0.0000 BFGS: 100 21:50:36 -329.549474 0.0000 BFGS: 101 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22:14:20 -329.549467 0.0000 BFGS: 9999 22:14:20 -329.549470 0.0000 BFGS: 10000 22:14:20 -329.549466 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.7888110774881758e-06 eV/Angstrom Maximum stress component: 6.799583295021397e-08 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 = [[7.08930122e-01 6.95721710e-35 0.00000000e+00] [2.91069878e-01 0.00000000e+00 5.00000000e-01] [2.08930122e-01 5.00000000e-01 0.00000000e+00] [7.91069878e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 6.52522483e-01 2.50000000e-01] [1.00000000e+00 3.47477517e-01 7.50000000e-01] [5.00000000e-01 1.52522483e-01 2.50000000e-01] [5.00000000e-01 8.47477517e-01 7.50000000e-01] [6.35329233e-01 2.22234205e-01 5.50028738e-01] [3.64670767e-01 7.77765795e-01 5.00287383e-02] [3.64670767e-01 2.22234205e-01 9.49971262e-01] [6.35329233e-01 7.77765795e-01 4.49971262e-01] [1.35329233e-01 7.22234205e-01 5.50028738e-01] [8.64670767e-01 2.77765795e-01 5.00287383e-02] [8.64670767e-01 7.22234205e-01 9.49971262e-01] [1.35329233e-01 2.77765795e-01 4.49971262e-01] [3.86913324e-01 1.62635518e-01 4.36375437e-01] [6.13086676e-01 8.37364482e-01 9.36375437e-01] [6.13086676e-01 1.62635518e-01 6.36245628e-02] [3.86913324e-01 8.37364482e-01 5.63624563e-01] [8.86913324e-01 6.62635518e-01 4.36375437e-01] [1.13086676e-01 3.37364482e-01 9.36375437e-01] [1.13086676e-01 6.62635518e-01 6.36245628e-02] [8.86913324e-01 3.37364482e-01 5.63624563e-01]] cellpar = Cell([4.921846344911982, 8.978509923930346, 8.122949572966931]) forces = [[ 3.66291891e-07 0.00000000e+00 0.00000000e+00] [-3.66291891e-07 0.00000000e+00 0.00000000e+00] [ 3.66291891e-07 0.00000000e+00 0.00000000e+00] [-3.66291891e-07 0.00000000e+00 0.00000000e+00] [ 1.55306087e-29 -1.26652991e-06 0.00000000e+00] [-1.55306087e-29 1.26652991e-06 0.00000000e+00] [-2.32959130e-29 -1.26652991e-06 -2.56315094e-29] [ 1.55306087e-29 1.26652991e-06 0.00000000e+00] [-1.39618490e-08 -1.16252526e-06 3.03750967e-07] [ 1.39618490e-08 1.16252526e-06 3.03750967e-07] [ 1.39618490e-08 -1.16252526e-06 -3.03750967e-07] [-1.39618490e-08 1.16252526e-06 -3.03750967e-07] [-1.39618490e-08 -1.16252526e-06 3.03750967e-07] [ 1.39618490e-08 1.16252526e-06 3.03750967e-07] [ 1.39618490e-08 -1.16252526e-06 -3.03750967e-07] [-1.39618490e-08 1.16252526e-06 -3.03750967e-07] [ 1.79325654e-07 1.78881108e-06 1.25981114e-08] [-1.79325654e-07 -1.78881108e-06 1.25981114e-08] [-1.79325654e-07 1.78881108e-06 -1.25981114e-08] [ 1.79325654e-07 -1.78881108e-06 -1.25981114e-08] [ 1.79325654e-07 1.78881108e-06 1.25981114e-08] [-1.79325654e-07 -1.78881108e-06 1.25981114e-08] [-1.79325654e-07 1.78881108e-06 -1.25981114e-08] [ 1.79325654e-07 -1.78881108e-06 -1.25981114e-08]] stress = [ 6.18778018e-08 -4.73958276e-08 6.79958330e-08 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -13.731227756597308 =============================================== ==== 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 22:14:24 -329.338971 1.0132 BFGS: 1 22:14:25 -329.487636 0.6768 BFGS: 2 22:14:25 -329.622748 0.3909 BFGS: 3 22:14:25 -329.644489 0.2794 BFGS: 4 22:14:26 -329.651597 0.2700 BFGS: 5 22:14:26 -329.651585 0.2564 BFGS: 6 22:14:26 -329.663705 0.2534 BFGS: 7 22:14:26 -329.675400 0.3298 BFGS: 8 22:14:26 -329.687908 0.2627 BFGS: 9 22:14:26 -329.695355 0.0917 BFGS: 10 22:14:26 -329.696563 0.0698 BFGS: 11 22:14:26 -329.697297 0.0820 BFGS: 12 22:14:26 -329.698205 0.0935 BFGS: 13 22:14:26 -329.702560 0.1076 BFGS: 14 22:14:26 -329.704454 0.1177 BFGS: 15 22:14:26 -329.706697 0.1243 BFGS: 16 22:14:27 -329.710181 0.1305 BFGS: 17 22:14:27 -329.715915 0.1451 BFGS: 18 22:14:27 -329.722071 0.1527 BFGS: 19 22:14:27 -329.727608 0.1663 BFGS: 20 22:14:28 -329.732216 0.1782 BFGS: 21 22:14:28 -329.734344 0.1818 BFGS: 22 22:14:28 -329.739305 0.1787 BFGS: 23 22:14:28 -329.744452 0.1698 BFGS: 24 22:14:28 -329.748900 0.1650 BFGS: 25 22:14:28 -329.753201 0.1638 BFGS: 26 22:14:28 -329.756532 0.1516 BFGS: 27 22:14:28 -329.760129 0.1320 BFGS: 28 22:14:28 -329.762680 0.1070 BFGS: 29 22:14:28 -329.769515 0.0793 BFGS: 30 22:14:28 -329.772311 0.0737 BFGS: 31 22:14:28 -329.774043 0.0837 BFGS: 32 22:14:29 -329.775378 0.0945 BFGS: 33 22:14:29 -329.776563 0.1032 BFGS: 34 22:14:29 -329.780500 0.1112 BFGS: 35 22:14:30 -329.783263 0.1165 BFGS: 36 22:14:30 -329.786710 0.1373 BFGS: 37 22:14:30 -329.792190 0.1762 BFGS: 38 22:14:31 -329.801761 0.1860 BFGS: 39 22:14:31 -329.807436 0.1714 BFGS: 40 22:14:31 -329.813333 0.1478 BFGS: 41 22:14:31 -329.819770 0.1215 BFGS: 42 22:14:31 -329.823187 0.0996 BFGS: 43 22:14:31 -329.825881 0.0746 BFGS: 44 22:14:31 -329.827922 0.0532 BFGS: 45 22:14:31 -329.829766 0.0519 BFGS: 46 22:14:31 -329.830033 0.0507 BFGS: 47 22:14:31 -329.830112 0.0506 BFGS: 48 22:14:32 -329.831656 0.0463 BFGS: 49 22:14:32 -329.832485 0.0503 BFGS: 50 22:14:32 -329.833709 0.0597 BFGS: 51 22:14:32 -329.834594 0.0584 BFGS: 52 22:14:32 -329.836224 0.0423 BFGS: 53 22:14:32 -329.837174 0.0166 BFGS: 54 22:14:32 -329.837296 0.0030 BFGS: 55 22:14:32 -329.837309 0.0022 BFGS: 56 22:14:32 -329.837312 0.0014 BFGS: 57 22:14:33 -329.837301 0.0007 BFGS: 58 22:14:33 -329.837305 0.0002 BFGS: 59 22:14:33 -329.837305 0.0000 BFGS: 60 22:14:33 -329.837316 0.0000 BFGS: 61 22:14:33 -329.837312 0.0000 BFGS: 62 22:14:33 -329.837313 0.0000 BFGS: 63 22:14:33 -329.837305 0.0000 BFGS: 64 22:14:33 -329.837307 0.0000 BFGS: 65 22:14:33 -329.837309 0.0000 BFGS: 66 22:14:33 -329.837305 0.0000 BFGS: 67 22:14:34 -329.837306 0.0000 BFGS: 68 22:14:34 -329.837292 0.0000 BFGS: 69 22:14:34 -329.837314 0.0000 BFGS: 70 22:14:34 -329.837308 0.0000 BFGS: 71 22:14:34 -329.837310 0.0000 BFGS: 72 22:14:34 -329.837311 0.0000 BFGS: 73 22:14:34 -329.837312 0.0000 BFGS: 74 22:14:34 -329.837312 0.0000 BFGS: 75 22:14:34 -329.837312 0.0000 BFGS: 76 22:14:35 -329.837308 0.0000 BFGS: 77 22:14:35 -329.837315 0.0000 BFGS: 78 22:14:35 -329.837311 0.0000 BFGS: 79 22:14:35 -329.837311 0.0000 BFGS: 80 22:14:35 -329.837311 0.0000 BFGS: 81 22:14:36 -329.837312 0.0000 BFGS: 82 22:14:36 -329.837311 0.0000 BFGS: 83 22:14:36 -329.837311 0.0000 BFGS: 84 22:14:36 -329.837306 0.0000 BFGS: 85 22:14:36 -329.837308 0.0000 BFGS: 86 22:14:36 -329.837309 0.0000 BFGS: 87 22:14:36 -329.837308 0.0000 BFGS: 88 22:14:36 -329.837310 0.0000 BFGS: 89 22:14:36 -329.837308 0.0000 BFGS: 90 22:14:36 -329.837309 0.0000 BFGS: 91 22:14:37 -329.837307 0.0000 BFGS: 92 22:14:37 -329.837309 0.0000 BFGS: 93 22:14:37 -329.837307 0.0000 BFGS: 94 22:14:37 -329.837308 0.0000 BFGS: 95 22:14:37 -329.837306 0.0000 BFGS: 96 22:14:37 -329.837309 0.0000 BFGS: 97 22:14:37 -329.837306 0.0000 BFGS: 98 22:14:37 -329.837308 0.0000 BFGS: 99 22:14:37 -329.837306 0.0000 BFGS: 100 22:14:37 -329.837309 0.0000 BFGS: 101 22:14:37 -329.837306 0.0000 BFGS: 102 22:14:37 -329.837309 0.0000 BFGS: 103 22:14:37 -329.837306 0.0000 BFGS: 104 22:14:37 -329.837309 0.0000 BFGS: 105 22:14:37 -329.837307 0.0000 BFGS: 106 22:14:38 -329.837309 0.0000 BFGS: 107 22:14:38 -329.837307 0.0000 BFGS: 108 22:14:38 -329.837308 0.0000 BFGS: 109 22:14:38 -329.837306 0.0000 BFGS: 110 22:14:38 -329.837309 0.0000 BFGS: 111 22:14:38 -329.837306 0.0000 BFGS: 112 22:14:38 -329.837309 0.0000 BFGS: 113 22:14:38 -329.837307 0.0000 BFGS: 114 22:14:38 -329.837294 0.0000 BFGS: 115 22:14:38 -329.837311 0.0000 BFGS: 116 22:14:39 -329.837315 0.0000 BFGS: 117 22:14:39 -329.837304 0.0000 BFGS: 118 22:14:39 -329.837313 0.0000 BFGS: 119 22:14:39 -329.837311 0.0000 BFGS: 120 22:14:39 -329.837312 0.0000 BFGS: 121 22:14:40 -329.837311 0.0000 BFGS: 122 22:14:40 -329.837313 0.0000 BFGS: 123 22:14:40 -329.837312 0.0000 BFGS: 124 22:14:40 -329.837312 0.0000 BFGS: 125 22:14:40 -329.837312 0.0000 BFGS: 126 22:14:41 -329.837312 0.0000 BFGS: 127 22:14:41 -329.837312 0.0000 BFGS: 128 22:14:41 -329.837313 0.0000 BFGS: 129 22:14:41 -329.837295 0.0000 BFGS: 130 22:14:41 -329.837314 0.0000 BFGS: 131 22:14:41 -329.837313 0.0000 BFGS: 132 22:14:42 -329.837313 0.0000 BFGS: 133 22:14:42 -329.837311 0.0000 BFGS: 134 22:14:42 -329.837306 0.0000 BFGS: 135 22:14:43 -329.837312 0.0000 BFGS: 136 22:14:43 -329.837305 0.0000 BFGS: 137 22:14:43 -329.837313 0.0000 BFGS: 138 22:14:43 -329.837311 0.0000 BFGS: 139 22:14:43 -329.837310 0.0000 BFGS: 140 22:14:43 -329.837312 0.0000 BFGS: 141 22:14:43 -329.837306 0.0000 BFGS: 142 22:14:43 -329.837308 0.0000 BFGS: 143 22:14:44 -329.837308 0.0000 BFGS: 144 22:14:44 -329.837307 0.0000 BFGS: 145 22:14:44 -329.837308 0.0000 BFGS: 146 22:14:44 -329.837308 0.0000 BFGS: 147 22:14:44 -329.837306 0.0000 BFGS: 148 22:14:44 -329.837308 0.0000 BFGS: 149 22:14:44 -329.837308 0.0000 BFGS: 150 22:14:44 -329.837307 0.0000 BFGS: 151 22:14:44 -329.837307 0.0000 BFGS: 152 22:14:44 -329.837307 0.0000 BFGS: 153 22:14:44 -329.837308 0.0000 BFGS: 154 22:14:44 -329.837307 0.0000 BFGS: 155 22:14:45 -329.837308 0.0000 BFGS: 156 22:14:45 -329.837307 0.0000 BFGS: 157 22:14:45 -329.837306 0.0000 BFGS: 158 22:14:45 -329.837307 0.0000 BFGS: 159 22:14:45 -329.837307 0.0000 BFGS: 160 22:14:45 -329.837307 0.0000 BFGS: 161 22:14:45 -329.837307 0.0000 BFGS: 162 22:14:45 -329.837307 0.0000 BFGS: 163 22:14:45 -329.837307 0.0000 BFGS: 164 22:14:45 -329.837307 0.0000 BFGS: 165 22:14:45 -329.837307 0.0000 BFGS: 166 22:14:46 -329.837307 0.0000 BFGS: 167 22:14:46 -329.837307 0.0000 BFGS: 168 22:14:46 -329.837307 0.0000 BFGS: 169 22:14:46 -329.837307 0.0000 BFGS: 170 22:14:46 -329.837307 0.0000 BFGS: 171 22:14:47 -329.837307 0.0000 BFGS: 172 22:14:47 -329.837307 0.0000 BFGS: 173 22:14:47 -329.837307 0.0000 BFGS: 174 22:14:47 -329.837307 0.0000 BFGS: 175 22:14:47 -329.837307 0.0000 BFGS: 176 22:14:47 -329.837307 0.0000 BFGS: 177 22:14:47 -329.837307 0.0000 BFGS: 178 22:14:47 -329.837307 0.0000 BFGS: 179 22:14:47 -329.837307 0.0000 BFGS: 180 22:14:48 -329.837307 0.0000 BFGS: 181 22:14:48 -329.837307 0.0000 BFGS: 182 22:14:48 -329.837307 0.0000 BFGS: 183 22:14:49 -329.837307 0.0000 BFGS: 184 22:14:49 -329.837307 0.0000 BFGS: 185 22:14:49 -329.837308 0.0000 BFGS: 186 22:14:49 -329.837308 0.0000 BFGS: 187 22:14:49 -329.837307 0.0000 BFGS: 188 22:14:49 -329.837309 0.0000 BFGS: 189 22:14:49 -329.837308 0.0000 BFGS: 190 22:14:50 -329.837307 0.0000 BFGS: 191 22:14:50 -329.837308 0.0000 BFGS: 192 22:14:50 -329.837309 0.0000 BFGS: 193 22:14:50 -329.837307 0.0000 BFGS: 194 22:14:50 -329.837308 0.0000 BFGS: 195 22:14:50 -329.837307 0.0000 BFGS: 196 22:14:51 -329.837308 0.0000 BFGS: 197 22:14:51 -329.837309 0.0000 BFGS: 198 22:14:51 -329.837308 0.0000 BFGS: 199 22:14:51 -329.837309 0.0000 BFGS: 200 22:14:51 -329.837308 0.0000 BFGS: 201 22:14:52 -329.837308 0.0000 BFGS: 202 22:14:52 -329.837308 0.0000 BFGS: 203 22:14:52 -329.837309 0.0000 BFGS: 204 22:14:52 -329.837308 0.0000 BFGS: 205 22:14:52 -329.837308 0.0000 BFGS: 206 22:14:52 -329.837293 0.0000 BFGS: 207 22:14:53 -329.837313 0.0000 BFGS: 208 22:14:53 -329.837308 0.0000 BFGS: 209 22:14:53 -329.837306 0.0000 BFGS: 210 22:14:53 -329.837307 0.0000 BFGS: 211 22:14:53 -329.837306 0.0000 BFGS: 212 22:14:53 -329.837306 0.0000 BFGS: 213 22:14:53 -329.837306 0.0000 BFGS: 214 22:14:53 -329.837306 0.0000 BFGS: 215 22:14:54 -329.837307 0.0000 BFGS: 216 22:14:54 -329.837311 0.0000 BFGS: 217 22:14:54 -329.837308 0.0000 BFGS: 218 22:14:54 -329.837304 0.0000 BFGS: 219 22:14:54 -329.837308 0.0000 BFGS: 220 22:14:54 -329.837311 0.0000 BFGS: 221 22:14:54 -329.837309 0.0000 BFGS: 222 22:14:55 -329.837311 0.0000 BFGS: 223 22:14:55 -329.837306 0.0000 BFGS: 224 22:14:55 -329.837312 0.0000 BFGS: 225 22:14:55 -329.837313 0.0000 BFGS: 226 22:14:55 -329.837308 0.0000 BFGS: 227 22:14:56 -329.837308 0.0000 BFGS: 228 22:14:56 -329.837308 0.0000 BFGS: 229 22:14:56 -329.837310 0.0000 BFGS: 230 22:14:56 -329.837312 0.0000 BFGS: 231 22:14:56 -329.837312 0.0000 BFGS: 232 22:14:56 -329.837308 0.0000 BFGS: 233 22:14:56 -329.837308 0.0000 BFGS: 234 22:14:56 -329.837310 0.0000 BFGS: 235 22:14:56 -329.837311 0.0000 BFGS: 236 22:14:56 -329.837309 0.0000 BFGS: 237 22:14:56 -329.837314 0.0000 BFGS: 238 22:14:56 -329.837308 0.0000 BFGS: 239 22:14:56 -329.837310 0.0000 BFGS: 240 22:14:56 -329.837309 0.0000 BFGS: 241 22:14:57 -329.837312 0.0000 BFGS: 242 22:14:57 -329.837309 0.0000 BFGS: 243 22:14:57 -329.837314 0.0000 BFGS: 244 22:14:57 -329.837309 0.0000 BFGS: 245 22:14:57 -329.837312 0.0000 BFGS: 246 22:14:57 -329.837309 0.0000 BFGS: 247 22:14:57 -329.837307 0.0000 BFGS: 248 22:14:57 -329.837308 0.0000 BFGS: 249 22:14:57 -329.837314 0.0000 BFGS: 250 22:14:58 -329.837309 0.0000 BFGS: 251 22:14:58 -329.837305 0.0000 BFGS: 252 22:14:58 -329.837311 0.0000 BFGS: 253 22:14:58 -329.837310 0.0000 BFGS: 254 22:14:59 -329.837310 0.0000 BFGS: 255 22:14:59 -329.837306 0.0000 BFGS: 256 22:14:59 -329.837309 0.0000 BFGS: 257 22:14:59 -329.837306 0.0000 BFGS: 258 22:14:59 -329.837309 0.0000 BFGS: 259 22:14:59 -329.837307 0.0000 BFGS: 260 22:14:59 -329.837309 0.0000 BFGS: 261 22:15:00 -329.837291 0.0000 BFGS: 262 22:15:00 -329.837311 0.0000 BFGS: 263 22:15:00 -329.837304 0.0000 BFGS: 264 22:15:00 -329.837310 0.0000 BFGS: 265 22:15:01 -329.837307 0.0000 BFGS: 266 22:15:02 -329.837310 0.0000 BFGS: 267 22:15:02 -329.837306 0.0000 BFGS: 268 22:15:02 -329.837307 0.0000 BFGS: 269 22:15:02 -329.837310 0.0000 BFGS: 270 22:15:02 -329.837306 0.0000 BFGS: 271 22:15:03 -329.837306 0.0000 BFGS: 272 22:15:03 -329.837310 0.0000 BFGS: 273 22:15:03 -329.837308 0.0000 BFGS: 274 22:15:03 -329.837306 0.0000 BFGS: 275 22:15:03 -329.837308 0.0000 BFGS: 276 22:15:03 -329.837310 0.0000 BFGS: 277 22:15:03 -329.837307 0.0000 BFGS: 278 22:15:03 -329.837311 0.0000 BFGS: 279 22:15:04 -329.837307 0.0000 BFGS: 280 22:15:04 -329.837310 0.0000 BFGS: 281 22:15:04 -329.837307 0.0000 BFGS: 282 22:15:04 -329.837311 0.0000 BFGS: 283 22:15:04 -329.837306 0.0000 BFGS: 284 22:15:04 -329.837310 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22:28:50 -329.837318 0.0000 BFGS: 9667 22:28:51 -329.837300 0.0000 BFGS: 9668 22:28:51 -329.837318 0.0000 BFGS: 9669 22:28:51 -329.837315 0.0000 BFGS: 9670 22:28:51 -329.837318 0.0000 BFGS: 9671 22:28:51 -329.837315 0.0000 BFGS: 9672 22:28:52 -329.837318 0.0000 BFGS: 9673 22:28:52 -329.837317 0.0000 BFGS: 9674 22:28:52 -329.837317 0.0000 BFGS: 9675 22:28:53 -329.837317 0.0000 BFGS: 9676 22:28:53 -329.837318 0.0000 BFGS: 9677 22:28:53 -329.837314 0.0000 BFGS: 9678 22:28:53 -329.837318 0.0000 BFGS: 9679 22:28:53 -329.837314 0.0000 BFGS: 9680 22:28:54 -329.837319 0.0000 BFGS: 9681 22:28:54 -329.837317 0.0000 BFGS: 9682 22:28:54 -329.837318 0.0000 BFGS: 9683 22:28:55 -329.837314 0.0000 BFGS: 9684 22:28:55 -329.837318 0.0000 BFGS: 9685 22:28:55 -329.837315 0.0000 BFGS: 9686 22:28:55 -329.837318 0.0000 BFGS: 9687 22:28:55 -329.837315 0.0000 BFGS: 9688 22:28:55 -329.837303 0.0000 BFGS: 9689 22:28:55 -329.837315 0.0000 BFGS: 9690 22:28:56 -329.837319 0.0000 BFGS: 9691 22:28:56 -329.837317 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22:28:59 -329.837318 0.0000 BFGS: 9718 22:28:59 -329.837315 0.0000 BFGS: 9719 22:28:59 -329.837318 0.0000 BFGS: 9720 22:28:59 -329.837317 0.0000 BFGS: 9721 22:28:59 -329.837317 0.0000 BFGS: 9722 22:28:59 -329.837317 0.0000 BFGS: 9723 22:28:59 -329.837317 0.0000 BFGS: 9724 22:28:59 -329.837300 0.0000 BFGS: 9725 22:28:59 -329.837318 0.0000 BFGS: 9726 22:29:00 -329.837317 0.0000 BFGS: 9727 22:29:00 -329.837318 0.0000 BFGS: 9728 22:29:00 -329.837318 0.0000 BFGS: 9729 22:29:00 -329.837315 0.0000 BFGS: 9730 22:29:01 -329.837318 0.0000 BFGS: 9731 22:29:01 -329.837318 0.0000 BFGS: 9732 22:29:01 -329.837317 0.0000 BFGS: 9733 22:29:01 -329.837317 0.0000 BFGS: 9734 22:29:01 -329.837318 0.0000 BFGS: 9735 22:29:01 -329.837315 0.0000 BFGS: 9736 22:29:01 -329.837318 0.0000 BFGS: 9737 22:29:01 -329.837317 0.0000 BFGS: 9738 22:29:01 -329.837317 0.0000 BFGS: 9739 22:29:01 -329.837317 0.0000 BFGS: 9740 22:29:01 -329.837318 0.0000 BFGS: 9741 22:29:02 -329.837315 0.0000 BFGS: 9742 22:29:02 -329.837318 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22:29:05 -329.837317 0.0000 BFGS: 9769 22:29:05 -329.837301 0.0000 BFGS: 9770 22:29:05 -329.837316 0.0000 BFGS: 9771 22:29:05 -329.837319 0.0000 BFGS: 9772 22:29:05 -329.837303 0.0000 BFGS: 9773 22:29:05 -329.837316 0.0000 BFGS: 9774 22:29:06 -329.837317 0.0000 BFGS: 9775 22:29:06 -329.837318 0.0000 BFGS: 9776 22:29:06 -329.837318 0.0000 BFGS: 9777 22:29:06 -329.837319 0.0000 BFGS: 9778 22:29:06 -329.837316 0.0000 BFGS: 9779 22:29:06 -329.837317 0.0000 BFGS: 9780 22:29:06 -329.837318 0.0000 BFGS: 9781 22:29:06 -329.837319 0.0000 BFGS: 9782 22:29:06 -329.837319 0.0000 BFGS: 9783 22:29:06 -329.837316 0.0000 BFGS: 9784 22:29:06 -329.837318 0.0000 BFGS: 9785 22:29:06 -329.837318 0.0000 BFGS: 9786 22:29:06 -329.837318 0.0000 BFGS: 9787 22:29:06 -329.837317 0.0000 BFGS: 9788 22:29:06 -329.837317 0.0000 BFGS: 9789 22:29:07 -329.837317 0.0000 BFGS: 9790 22:29:07 -329.837319 0.0000 BFGS: 9791 22:29:07 -329.837300 0.0000 BFGS: 9792 22:29:07 -329.837318 0.0000 BFGS: 9793 22:29:07 -329.837318 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22:29:08 -329.837318 0.0000 BFGS: 9820 22:29:08 -329.837317 0.0000 BFGS: 9821 22:29:09 -329.837319 0.0000 BFGS: 9822 22:29:09 -329.837317 0.0000 BFGS: 9823 22:29:09 -329.837317 0.0000 BFGS: 9824 22:29:09 -329.837317 0.0000 BFGS: 9825 22:29:09 -329.837319 0.0000 BFGS: 9826 22:29:09 -329.837314 0.0000 BFGS: 9827 22:29:09 -329.837319 0.0000 BFGS: 9828 22:29:09 -329.837318 0.0000 BFGS: 9829 22:29:09 -329.837316 0.0000 BFGS: 9830 22:29:09 -329.837318 0.0000 BFGS: 9831 22:29:09 -329.837317 0.0000 BFGS: 9832 22:29:09 -329.837317 0.0000 BFGS: 9833 22:29:09 -329.837317 0.0000 BFGS: 9834 22:29:09 -329.837318 0.0000 BFGS: 9835 22:29:09 -329.837315 0.0000 BFGS: 9836 22:29:09 -329.837302 0.0000 BFGS: 9837 22:29:09 -329.837316 0.0000 BFGS: 9838 22:29:09 -329.837319 0.0000 BFGS: 9839 22:29:09 -329.837318 0.0000 BFGS: 9840 22:29:09 -329.837317 0.0000 BFGS: 9841 22:29:09 -329.837318 0.0000 BFGS: 9842 22:29:09 -329.837317 0.0000 BFGS: 9843 22:29:09 -329.837318 0.0000 BFGS: 9844 22:29:09 -329.837319 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22:29:11 -329.837318 0.0000 BFGS: 9871 22:29:11 -329.837317 0.0000 BFGS: 9872 22:29:11 -329.837317 0.0000 BFGS: 9873 22:29:11 -329.837302 0.0000 BFGS: 9874 22:29:11 -329.837316 0.0000 BFGS: 9875 22:29:11 -329.837319 0.0000 BFGS: 9876 22:29:11 -329.837318 0.0000 BFGS: 9877 22:29:12 -329.837317 0.0000 BFGS: 9878 22:29:12 -329.837318 0.0000 BFGS: 9879 22:29:12 -329.837315 0.0000 BFGS: 9880 22:29:12 -329.837319 0.0000 BFGS: 9881 22:29:12 -329.837317 0.0000 BFGS: 9882 22:29:12 -329.837317 0.0000 BFGS: 9883 22:29:12 -329.837317 0.0000 BFGS: 9884 22:29:12 -329.837317 0.0000 BFGS: 9885 22:29:12 -329.837317 0.0000 BFGS: 9886 22:29:12 -329.837317 0.0000 BFGS: 9887 22:29:12 -329.837317 0.0000 BFGS: 9888 22:29:12 -329.837317 0.0000 BFGS: 9889 22:29:12 -329.837317 0.0000 BFGS: 9890 22:29:12 -329.837318 0.0000 BFGS: 9891 22:29:12 -329.837315 0.0000 BFGS: 9892 22:29:12 -329.837318 0.0000 BFGS: 9893 22:29:12 -329.837318 0.0000 BFGS: 9894 22:29:12 -329.837317 0.0000 BFGS: 9895 22:29:12 -329.837317 0.0000 BFGS: 9896 22:29:12 -329.837318 0.0000 BFGS: 9897 22:29:13 -329.837315 0.0000 BFGS: 9898 22:29:13 -329.837318 0.0000 BFGS: 9899 22:29:13 -329.837317 0.0000 BFGS: 9900 22:29:13 -329.837317 0.0000 BFGS: 9901 22:29:14 -329.837318 0.0000 BFGS: 9902 22:29:14 -329.837318 0.0000 BFGS: 9903 22:29:14 -329.837299 0.0000 BFGS: 9904 22:29:14 -329.837318 0.0000 BFGS: 9905 22:29:15 -329.837318 0.0000 BFGS: 9906 22:29:15 -329.837317 0.0000 BFGS: 9907 22:29:15 -329.837315 0.0000 BFGS: 9908 22:29:15 -329.837319 0.0000 BFGS: 9909 22:29:15 -329.837317 0.0000 BFGS: 9910 22:29:15 -329.837317 0.0000 BFGS: 9911 22:29:16 -329.837317 0.0000 BFGS: 9912 22:29:16 -329.837318 0.0000 BFGS: 9913 22:29:16 -329.837317 0.0000 BFGS: 9914 22:29:16 -329.837317 0.0000 BFGS: 9915 22:29:16 -329.837317 0.0000 BFGS: 9916 22:29:16 -329.837318 0.0000 BFGS: 9917 22:29:16 -329.837315 0.0000 BFGS: 9918 22:29:16 -329.837318 0.0000 BFGS: 9919 22:29:16 -329.837317 0.0000 BFGS: 9920 22:29:16 -329.837317 0.0000 BFGS: 9921 22:29:17 -329.837317 0.0000 BFGS: 9922 22:29:17 -329.837302 0.0000 BFGS: 9923 22:29:17 -329.837316 0.0000 BFGS: 9924 22:29:17 -329.837319 0.0000 BFGS: 9925 22:29:17 -329.837318 0.0000 BFGS: 9926 22:29:17 -329.837317 0.0000 BFGS: 9927 22:29:17 -329.837302 0.0000 BFGS: 9928 22:29:17 -329.837315 0.0000 BFGS: 9929 22:29:17 -329.837319 0.0000 BFGS: 9930 22:29:18 -329.837318 0.0000 BFGS: 9931 22:29:18 -329.837318 0.0000 BFGS: 9932 22:29:18 -329.837317 0.0000 BFGS: 9933 22:29:18 -329.837318 0.0000 BFGS: 9934 22:29:18 -329.837317 0.0000 BFGS: 9935 22:29:18 -329.837318 0.0000 BFGS: 9936 22:29:18 -329.837315 0.0000 BFGS: 9937 22:29:19 -329.837319 0.0000 BFGS: 9938 22:29:19 -329.837318 0.0000 BFGS: 9939 22:29:19 -329.837302 0.0000 BFGS: 9940 22:29:19 -329.837316 0.0000 BFGS: 9941 22:29:19 -329.837319 0.0000 BFGS: 9942 22:29:20 -329.837319 0.0000 BFGS: 9943 22:29:20 -329.837318 0.0000 BFGS: 9944 22:29:20 -329.837317 0.0000 BFGS: 9945 22:29:20 -329.837317 0.0000 BFGS: 9946 22:29:20 -329.837317 0.0000 BFGS: 9947 22:29:20 -329.837318 0.0000 BFGS: 9948 22:29:20 -329.837318 0.0000 BFGS: 9949 22:29:20 -329.837317 0.0000 BFGS: 9950 22:29:21 -329.837318 0.0000 BFGS: 9951 22:29:21 -329.837316 0.0000 BFGS: 9952 22:29:21 -329.837319 0.0000 BFGS: 9953 22:29:21 -329.837318 0.0000 BFGS: 9954 22:29:21 -329.837317 0.0000 BFGS: 9955 22:29:21 -329.837319 0.0000 BFGS: 9956 22:29:22 -329.837317 0.0000 BFGS: 9957 22:29:22 -329.837317 0.0000 BFGS: 9958 22:29:22 -329.837318 0.0000 BFGS: 9959 22:29:22 -329.837318 0.0000 BFGS: 9960 22:29:23 -329.837317 0.0000 BFGS: 9961 22:29:23 -329.837317 0.0000 BFGS: 9962 22:29:23 -329.837316 0.0000 BFGS: 9963 22:29:23 -329.837318 0.0000 BFGS: 9964 22:29:23 -329.837317 0.0000 BFGS: 9965 22:29:23 -329.837319 0.0000 BFGS: 9966 22:29:23 -329.837315 0.0000 BFGS: 9967 22:29:23 -329.837318 0.0000 BFGS: 9968 22:29:23 -329.837317 0.0000 BFGS: 9969 22:29:23 -329.837318 0.0000 BFGS: 9970 22:29:23 -329.837317 0.0000 BFGS: 9971 22:29:23 -329.837317 0.0000 BFGS: 9972 22:29:23 -329.837318 0.0000 BFGS: 9973 22:29:23 -329.837317 0.0000 BFGS: 9974 22:29:23 -329.837318 0.0000 BFGS: 9975 22:29:23 -329.837315 0.0000 BFGS: 9976 22:29:23 -329.837318 0.0000 BFGS: 9977 22:29:23 -329.837318 0.0000 BFGS: 9978 22:29:23 -329.837317 0.0000 BFGS: 9979 22:29:23 -329.837318 0.0000 BFGS: 9980 22:29:23 -329.837318 0.0000 BFGS: 9981 22:29:23 -329.837315 0.0000 BFGS: 9982 22:29:23 -329.837302 0.0000 BFGS: 9983 22:29:23 -329.837316 0.0000 BFGS: 9984 22:29:23 -329.837319 0.0000 BFGS: 9985 22:29:23 -329.837319 0.0000 BFGS: 9986 22:29:23 -329.837317 0.0000 BFGS: 9987 22:29:23 -329.837317 0.0000 BFGS: 9988 22:29:23 -329.837317 0.0000 BFGS: 9989 22:29:23 -329.837317 0.0000 BFGS: 9990 22:29:23 -329.837319 0.0000 BFGS: 9991 22:29:23 -329.837315 0.0000 BFGS: 9992 22:29:23 -329.837319 0.0000 BFGS: 9993 22:29:23 -329.837317 0.0000 BFGS: 9994 22:29:23 -329.837317 0.0000 BFGS: 9995 22:29:23 -329.837317 0.0000 BFGS: 9996 22:29:23 -329.837317 0.0000 BFGS: 9997 22:29:23 -329.837317 0.0000 BFGS: 9998 22:29:23 -329.837317 0.0000 BFGS: 9999 22:29:23 -329.837317 0.0000 BFGS: 10000 22:29:23 -329.837317 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 5.343965343000097e-07 eV/Angstrom Maximum stress component: 1.068839468989408e-07 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 = [[2.66596304e-01 0.00000000e+00 0.00000000e+00] [7.33403696e-01 0.00000000e+00 5.00000000e-01] [7.66596304e-01 5.00000000e-01 0.00000000e+00] [2.33403696e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 8.74357766e-01 2.50000000e-01] [1.45757952e-36 1.25642234e-01 7.50000000e-01] [5.00000000e-01 3.74357766e-01 2.50000000e-01] [5.00000000e-01 6.25642234e-01 7.50000000e-01] [6.95642689e-01 2.14092354e-01 9.04927356e-01] [3.04357311e-01 7.85907646e-01 4.04927356e-01] [3.04357311e-01 2.14092354e-01 5.95072644e-01] [6.95642689e-01 7.85907646e-01 9.50726436e-02] [1.95642689e-01 7.14092354e-01 9.04927356e-01] [8.04357311e-01 2.85907646e-01 4.04927356e-01] [8.04357311e-01 7.14092354e-01 5.95072644e-01] [1.95642689e-01 2.85907646e-01 9.50726436e-02] [8.04600215e-01 1.55279197e-01 6.41781238e-01] [1.95399785e-01 8.44720803e-01 1.41781238e-01] [1.95399785e-01 1.55279197e-01 8.58218762e-01] [8.04600215e-01 8.44720803e-01 3.58218762e-01] [3.04600215e-01 6.55279197e-01 6.41781238e-01] [6.95399785e-01 3.44720803e-01 1.41781238e-01] [6.95399785e-01 6.55279197e-01 8.58218762e-01] [3.04600215e-01 3.44720803e-01 3.58218762e-01]] cellpar = Cell([7.720723790092589, 8.74675453052098, 4.865067430413894]) forces = [[-3.17156739e-07 0.00000000e+00 -4.79732687e-31] [ 3.17156739e-07 0.00000000e+00 0.00000000e+00] [-3.17156739e-07 0.00000000e+00 0.00000000e+00] [ 3.17156739e-07 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 -1.65415238e-07 0.00000000e+00] [ 0.00000000e+00 1.65415238e-07 0.00000000e+00] [ 0.00000000e+00 -1.65415238e-07 0.00000000e+00] [ 0.00000000e+00 1.65415238e-07 0.00000000e+00] [-6.78979411e-08 -5.34396534e-07 -2.34582832e-07] [ 6.78979411e-08 5.34396534e-07 -2.34582832e-07] [ 6.78979411e-08 -5.34396534e-07 2.34582832e-07] [-6.78979411e-08 5.34396534e-07 2.34582832e-07] [-6.78979411e-08 -5.34396534e-07 -2.34582832e-07] [ 6.78979411e-08 5.34396534e-07 -2.34582832e-07] [ 6.78979411e-08 -5.34396534e-07 2.34582832e-07] [-6.78979411e-08 5.34396534e-07 2.34582832e-07] [ 2.05048091e-07 -4.85751629e-07 -3.92041082e-07] [-2.05048091e-07 4.85751629e-07 -3.92041082e-07] [-2.05048091e-07 -4.85751629e-07 3.92041082e-07] [ 2.05048091e-07 4.85751629e-07 3.92041082e-07] [ 2.05048091e-07 -4.85751629e-07 -3.92041082e-07] [-2.05048091e-07 4.85751629e-07 -3.92041082e-07] [-2.05048091e-07 -4.85751629e-07 3.92041082e-07] [ 2.05048091e-07 4.85751629e-07 3.92041082e-07]] stress = [ 4.39164996e-08 1.06883947e-07 -3.56693474e-08 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -13.74322155260667 =============================================== ==== 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 22:29:32 -329.201545 0.5054 BFGS: 1 22:29:32 -329.238168 0.3652 BFGS: 2 22:29:33 -329.296693 0.1528 BFGS: 3 22:29:33 -329.302041 0.1420 BFGS: 4 22:29:33 -329.304907 0.1218 BFGS: 5 22:29:33 -329.308078 0.1080 BFGS: 6 22:29:33 -329.311914 0.0916 BFGS: 7 22:29:33 -329.313925 0.0803 BFGS: 8 22:29:33 -329.315669 0.0659 BFGS: 9 22:29:33 -329.314727 0.0702 BFGS: 10 22:29:33 -329.316067 0.0834 BFGS: 11 22:29:33 -329.316591 0.0805 BFGS: 12 22:29:33 -329.316990 0.0745 BFGS: 13 22:29:33 -329.317546 0.0676 BFGS: 14 22:29:33 -329.318587 0.0781 BFGS: 15 22:29:33 -329.320012 0.0749 BFGS: 16 22:29:33 -329.321301 0.0840 BFGS: 17 22:29:33 -329.322415 0.0928 BFGS: 18 22:29:33 -329.324771 0.0903 BFGS: 19 22:29:33 -329.327905 0.1513 BFGS: 20 22:29:33 -329.331249 0.1805 BFGS: 21 22:29:33 -329.336104 0.1834 BFGS: 22 22:29:33 -329.343111 0.1679 BFGS: 23 22:29:33 -329.346219 0.1400 BFGS: 24 22:29:33 -329.348969 0.1009 BFGS: 25 22:29:33 -329.351012 0.0665 BFGS: 26 22:29:33 -329.353854 0.1027 BFGS: 27 22:29:33 -329.356241 0.1267 BFGS: 28 22:29:33 -329.358476 0.1600 BFGS: 29 22:29:33 -329.361951 0.1896 BFGS: 30 22:29:33 -329.367488 0.2158 BFGS: 31 22:29:33 -329.374321 0.2648 BFGS: 32 22:29:33 -329.386316 0.3339 BFGS: 33 22:29:33 -329.397590 0.4132 BFGS: 34 22:29:33 -329.409046 0.4735 BFGS: 35 22:29:33 -329.420832 0.5112 BFGS: 36 22:29:33 -329.434259 0.5267 BFGS: 37 22:29:33 -329.448946 0.5198 BFGS: 38 22:29:33 -329.466677 0.4919 BFGS: 39 22:29:33 -329.482142 0.4452 BFGS: 40 22:29:33 -329.495757 0.3958 BFGS: 41 22:29:33 -329.508203 0.3223 BFGS: 42 22:29:33 -329.516893 0.2480 BFGS: 43 22:29:33 -329.523643 0.1453 BFGS: 44 22:29:33 -329.527264 0.0815 BFGS: 45 22:29:33 -329.527212 0.0848 BFGS: 46 22:29:33 -329.527527 0.0787 BFGS: 47 22:29:33 -329.529692 0.0860 BFGS: 48 22:29:33 -329.532143 0.1383 BFGS: 49 22:29:33 -329.538639 0.1649 BFGS: 50 22:29:33 -329.542550 0.1472 BFGS: 51 22:29:33 -329.549046 0.0745 BFGS: 52 22:29:33 -329.550139 0.0247 BFGS: 53 22:29:33 -329.550691 0.0156 BFGS: 54 22:29:33 -329.547987 0.0146 BFGS: 55 22:29:33 -329.548016 0.0127 BFGS: 56 22:29:33 -329.548045 0.0122 BFGS: 57 22:29:33 -329.548045 0.0109 BFGS: 58 22:29:33 -329.550844 0.0142 BFGS: 59 22:29:33 -329.550892 0.0224 BFGS: 60 22:29:34 -329.550899 0.0267 BFGS: 61 22:29:35 -329.549208 0.0222 BFGS: 62 22:29:35 -329.549416 0.0094 BFGS: 63 22:29:35 -329.549467 0.0015 BFGS: 64 22:29:36 -329.549473 0.0004 BFGS: 65 22:29:36 -329.549481 0.0002 BFGS: 66 22:29:36 -329.549475 0.0000 BFGS: 67 22:29:36 -329.549473 0.0000 BFGS: 68 22:29:36 -329.549482 0.0000 BFGS: 69 22:29:37 -329.549469 0.0000 BFGS: 70 22:29:37 -329.549474 0.0000 BFGS: 71 22:29:37 -329.549472 0.0000 BFGS: 72 22:29:37 -329.549474 0.0000 BFGS: 73 22:29:37 -329.549471 0.0000 BFGS: 74 22:29:37 -329.549472 0.0000 BFGS: 75 22:29:37 -329.549472 0.0000 BFGS: 76 22:29:37 -329.549474 0.0000 BFGS: 77 22:29:37 -329.549474 0.0000 BFGS: 78 22:29:37 -329.549473 0.0000 BFGS: 79 22:29:38 -329.549474 0.0000 BFGS: 80 22:29:38 -329.549471 0.0000 BFGS: 81 22:29:38 -329.549471 0.0000 BFGS: 82 22:29:38 -329.549474 0.0000 BFGS: 83 22:29:38 -329.549471 0.0000 BFGS: 84 22:29:39 -329.549477 0.0000 BFGS: 85 22:29:39 -329.549472 0.0000 BFGS: 86 22:29:39 -329.549471 0.0000 BFGS: 87 22:29:39 -329.549471 0.0000 BFGS: 88 22:29:39 -329.549473 0.0000 BFGS: 89 22:29:39 -329.549473 0.0000 BFGS: 90 22:29:40 -329.549471 0.0000 BFGS: 91 22:29:40 -329.549473 0.0000 BFGS: 92 22:29:40 -329.549471 0.0000 BFGS: 93 22:29:40 -329.549473 0.0000 BFGS: 94 22:29:40 -329.549471 0.0000 BFGS: 95 22:29:40 -329.549473 0.0000 BFGS: 96 22:29:40 -329.549472 0.0000 BFGS: 97 22:29:40 -329.549473 0.0000 BFGS: 98 22:29:40 -329.549471 0.0000 BFGS: 99 22:29:40 -329.549473 0.0000 BFGS: 100 22:29:40 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0.0000 BFGS: 127 22:29:44 -329.549472 0.0000 BFGS: 128 22:29:44 -329.549471 0.0000 BFGS: 129 22:29:44 -329.549471 0.0000 BFGS: 130 22:29:45 -329.549470 0.0000 BFGS: 131 22:29:45 -329.549473 0.0000 BFGS: 132 22:29:45 -329.549470 0.0000 BFGS: 133 22:29:45 -329.549470 0.0000 BFGS: 134 22:29:45 -329.549472 0.0000 BFGS: 135 22:29:45 -329.549472 0.0000 BFGS: 136 22:29:45 -329.549471 0.0000 BFGS: 137 22:29:45 -329.549472 0.0000 BFGS: 138 22:29:46 -329.549473 0.0000 BFGS: 139 22:29:46 -329.549471 0.0000 BFGS: 140 22:29:46 -329.549473 0.0000 BFGS: 141 22:29:46 -329.549473 0.0000 BFGS: 142 22:29:46 -329.549473 0.0000 BFGS: 143 22:29:46 -329.549471 0.0000 BFGS: 144 22:29:46 -329.549473 0.0000 BFGS: 145 22:29:47 -329.549473 0.0000 BFGS: 146 22:29:47 -329.549473 0.0000 BFGS: 147 22:29:47 -329.549472 0.0000 BFGS: 148 22:29:47 -329.549473 0.0000 BFGS: 149 22:29:48 -329.549473 0.0000 BFGS: 150 22:29:48 -329.549473 0.0000 BFGS: 151 22:29:48 -329.549472 0.0000 BFGS: 152 22:29:49 -329.549473 0.0000 BFGS: 153 22:29:49 -329.549472 0.0000 BFGS: 154 22:29:49 -329.549351 0.0000 BFGS: 155 22:29:49 -329.549470 0.0000 BFGS: 156 22:29:50 -329.549472 0.0000 BFGS: 157 22:29:50 -329.549473 0.0000 BFGS: 158 22:29:50 -329.549473 0.0000 BFGS: 159 22:29:50 -329.549473 0.0000 BFGS: 160 22:29:50 -329.549471 0.0000 BFGS: 161 22:29:51 -329.549473 0.0000 BFGS: 162 22:29:51 -329.549257 0.0000 BFGS: 163 22:29:51 -329.549468 0.0000 BFGS: 164 22:29:51 -329.549478 0.0000 BFGS: 165 22:29:52 -329.549478 0.0000 BFGS: 166 22:29:52 -329.549471 0.0000 BFGS: 167 22:29:52 -329.549474 0.0000 BFGS: 168 22:29:52 -329.549473 0.0000 BFGS: 169 22:29:52 -329.549344 0.0000 BFGS: 170 22:29:52 -329.549465 0.0000 BFGS: 171 22:29:53 -329.549473 0.0000 BFGS: 172 22:29:53 -329.549472 0.0000 BFGS: 173 22:29:53 -329.549473 0.0000 BFGS: 174 22:29:53 -329.549475 0.0000 BFGS: 175 22:29:54 -329.549472 0.0000 BFGS: 176 22:29:54 -329.549473 0.0000 BFGS: 177 22:29:54 -329.549475 0.0000 BFGS: 178 22:29:54 -329.549350 0.0000 BFGS: 179 22:29:54 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0.0000 BFGS: 206 22:29:57 -329.549471 0.0000 BFGS: 207 22:29:57 -329.549473 0.0000 BFGS: 208 22:29:57 -329.549474 0.0000 BFGS: 209 22:29:57 -329.549350 0.0000 BFGS: 210 22:29:57 -329.549471 0.0000 BFGS: 211 22:29:57 -329.549352 0.0000 BFGS: 212 22:29:58 -329.549475 0.0000 BFGS: 213 22:29:58 -329.549477 0.0000 BFGS: 214 22:29:58 -329.549473 0.0000 BFGS: 215 22:29:58 -329.549469 0.0000 BFGS: 216 22:29:58 -329.549471 0.0000 BFGS: 217 22:29:58 -329.549470 0.0000 BFGS: 218 22:29:58 -329.549475 0.0000 BFGS: 219 22:29:59 -329.549472 0.0000 BFGS: 220 22:29:59 -329.549471 0.0000 BFGS: 221 22:29:59 -329.549474 0.0000 BFGS: 222 22:29:59 -329.549471 0.0000 BFGS: 223 22:29:59 -329.549473 0.0000 BFGS: 224 22:29:59 -329.549471 0.0000 BFGS: 225 22:29:59 -329.549473 0.0000 BFGS: 226 22:30:00 -329.549470 0.0000 BFGS: 227 22:30:00 -329.549474 0.0000 BFGS: 228 22:30:00 -329.549471 0.0000 BFGS: 229 22:30:00 -329.549473 0.0000 BFGS: 230 22:30:00 -329.549472 0.0000 BFGS: 231 22:30:00 -329.549473 0.0000 BFGS: 232 22:30:00 -329.549475 0.0000 BFGS: 233 22:30:01 -329.549471 0.0000 BFGS: 234 22:30:01 -329.549474 0.0000 BFGS: 235 22:30:01 -329.549475 0.0000 BFGS: 236 22:30:01 -329.549474 0.0000 BFGS: 237 22:30:02 -329.549476 0.0000 BFGS: 238 22:30:02 -329.549472 0.0000 BFGS: 239 22:30:02 -329.549353 0.0000 BFGS: 240 22:30:02 -329.549474 0.0000 BFGS: 241 22:30:02 -329.549475 0.0000 BFGS: 242 22:30:02 -329.549470 0.0000 BFGS: 243 22:30:02 -329.549474 0.0000 BFGS: 244 22:30:02 -329.549474 0.0000 BFGS: 245 22:30:03 -329.549475 0.0000 BFGS: 246 22:30:03 -329.549474 0.0000 BFGS: 247 22:30:03 -329.549475 0.0000 BFGS: 248 22:30:03 -329.549474 0.0000 BFGS: 249 22:30:03 -329.549476 0.0000 BFGS: 250 22:30:03 -329.549473 0.0000 BFGS: 251 22:30:03 -329.549354 0.0000 BFGS: 252 22:30:03 -329.549353 0.0000 BFGS: 253 22:30:03 -329.549474 0.0000 BFGS: 254 22:30:04 -329.549475 0.0000 BFGS: 255 22:30:04 -329.549475 0.0000 BFGS: 256 22:30:04 -329.549474 0.0000 BFGS: 257 22:30:04 -329.549476 0.0000 BFGS: 258 22:30:04 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0.0000 BFGS: 285 22:30:07 -329.549355 0.0000 BFGS: 286 22:30:07 -329.549468 0.0000 BFGS: 287 22:30:08 -329.549471 0.0000 BFGS: 288 22:30:08 -329.549472 0.0000 BFGS: 289 22:30:08 -329.549478 0.0000 BFGS: 290 22:30:08 -329.549469 0.0000 BFGS: 291 22:30:08 -329.549473 0.0000 BFGS: 292 22:30:08 -329.549471 0.0000 BFGS: 293 22:30:09 -329.549471 0.0000 BFGS: 294 22:30:09 -329.549472 0.0000 BFGS: 295 22:30:09 -329.549473 0.0000 BFGS: 296 22:30:09 -329.549354 0.0000 BFGS: 297 22:30:09 -329.549472 0.0000 BFGS: 298 22:30:09 -329.549472 0.0000 BFGS: 299 22:30:09 -329.549472 0.0000 BFGS: 300 22:30:09 -329.549473 0.0000 BFGS: 301 22:30:10 -329.549472 0.0000 BFGS: 302 22:30:10 -329.549474 0.0000 BFGS: 303 22:30:10 -329.549473 0.0000 BFGS: 304 22:30:10 -329.549474 0.0000 BFGS: 305 22:30:10 -329.549351 0.0000 BFGS: 306 22:30:10 -329.549474 0.0000 BFGS: 307 22:30:10 -329.549474 0.0000 BFGS: 308 22:30:11 -329.549473 0.0000 BFGS: 309 22:30:11 -329.549474 0.0000 BFGS: 310 22:30:11 -329.549473 0.0000 BFGS: 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22:46:25 -329.549471 0.0000 BFGS: 9973 22:46:25 -329.549471 0.0000 BFGS: 9974 22:46:25 -329.549471 0.0000 BFGS: 9975 22:46:25 -329.549471 0.0000 BFGS: 9976 22:46:25 -329.549471 0.0000 BFGS: 9977 22:46:25 -329.549471 0.0000 BFGS: 9978 22:46:25 -329.549471 0.0000 BFGS: 9979 22:46:25 -329.549470 0.0000 BFGS: 9980 22:46:25 -329.549471 0.0000 BFGS: 9981 22:46:25 -329.549472 0.0000 BFGS: 9982 22:46:25 -329.549470 0.0000 BFGS: 9983 22:46:25 -329.549473 0.0000 BFGS: 9984 22:46:26 -329.549471 0.0000 BFGS: 9985 22:46:26 -329.549472 0.0000 BFGS: 9986 22:46:26 -329.549472 0.0000 BFGS: 9987 22:46:26 -329.549472 0.0000 BFGS: 9988 22:46:26 -329.549472 0.0000 BFGS: 9989 22:46:26 -329.549471 0.0000 BFGS: 9990 22:46:26 -329.549472 0.0000 BFGS: 9991 22:46:26 -329.549350 0.0000 BFGS: 9992 22:46:26 -329.549472 0.0000 BFGS: 9993 22:46:26 -329.549472 0.0000 BFGS: 9994 22:46:26 -329.549472 0.0000 BFGS: 9995 22:46:26 -329.549472 0.0000 BFGS: 9996 22:46:26 -329.549472 0.0000 BFGS: 9997 22:46:26 -329.549472 0.0000 BFGS: 9998 22:46:26 -329.549472 0.0000 BFGS: 9999 22:46:26 -329.549473 0.0000 BFGS: 10000 22:46:26 -329.549472 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 9.959406720790218e-08 eV/Angstrom Maximum stress component: 2.0936909999800517e-09 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 = [[7.08930507e-01 2.87357427e-35 0.00000000e+00] [2.91069493e-01 0.00000000e+00 5.00000000e-01] [2.08930507e-01 5.00000000e-01 0.00000000e+00] [7.91069493e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 6.52522392e-01 2.50000000e-01] [0.00000000e+00 3.47477608e-01 7.50000000e-01] [5.00000000e-01 1.52522392e-01 2.50000000e-01] [5.00000000e-01 8.47477608e-01 7.50000000e-01] [6.35329158e-01 2.22234121e-01 5.50028801e-01] [3.64670842e-01 7.77765879e-01 5.00288007e-02] [3.64670842e-01 2.22234121e-01 9.49971199e-01] [6.35329158e-01 7.77765879e-01 4.49971199e-01] [1.35329158e-01 7.22234121e-01 5.50028801e-01] [8.64670842e-01 2.77765879e-01 5.00288007e-02] [8.64670842e-01 7.22234121e-01 9.49971199e-01] [1.35329158e-01 2.77765879e-01 4.49971199e-01] [3.86913178e-01 1.62635493e-01 4.36375436e-01] [6.13086822e-01 8.37364507e-01 9.36375436e-01] [6.13086822e-01 1.62635493e-01 6.36245637e-02] [3.86913178e-01 8.37364507e-01 5.63624564e-01] [8.86913178e-01 6.62635493e-01 4.36375436e-01] [1.13086822e-01 3.37364507e-01 9.36375436e-01] [1.13086822e-01 6.62635493e-01 6.36245637e-02] [8.86913178e-01 3.37364507e-01 5.63624564e-01]] cellpar = Cell([4.921844746460905, 8.978509655089507, 8.122948098407049]) forces = [[ 9.23244564e-09 0.00000000e+00 -3.20393809e-30] [-9.23244564e-09 0.00000000e+00 -6.40787619e-30] [ 9.23244564e-09 0.00000000e+00 0.00000000e+00] [-9.23244564e-09 0.00000000e+00 -1.28157524e-29] [ 0.00000000e+00 -9.13404722e-08 0.00000000e+00] [ 0.00000000e+00 9.13404722e-08 0.00000000e+00] [ 0.00000000e+00 -9.13404722e-08 0.00000000e+00] [ 0.00000000e+00 9.13404722e-08 0.00000000e+00] [ 5.14341419e-08 -5.95010054e-08 -3.10527786e-08] [-5.14341419e-08 5.95010054e-08 -3.10527786e-08] [-5.14341419e-08 -5.95010054e-08 3.10527786e-08] [ 5.14341419e-08 5.95010054e-08 3.10527786e-08] [ 5.14341419e-08 -5.95010054e-08 -3.10527786e-08] [-5.14341419e-08 5.95010054e-08 -3.10527786e-08] [-5.14341419e-08 -5.95010054e-08 3.10527786e-08] [ 5.14341419e-08 5.95010054e-08 3.10527786e-08] [-2.68185692e-08 9.95940672e-08 -6.82350951e-09] [ 2.68185692e-08 -9.95940672e-08 -6.82350951e-09] [ 2.68185692e-08 9.95940672e-08 6.82350951e-09] [-2.68185692e-08 -9.95940672e-08 6.82350951e-09] [-2.68185692e-08 9.95940672e-08 -6.82350951e-09] [ 2.68185692e-08 -9.95940672e-08 -6.82350951e-09] [ 2.68185692e-08 9.95940672e-08 6.82350951e-09] [-2.68185692e-08 -9.95940672e-08 6.82350951e-09]] stress = [ 1.87481110e-09 -1.74802891e-09 2.09369100e-09 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -13.731227996273887 =============================================== Parameter sets [0, 2] 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