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_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_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 23:36:09 -155.632752 0.5465 BFGS: 1 23:36:09 -155.647204 0.5518 BFGS: 2 23:36:09 -155.709096 0.5622 BFGS: 3 23:36:09 -155.755734 0.5831 BFGS: 4 23:36:09 -155.792317 0.4520 BFGS: 5 23:36:09 -155.812078 0.2006 BFGS: 6 23:36:09 -155.821676 0.2394 BFGS: 7 23:36:09 -155.830062 0.2159 BFGS: 8 23:36:09 -155.855045 0.3286 BFGS: 9 23:36:09 -155.868404 0.2377 BFGS: 10 23:36:09 -155.878295 0.2738 BFGS: 11 23:36:09 -155.889248 0.2725 BFGS: 12 23:36:09 -155.910984 0.4535 BFGS: 13 23:36:09 -155.940100 0.6196 BFGS: 14 23:36:09 -155.970654 0.6622 BFGS: 15 23:36:09 -156.003245 0.6302 BFGS: 16 23:36:09 -156.040686 0.5517 BFGS: 17 23:36:09 -156.075779 0.4753 BFGS: 18 23:36:09 -156.108772 0.3804 BFGS: 19 23:36:09 -156.141902 0.3565 BFGS: 20 23:36:09 -156.178877 0.3650 BFGS: 21 23:36:09 -156.213334 0.3827 BFGS: 22 23:36:10 -156.249265 0.4173 BFGS: 23 23:36:10 -156.285831 0.4436 BFGS: 24 23:36:10 -156.323503 0.4609 BFGS: 25 23:36:10 -156.361327 0.4712 BFGS: 26 23:36:10 -156.399139 0.5025 BFGS: 27 23:36:10 -156.436906 0.5213 BFGS: 28 23:36:10 -156.478027 0.5449 BFGS: 29 23:36:10 -156.513494 0.5569 BFGS: 30 23:36:10 -156.550624 0.5256 BFGS: 31 23:36:10 -156.579753 0.5168 BFGS: 32 23:36:10 -156.611318 0.4598 BFGS: 33 23:36:10 -156.640685 0.4406 BFGS: 34 23:36:10 -156.669948 0.5814 BFGS: 35 23:36:10 -156.693113 0.5813 BFGS: 36 23:36:10 -156.715920 0.5788 BFGS: 37 23:36:10 -156.740263 0.5722 BFGS: 38 23:36:10 -156.764688 0.5637 BFGS: 39 23:36:10 -156.791617 0.5507 BFGS: 40 23:36:10 -156.818245 0.5367 BFGS: 41 23:36:10 -156.848383 0.5176 BFGS: 42 23:36:10 -156.877041 0.4999 BFGS: 43 23:36:10 -156.909277 0.4789 BFGS: 44 23:36:10 -156.940213 0.4600 BFGS: 45 23:36:10 -156.974048 0.4339 BFGS: 46 23:36:10 -157.014014 0.3919 BFGS: 47 23:36:10 -157.060899 0.3340 BFGS: 48 23:36:10 -157.103065 0.3119 BFGS: 49 23:36:10 -157.155183 0.4624 BFGS: 50 23:36:10 -157.180152 0.3657 BFGS: 51 23:36:10 -157.203036 0.8685 BFGS: 52 23:36:10 -157.210616 1.2397 BFGS: 53 23:36:10 -157.227671 0.4543 BFGS: 54 23:36:10 -157.245894 0.3621 BFGS: 55 23:36:11 -157.259202 0.3598 BFGS: 56 23:36:11 -157.270500 0.3821 BFGS: 57 23:36:11 -157.283935 0.3916 BFGS: 58 23:36:11 -157.293811 0.4285 BFGS: 59 23:36:11 -157.303274 0.4459 BFGS: 60 23:36:11 -157.314374 0.3806 BFGS: 61 23:36:11 -157.327359 0.2999 BFGS: 62 23:36:11 -157.341599 0.2739 BFGS: 63 23:36:11 -157.352028 0.2575 BFGS: 64 23:36:11 -157.357699 0.2231 BFGS: 65 23:36:11 -157.363744 0.1678 BFGS: 66 23:36:11 -157.366470 0.1548 BFGS: 67 23:36:11 -157.373453 0.1306 BFGS: 68 23:36:11 -157.381264 0.1339 BFGS: 69 23:36:11 -157.389284 0.1727 BFGS: 70 23:36:11 -157.395994 0.1875 BFGS: 71 23:36:11 -157.401361 0.1504 BFGS: 72 23:36:11 -157.403454 0.1059 BFGS: 73 23:36:11 -157.404783 0.1011 BFGS: 74 23:36:11 -157.405641 0.0970 BFGS: 75 23:36:11 -157.406193 0.0978 BFGS: 76 23:36:11 -157.406511 0.1018 BFGS: 77 23:36:11 -157.406718 0.1071 BFGS: 78 23:36:11 -157.406913 0.1118 BFGS: 79 23:36:11 -157.407344 0.1220 BFGS: 80 23:36:11 -157.408366 0.1516 BFGS: 81 23:36:11 -157.410684 0.1957 BFGS: 82 23:36:11 -157.413775 0.1996 BFGS: 83 23:36:11 -157.416710 0.1438 BFGS: 84 23:36:11 -157.417960 0.0659 BFGS: 85 23:36:11 -157.418218 0.0578 BFGS: 86 23:36:12 -157.418278 0.0603 BFGS: 87 23:36:12 -157.418316 0.0601 BFGS: 88 23:36:12 -157.418327 0.0596 BFGS: 89 23:36:12 -157.418342 0.0581 BFGS: 90 23:36:12 -157.418344 0.0582 BFGS: 91 23:36:12 -157.418356 0.0780 BFGS: 92 23:36:12 -157.418381 0.1052 BFGS: 93 23:36:12 -157.418463 0.1557 BFGS: 94 23:36:12 -157.418689 0.2344 BFGS: 95 23:36:12 -157.419322 0.3615 BFGS: 96 23:36:12 -157.420975 0.5497 BFGS: 97 23:36:12 -157.423992 0.7130 BFGS: 98 23:36:12 -157.427765 0.7858 BFGS: 99 23:36:12 -157.432169 0.7840 BFGS: 100 23:36:12 -157.436943 0.7158 BFGS: 101 23:36:12 -157.441728 0.5809 BFGS: 102 23:36:12 -157.445978 0.3627 BFGS: 103 23:36:12 -157.448011 0.1207 BFGS: 104 23:36:12 -157.448269 0.0592 BFGS: 105 23:36:12 -157.448328 0.0035 BFGS: 106 23:36:12 -157.448320 0.0006 BFGS: 107 23:36:12 -157.448319 0.0001 BFGS: 108 23:36:12 -157.448319 0.0000 BFGS: 109 23:36:12 -157.448319 0.0000 BFGS: 110 23:36:12 -157.448319 0.0000 BFGS: 111 23:36:12 -157.448319 0.0000 BFGS: 112 23:36:12 -157.448319 0.0000 BFGS: 113 23:36:12 -157.448319 0.0000 Minimization converged after 113 steps. Maximum force component: 6.926601572936371e-09 eV/Angstrom Maximum stress component: 1.792385501216156e-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 = [[7.56831280e-01 0.00000000e+00 4.62223187e-33] [2.43168720e-01 0.00000000e+00 5.00000000e-01] [2.56831280e-01 5.00000000e-01 3.08148791e-33] [7.43168720e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 6.35881126e-01 2.50000000e-01] [1.00000000e+00 3.64118874e-01 7.50000000e-01] [5.00000000e-01 1.35881126e-01 2.50000000e-01] [5.00000000e-01 8.64118874e-01 7.50000000e-01] [6.42801989e-01 2.07289554e-01 5.61292761e-01] [3.57198011e-01 7.92710446e-01 6.12927614e-02] [3.57198011e-01 2.07289554e-01 9.38707239e-01] [6.42801989e-01 7.92710446e-01 4.38707239e-01] [1.42801989e-01 7.07289554e-01 5.61292761e-01] [8.57198011e-01 2.92710446e-01 6.12927614e-02] [8.57198011e-01 7.07289554e-01 9.38707239e-01] [1.42801989e-01 2.92710446e-01 4.38707239e-01] [3.81547606e-01 1.59735215e-01 4.38296601e-01] [6.18452394e-01 8.40264785e-01 9.38296601e-01] [6.18452394e-01 1.59735215e-01 6.17033988e-02] [3.81547606e-01 8.40264785e-01 5.61703399e-01] [8.81547606e-01 6.59735215e-01 4.38296601e-01] [1.18452394e-01 3.40264785e-01 9.38296601e-01] [1.18452394e-01 6.59735215e-01 6.17033988e-02] [8.81547606e-01 3.40264785e-01 5.61703399e-01]] cellpar = Cell([4.627220847369821, 8.77548431761734, 7.912593797186156]) forces = [[ 2.87911807e-09 0.00000000e+00 0.00000000e+00] [-2.87911807e-09 0.00000000e+00 0.00000000e+00] [ 2.87911807e-09 0.00000000e+00 0.00000000e+00] [-2.87911807e-09 0.00000000e+00 0.00000000e+00] [-4.56279203e-31 2.37483682e-10 -4.68145193e-30] [ 0.00000000e+00 -2.37483682e-10 0.00000000e+00] [ 0.00000000e+00 2.37483682e-10 1.56048398e-30] [ 0.00000000e+00 -2.37483682e-10 0.00000000e+00] [ 2.19570035e-09 1.80164604e-09 -1.03658203e-09] [-2.19570035e-09 -1.80164604e-09 -1.03658203e-09] [-2.19570035e-09 1.80164604e-09 1.03658203e-09] [ 2.19570035e-09 -1.80164604e-09 1.03658203e-09] [ 2.19570035e-09 1.80164604e-09 -1.03658203e-09] [-2.19570035e-09 -1.80164604e-09 -1.03658203e-09] [-2.19570035e-09 1.80164604e-09 1.03658203e-09] [ 2.19570035e-09 -1.80164604e-09 1.03658203e-09] [-4.86309458e-10 3.37716872e-09 -6.92660157e-09] [ 4.86309458e-10 -3.37716872e-09 -6.92660157e-09] [ 4.86309458e-10 3.37716872e-09 6.92660157e-09] [-4.86309458e-10 -3.37716872e-09 6.92660157e-09] [-4.86309458e-10 3.37716872e-09 -6.92660157e-09] [ 4.86309458e-10 -3.37716872e-09 -6.92660157e-09] [ 4.86309458e-10 3.37716872e-09 6.92660157e-09] [-4.86309458e-10 -3.37716872e-09 6.92660157e-09]] stress = [-2.37244235e-11 1.10802464e-13 1.79238550e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.4643399903227925 =============================================== ==== 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 23:36:14 -156.260194 5.8965 BFGS: 1 23:36:14 -156.364834 5.0128 BFGS: 2 23:36:14 -156.823729 1.8718 BFGS: 3 23:36:14 -156.903561 2.8338 BFGS: 4 23:36:14 -157.006401 0.5062 BFGS: 5 23:36:14 -157.032361 0.4516 BFGS: 6 23:36:14 -157.070373 0.3029 BFGS: 7 23:36:14 -157.080254 0.2866 BFGS: 8 23:36:14 -157.115414 0.2660 BFGS: 9 23:36:14 -157.147072 0.3627 BFGS: 10 23:36:14 -157.179199 0.4536 BFGS: 11 23:36:14 -157.211717 0.4917 BFGS: 12 23:36:14 -157.243815 0.4946 BFGS: 13 23:36:14 -157.274640 0.4726 BFGS: 14 23:36:14 -157.303483 0.4340 BFGS: 15 23:36:14 -157.329870 0.3850 BFGS: 16 23:36:14 -157.353594 0.3329 BFGS: 17 23:36:14 -157.376643 0.2886 BFGS: 18 23:36:14 -157.396333 0.2929 BFGS: 19 23:36:14 -157.416964 0.3807 BFGS: 20 23:36:14 -157.434667 0.3744 BFGS: 21 23:36:14 -157.451123 0.3192 BFGS: 22 23:36:14 -157.454375 1.0137 BFGS: 23 23:36:15 -157.457494 1.0450 BFGS: 24 23:36:15 -157.469048 0.3095 BFGS: 25 23:36:15 -157.478305 0.4426 BFGS: 26 23:36:15 -157.498546 0.2527 BFGS: 27 23:36:15 -157.505582 0.2075 BFGS: 28 23:36:15 -157.510295 0.1629 BFGS: 29 23:36:15 -157.520730 0.1838 BFGS: 30 23:36:15 -157.530955 0.1896 BFGS: 31 23:36:15 -157.541517 0.2052 BFGS: 32 23:36:15 -157.549321 0.1986 BFGS: 33 23:36:15 -157.556338 0.1856 BFGS: 34 23:36:15 -157.562116 0.1580 BFGS: 35 23:36:15 -157.567562 0.1596 BFGS: 36 23:36:15 -157.571069 0.1471 BFGS: 37 23:36:15 -157.575108 0.1482 BFGS: 38 23:36:15 -157.583450 0.1372 BFGS: 39 23:36:15 -157.588131 0.1594 BFGS: 40 23:36:15 -157.591832 0.1651 BFGS: 41 23:36:15 -157.598129 0.1521 BFGS: 42 23:36:15 -157.601351 0.1336 BFGS: 43 23:36:15 -157.604896 0.1078 BFGS: 44 23:36:15 -157.607086 0.0925 BFGS: 45 23:36:15 -157.609485 0.0827 BFGS: 46 23:36:15 -157.612635 0.0898 BFGS: 47 23:36:15 -157.616590 0.1083 BFGS: 48 23:36:15 -157.621223 0.1241 BFGS: 49 23:36:15 -157.626343 0.1336 BFGS: 50 23:36:15 -157.631701 0.1356 BFGS: 51 23:36:15 -157.636975 0.1299 BFGS: 52 23:36:15 -157.641746 0.1159 BFGS: 53 23:36:16 -157.645428 0.0908 BFGS: 54 23:36:16 -157.646847 0.0524 BFGS: 55 23:36:16 -157.646989 0.0394 BFGS: 56 23:36:16 -157.647098 0.0401 BFGS: 57 23:36:16 -157.647103 0.0399 BFGS: 58 23:36:16 -157.647117 0.0388 BFGS: 59 23:36:16 -157.647158 0.0372 BFGS: 60 23:36:16 -157.647316 0.0323 BFGS: 61 23:36:16 -157.647575 0.0378 BFGS: 62 23:36:16 -157.647902 0.0358 BFGS: 63 23:36:16 -157.648114 0.0241 BFGS: 64 23:36:16 -157.648172 0.0118 BFGS: 65 23:36:16 -157.648153 0.0104 BFGS: 66 23:36:16 -157.648129 0.0103 BFGS: 67 23:36:16 -157.648117 0.0102 BFGS: 68 23:36:16 -157.648114 0.0101 BFGS: 69 23:36:16 -157.648113 0.0100 BFGS: 70 23:36:16 -157.648112 0.0099 BFGS: 71 23:36:16 -157.648112 0.0098 BFGS: 72 23:36:16 -157.648111 0.0097 BFGS: 73 23:36:16 -157.648112 0.0094 BFGS: 74 23:36:16 -157.648115 0.0117 BFGS: 75 23:36:16 -157.648127 0.0176 BFGS: 76 23:36:16 -157.648157 0.0253 BFGS: 77 23:36:16 -157.648213 0.0295 BFGS: 78 23:36:16 -157.648275 0.0223 BFGS: 79 23:36:16 -157.648311 0.0080 BFGS: 80 23:36:16 -157.648321 0.0009 BFGS: 81 23:36:17 -157.648322 0.0001 BFGS: 82 23:36:17 -157.648322 0.0000 BFGS: 83 23:36:17 -157.648322 0.0000 BFGS: 84 23:36:17 -157.648322 0.0000 BFGS: 85 23:36:17 -157.648322 0.0000 BFGS: 86 23:36:17 -157.648322 0.0000 BFGS: 87 23:36:17 -157.648322 0.0000 Minimization converged after 87 steps. Maximum force component: 1.922273617885923e-09 eV/Angstrom Maximum stress component: 1.134198825174331e-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 = [[2.75596292e-01 0.00000000e+00 4.62223187e-33] [7.24403708e-01 0.00000000e+00 5.00000000e-01] [7.75596292e-01 5.00000000e-01 4.62223187e-33] [2.24403708e-01 5.00000000e-01 5.00000000e-01] [2.91540966e-36 8.81702300e-01 2.50000000e-01] [0.00000000e+00 1.18297700e-01 7.50000000e-01] [5.00000000e-01 3.81702300e-01 2.50000000e-01] [5.00000000e-01 6.18297700e-01 7.50000000e-01] [6.87012908e-01 2.08012216e-01 9.07442745e-01] [3.12987092e-01 7.91987784e-01 4.07442745e-01] [3.12987092e-01 2.08012216e-01 5.92557255e-01] [6.87012908e-01 7.91987784e-01 9.25572555e-02] [1.87012908e-01 7.08012216e-01 9.07442745e-01] [8.12987092e-01 2.91987784e-01 4.07442745e-01] [8.12987092e-01 7.08012216e-01 5.92557255e-01] [1.87012908e-01 2.91987784e-01 9.25572555e-02] [8.05712434e-01 1.54748201e-01 6.40479017e-01] [1.94287566e-01 8.45251799e-01 1.40479017e-01] [1.94287566e-01 1.54748201e-01 8.59520983e-01] [8.05712434e-01 8.45251799e-01 3.59520983e-01] [3.05712434e-01 6.54748201e-01 6.40479017e-01] [6.94287566e-01 3.45251799e-01 1.40479017e-01] [6.94287566e-01 6.54748201e-01 8.59520983e-01] [3.05712434e-01 3.45251799e-01 3.59520983e-01]] cellpar = Cell([7.6908852442017, 8.632229627767622, 4.640482601732706]) forces = [[ 1.92227362e-09 0.00000000e+00 0.00000000e+00] [-1.92227362e-09 0.00000000e+00 0.00000000e+00] [ 1.92227362e-09 0.00000000e+00 0.00000000e+00] [-1.92227362e-09 0.00000000e+00 -1.14396728e-31] [ 0.00000000e+00 -5.44979254e-10 0.00000000e+00] [ 0.00000000e+00 5.44979254e-10 0.00000000e+00] [ 0.00000000e+00 -5.44979254e-10 0.00000000e+00] [ 0.00000000e+00 5.44979254e-10 0.00000000e+00] [-1.79761258e-09 -8.30733181e-10 2.35808234e-10] [ 1.79761258e-09 8.30733181e-10 2.35808234e-10] [ 1.79761258e-09 -8.30733181e-10 -2.35808234e-10] [-1.79761258e-09 8.30733181e-10 -2.35808234e-10] [-1.79761258e-09 -8.30733181e-10 2.35808234e-10] [ 1.79761258e-09 8.30733181e-10 2.35808234e-10] [ 1.79761258e-09 -8.30733181e-10 -2.35808234e-10] [-1.79761258e-09 8.30733181e-10 -2.35808234e-10] [ 7.26207873e-10 -7.89420223e-10 -6.62750589e-10] [-7.26207873e-10 7.89420223e-10 -6.62750589e-10] [-7.26207873e-10 -7.89420223e-10 6.62750589e-10] [ 7.26207873e-10 7.89420223e-10 6.62750589e-10] [ 7.26207873e-10 -7.89420223e-10 -6.62750589e-10] [-7.26207873e-10 7.89420223e-10 -6.62750589e-10] [-7.26207873e-10 -7.89420223e-10 6.62750589e-10] [ 7.26207873e-10 7.89420223e-10 6.62750589e-10]] stress = [9.00975942e-12 1.13419883e-10 8.25609940e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.472673463833754 =============================================== ==== 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 23:36:18 -155.930288 1.1743 BFGS: 1 23:36:18 -156.019482 0.4729 BFGS: 2 23:36:18 -156.042493 0.4334 BFGS: 3 23:36:18 -156.112225 0.2305 BFGS: 4 23:36:18 -156.116666 0.2009 BFGS: 5 23:36:18 -156.128749 0.1600 BFGS: 6 23:36:18 -156.145660 0.2020 BFGS: 7 23:36:18 -156.159276 0.1673 BFGS: 8 23:36:18 -156.168452 0.0866 BFGS: 9 23:36:18 -156.173317 0.1380 BFGS: 10 23:36:18 -156.177106 0.1298 BFGS: 11 23:36:18 -156.185317 0.0940 BFGS: 12 23:36:18 -156.196445 0.1318 BFGS: 13 23:36:18 -156.205290 0.1820 BFGS: 14 23:36:19 -156.214479 0.2293 BFGS: 15 23:36:19 -156.227420 0.1986 BFGS: 16 23:36:19 -156.245118 0.2550 BFGS: 17 23:36:19 -156.263089 0.3055 BFGS: 18 23:36:19 -156.280933 0.3495 BFGS: 19 23:36:19 -156.298723 0.3901 BFGS: 20 23:36:19 -156.316316 0.4273 BFGS: 21 23:36:19 -156.333649 0.4617 BFGS: 22 23:36:19 -156.350636 0.4930 BFGS: 23 23:36:19 -156.367272 0.5214 BFGS: 24 23:36:19 -156.383598 0.5460 BFGS: 25 23:36:19 -156.399799 0.5665 BFGS: 26 23:36:19 -156.416169 0.5811 BFGS: 27 23:36:19 -156.434786 0.5932 BFGS: 28 23:36:19 -156.453421 0.5905 BFGS: 29 23:36:19 -156.474696 0.5787 BFGS: 30 23:36:19 -156.498928 0.5448 BFGS: 31 23:36:19 -156.527951 0.5325 BFGS: 32 23:36:19 -156.557940 0.5516 BFGS: 33 23:36:19 -156.601215 0.5680 BFGS: 34 23:36:19 -156.653735 0.5675 BFGS: 35 23:36:19 -156.720918 0.6070 BFGS: 36 23:36:19 -156.722544 2.9827 BFGS: 37 23:36:19 -156.801808 0.4887 BFGS: 38 23:36:19 -156.869515 0.6642 BFGS: 39 23:36:19 -156.988360 0.5687 BFGS: 40 23:36:19 -157.062259 0.7923 BFGS: 41 23:36:19 -157.111439 0.5910 BFGS: 42 23:36:19 -157.151595 0.3811 BFGS: 43 23:36:19 -157.186907 0.5591 BFGS: 44 23:36:19 -157.212580 0.3417 BFGS: 45 23:36:19 -157.228378 0.2370 BFGS: 46 23:36:19 -157.241471 0.1838 BFGS: 47 23:36:20 -157.255195 0.2733 BFGS: 48 23:36:20 -157.267319 0.2452 BFGS: 49 23:36:20 -157.291516 0.4058 BFGS: 50 23:36:20 -157.299715 0.3590 BFGS: 51 23:36:20 -157.306451 0.3869 BFGS: 52 23:36:20 -157.226154 1.8812 BFGS: 53 23:36:20 -157.327759 0.2427 BFGS: 54 23:36:20 -157.337225 0.4519 BFGS: 55 23:36:20 -157.350085 0.3788 BFGS: 56 23:36:20 -157.363479 0.3188 BFGS: 57 23:36:20 -157.375906 0.2568 BFGS: 58 23:36:20 -157.386345 0.1886 BFGS: 59 23:36:20 -157.394173 0.1198 BFGS: 60 23:36:20 -157.399068 0.1145 BFGS: 61 23:36:20 -157.401026 0.1324 BFGS: 62 23:36:20 -157.401507 0.1317 BFGS: 63 23:36:20 -157.403540 0.1286 BFGS: 64 23:36:20 -157.406940 0.1210 BFGS: 65 23:36:20 -157.411153 0.1529 BFGS: 66 23:36:20 -157.416062 0.1733 BFGS: 67 23:36:20 -157.421429 0.1797 BFGS: 68 23:36:20 -157.426961 0.1726 BFGS: 69 23:36:20 -157.432301 0.1526 BFGS: 70 23:36:20 -157.437020 0.1200 BFGS: 71 23:36:20 -157.440601 0.0745 BFGS: 72 23:36:20 -157.442267 0.0399 BFGS: 73 23:36:20 -157.442367 0.0388 BFGS: 74 23:36:20 -157.442455 0.0382 BFGS: 75 23:36:20 -157.442503 0.0387 BFGS: 76 23:36:20 -157.442734 0.0409 BFGS: 77 23:36:21 -157.443217 0.0557 BFGS: 78 23:36:21 -157.444370 0.0823 BFGS: 79 23:36:21 -157.445790 0.0868 BFGS: 80 23:36:21 -157.447236 0.0707 BFGS: 81 23:36:21 -157.448218 0.0273 BFGS: 82 23:36:21 -157.448324 0.0050 BFGS: 83 23:36:21 -157.448322 0.0014 BFGS: 84 23:36:21 -157.448319 0.0008 BFGS: 85 23:36:21 -157.448318 0.0002 BFGS: 86 23:36:21 -157.448319 0.0000 BFGS: 87 23:36:21 -157.448319 0.0000 BFGS: 88 23:36:21 -157.448319 0.0000 BFGS: 89 23:36:21 -157.448319 0.0000 BFGS: 90 23:36:21 -157.448319 0.0000 BFGS: 91 23:36:21 -157.448319 0.0000 BFGS: 92 23:36:21 -157.448319 0.0000 BFGS: 93 23:36:21 -157.448319 0.0000 Minimization converged after 93 steps. Maximum force component: 3.0269731151481777e-09 eV/Angstrom Maximum stress component: 1.554014003786227e-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 = [[0.75683128 0. 0. ] [0.24316872 0. 0.5 ] [0.25683128 0.5 0. ] [0.74316872 0.5 0.5 ] [0. 0.63588113 0.25 ] [0. 0.36411887 0.75 ] [0.5 0.13588113 0.25 ] [0.5 0.86411887 0.75 ] [0.64280199 0.20728955 0.56129276] [0.35719801 0.79271045 0.06129276] [0.35719801 0.20728955 0.93870724] [0.64280199 0.79271045 0.43870724] [0.14280199 0.70728955 0.56129276] [0.85719801 0.29271045 0.06129276] [0.85719801 0.70728955 0.93870724] [0.14280199 0.29271045 0.43870724] [0.38154761 0.15973522 0.4382966 ] [0.61845239 0.84026478 0.9382966 ] [0.61845239 0.15973522 0.0617034 ] [0.38154761 0.84026478 0.5617034 ] [0.88154761 0.65973522 0.4382966 ] [0.11845239 0.34026478 0.9382966 ] [0.11845239 0.65973522 0.0617034 ] [0.88154761 0.34026478 0.5617034 ]] cellpar = Cell([4.62722084745241, 8.775484316749504, 7.912593796796929]) forces = [[-7.00012606e-10 0.00000000e+00 0.00000000e+00] [ 7.00012606e-10 0.00000000e+00 0.00000000e+00] [-7.00012606e-10 0.00000000e+00 0.00000000e+00] [ 7.00012606e-10 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 -4.06875618e-10 0.00000000e+00] [ 0.00000000e+00 4.06875618e-10 0.00000000e+00] [ 0.00000000e+00 -4.06875618e-10 0.00000000e+00] [ 0.00000000e+00 4.06875618e-10 0.00000000e+00] [-1.55059318e-09 4.90951727e-10 -8.75878844e-10] [ 1.55059318e-09 -4.90951727e-10 -8.75878844e-10] [ 1.55059318e-09 4.90951727e-10 8.75878844e-10] [-1.55059318e-09 -4.90951727e-10 8.75878844e-10] [-1.55059318e-09 4.90951727e-10 -8.75878844e-10] [ 1.55059318e-09 -4.90951727e-10 -8.75878844e-10] [ 1.55059318e-09 4.90951727e-10 8.75878844e-10] [-1.55059318e-09 -4.90951727e-10 8.75878844e-10] [ 3.02697312e-09 3.01986188e-10 -2.92472532e-09] [-3.02697312e-09 -3.01986188e-10 -2.92472532e-09] [-3.02697312e-09 3.01986188e-10 2.92472532e-09] [ 3.02697312e-09 -3.01986188e-10 2.92472532e-09] [ 3.02697312e-09 3.01986188e-10 -2.92472532e-09] [-3.02697312e-09 -3.01986188e-10 -2.92472532e-09] [-3.02697312e-09 3.01986188e-10 2.92472532e-09] [ 3.02697312e-09 -3.01986188e-10 2.92472532e-09]] stress = [ 4.22868859e-11 -1.86783801e-11 1.55401400e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.464339990322451 =============================================== 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