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 15:07:34 -155.632752 0.546474 BFGS: 1 15:07:34 -155.647204 0.551836 BFGS: 2 15:07:34 -155.709096 0.562197 BFGS: 3 15:07:34 -155.755734 0.583073 BFGS: 4 15:07:34 -155.792317 0.451957 BFGS: 5 15:07:34 -155.812078 0.200589 BFGS: 6 15:07:34 -155.821676 0.239382 BFGS: 7 15:07:34 -155.830062 0.215916 BFGS: 8 15:07:34 -155.855045 0.328630 BFGS: 9 15:07:34 -155.868404 0.237681 BFGS: 10 15:07:34 -155.878295 0.273847 BFGS: 11 15:07:34 -155.889248 0.272506 BFGS: 12 15:07:34 -155.910984 0.453484 BFGS: 13 15:07:34 -155.940100 0.619552 BFGS: 14 15:07:34 -155.970654 0.662167 BFGS: 15 15:07:34 -156.003245 0.630178 BFGS: 16 15:07:34 -156.040686 0.551683 BFGS: 17 15:07:34 -156.075779 0.475307 BFGS: 18 15:07:34 -156.108772 0.380417 BFGS: 19 15:07:35 -156.141902 0.356547 BFGS: 20 15:07:35 -156.178877 0.365024 BFGS: 21 15:07:35 -156.213334 0.382729 BFGS: 22 15:07:35 -156.249265 0.417341 BFGS: 23 15:07:35 -156.285831 0.443636 BFGS: 24 15:07:35 -156.323503 0.460865 BFGS: 25 15:07:35 -156.361327 0.471214 BFGS: 26 15:07:35 -156.399139 0.502489 BFGS: 27 15:07:35 -156.436906 0.521298 BFGS: 28 15:07:35 -156.478027 0.544882 BFGS: 29 15:07:35 -156.513494 0.556887 BFGS: 30 15:07:35 -156.550624 0.525597 BFGS: 31 15:07:35 -156.579753 0.516826 BFGS: 32 15:07:35 -156.611318 0.459843 BFGS: 33 15:07:35 -156.640685 0.440585 BFGS: 34 15:07:35 -156.669948 0.581375 BFGS: 35 15:07:35 -156.693113 0.581339 BFGS: 36 15:07:35 -156.715920 0.578787 BFGS: 37 15:07:35 -156.740263 0.572219 BFGS: 38 15:07:35 -156.764688 0.563707 BFGS: 39 15:07:35 -156.791617 0.550696 BFGS: 40 15:07:35 -156.818245 0.536688 BFGS: 41 15:07:35 -156.848383 0.517606 BFGS: 42 15:07:35 -156.877041 0.499941 BFGS: 43 15:07:36 -156.909277 0.478940 BFGS: 44 15:07:36 -156.940213 0.460019 BFGS: 45 15:07:36 -156.974048 0.433935 BFGS: 46 15:07:36 -157.014014 0.391897 BFGS: 47 15:07:36 -157.060899 0.333966 BFGS: 48 15:07:36 -157.103065 0.311933 BFGS: 49 15:07:36 -157.155183 0.462445 BFGS: 50 15:07:36 -157.180152 0.365679 BFGS: 51 15:07:36 -157.203036 0.868486 BFGS: 52 15:07:36 -157.210616 1.239716 BFGS: 53 15:07:36 -157.227671 0.454290 BFGS: 54 15:07:36 -157.245894 0.362057 BFGS: 55 15:07:36 -157.259202 0.359804 BFGS: 56 15:07:36 -157.270500 0.382102 BFGS: 57 15:07:36 -157.283935 0.391565 BFGS: 58 15:07:37 -157.293811 0.428528 BFGS: 59 15:07:37 -157.303274 0.445904 BFGS: 60 15:07:37 -157.314374 0.380606 BFGS: 61 15:07:37 -157.327359 0.299918 BFGS: 62 15:07:37 -157.341599 0.273938 BFGS: 63 15:07:37 -157.352028 0.257483 BFGS: 64 15:07:37 -157.357699 0.223119 BFGS: 65 15:07:37 -157.363744 0.167840 BFGS: 66 15:07:38 -157.366470 0.154800 BFGS: 67 15:07:38 -157.373453 0.130644 BFGS: 68 15:07:38 -157.381264 0.133905 BFGS: 69 15:07:38 -157.389284 0.172708 BFGS: 70 15:07:38 -157.395994 0.187501 BFGS: 71 15:07:38 -157.401361 0.150398 BFGS: 72 15:07:38 -157.403454 0.105906 BFGS: 73 15:07:38 -157.404783 0.101087 BFGS: 74 15:07:38 -157.405641 0.096979 BFGS: 75 15:07:39 -157.406193 0.097841 BFGS: 76 15:07:39 -157.406511 0.101762 BFGS: 77 15:07:39 -157.406718 0.107073 BFGS: 78 15:07:39 -157.406913 0.111779 BFGS: 79 15:07:39 -157.407344 0.121961 BFGS: 80 15:07:39 -157.408366 0.151639 BFGS: 81 15:07:39 -157.410684 0.195749 BFGS: 82 15:07:39 -157.413775 0.199625 BFGS: 83 15:07:39 -157.416710 0.143789 BFGS: 84 15:07:39 -157.417960 0.065856 BFGS: 85 15:07:39 -157.418218 0.057831 BFGS: 86 15:07:39 -157.418278 0.060319 BFGS: 87 15:07:39 -157.418316 0.060127 BFGS: 88 15:07:39 -157.418327 0.059554 BFGS: 89 15:07:40 -157.418342 0.058143 BFGS: 90 15:07:40 -157.418344 0.058180 BFGS: 91 15:07:40 -157.418356 0.077993 BFGS: 92 15:07:40 -157.418381 0.105156 BFGS: 93 15:07:40 -157.418463 0.155681 BFGS: 94 15:07:40 -157.418689 0.234408 BFGS: 95 15:07:40 -157.419322 0.361451 BFGS: 96 15:07:40 -157.420975 0.549686 BFGS: 97 15:07:40 -157.423992 0.712983 BFGS: 98 15:07:40 -157.427765 0.785789 BFGS: 99 15:07:40 -157.432169 0.784029 BFGS: 100 15:07:40 -157.436943 0.715825 BFGS: 101 15:07:40 -157.441728 0.580894 BFGS: 102 15:07:40 -157.445978 0.362718 BFGS: 103 15:07:40 -157.448011 0.120743 BFGS: 104 15:07:40 -157.448269 0.059184 BFGS: 105 15:07:40 -157.448328 0.003518 BFGS: 106 15:07:40 -157.448320 0.000589 BFGS: 107 15:07:40 -157.448319 0.000086 BFGS: 108 15:07:41 -157.448319 0.000039 BFGS: 109 15:07:41 -157.448319 0.000006 BFGS: 110 15:07:41 -157.448319 0.000000 BFGS: 111 15:07:41 -157.448319 0.000000 BFGS: 112 15:07:41 -157.448319 0.000000 BFGS: 113 15:07:41 -157.448319 0.000000 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 15:07:43 -156.260194 5.896472 BFGS: 1 15:07:43 -156.364834 5.012835 BFGS: 2 15:07:43 -156.823729 1.871793 BFGS: 3 15:07:44 -156.903561 2.833804 BFGS: 4 15:07:44 -157.006401 0.506237 BFGS: 5 15:07:44 -157.032361 0.451579 BFGS: 6 15:07:44 -157.070373 0.302896 BFGS: 7 15:07:44 -157.080254 0.286611 BFGS: 8 15:07:44 -157.115414 0.265986 BFGS: 9 15:07:44 -157.147072 0.362743 BFGS: 10 15:07:44 -157.179199 0.453595 BFGS: 11 15:07:44 -157.211717 0.491666 BFGS: 12 15:07:44 -157.243815 0.494582 BFGS: 13 15:07:44 -157.274640 0.472561 BFGS: 14 15:07:44 -157.303483 0.433971 BFGS: 15 15:07:45 -157.329870 0.385037 BFGS: 16 15:07:45 -157.353594 0.332893 BFGS: 17 15:07:45 -157.376643 0.288554 BFGS: 18 15:07:45 -157.396333 0.292867 BFGS: 19 15:07:45 -157.416964 0.380730 BFGS: 20 15:07:45 -157.434667 0.374394 BFGS: 21 15:07:45 -157.451123 0.319242 BFGS: 22 15:07:45 -157.454375 1.013723 BFGS: 23 15:07:45 -157.457494 1.045045 BFGS: 24 15:07:45 -157.469048 0.309536 BFGS: 25 15:07:45 -157.478305 0.442576 BFGS: 26 15:07:45 -157.498546 0.252716 BFGS: 27 15:07:45 -157.505582 0.207542 BFGS: 28 15:07:45 -157.510295 0.162902 BFGS: 29 15:07:45 -157.520730 0.183813 BFGS: 30 15:07:45 -157.530955 0.189557 BFGS: 31 15:07:46 -157.541517 0.205162 BFGS: 32 15:07:46 -157.549321 0.198606 BFGS: 33 15:07:46 -157.556338 0.185585 BFGS: 34 15:07:46 -157.562116 0.157991 BFGS: 35 15:07:46 -157.567562 0.159562 BFGS: 36 15:07:46 -157.571069 0.147104 BFGS: 37 15:07:46 -157.575108 0.148169 BFGS: 38 15:07:46 -157.583450 0.137220 BFGS: 39 15:07:46 -157.588131 0.159356 BFGS: 40 15:07:46 -157.591832 0.165076 BFGS: 41 15:07:46 -157.598129 0.152117 BFGS: 42 15:07:46 -157.601351 0.133635 BFGS: 43 15:07:46 -157.604896 0.107848 BFGS: 44 15:07:46 -157.607086 0.092477 BFGS: 45 15:07:46 -157.609485 0.082734 BFGS: 46 15:07:46 -157.612635 0.089826 BFGS: 47 15:07:47 -157.616590 0.108333 BFGS: 48 15:07:47 -157.621223 0.124108 BFGS: 49 15:07:47 -157.626343 0.133593 BFGS: 50 15:07:47 -157.631701 0.135637 BFGS: 51 15:07:47 -157.636975 0.129941 BFGS: 52 15:07:47 -157.641746 0.115945 BFGS: 53 15:07:47 -157.645428 0.090813 BFGS: 54 15:07:47 -157.646847 0.052396 BFGS: 55 15:07:47 -157.646989 0.039388 BFGS: 56 15:07:47 -157.647098 0.040108 BFGS: 57 15:07:47 -157.647103 0.039914 BFGS: 58 15:07:47 -157.647117 0.038763 BFGS: 59 15:07:47 -157.647158 0.037243 BFGS: 60 15:07:47 -157.647316 0.032347 BFGS: 61 15:07:47 -157.647575 0.037846 BFGS: 62 15:07:47 -157.647902 0.035787 BFGS: 63 15:07:47 -157.648114 0.024099 BFGS: 64 15:07:47 -157.648172 0.011828 BFGS: 65 15:07:47 -157.648153 0.010366 BFGS: 66 15:07:47 -157.648129 0.010292 BFGS: 67 15:07:47 -157.648117 0.010221 BFGS: 68 15:07:47 -157.648114 0.010120 BFGS: 69 15:07:47 -157.648113 0.010038 BFGS: 70 15:07:47 -157.648112 0.009945 BFGS: 71 15:07:47 -157.648112 0.009833 BFGS: 72 15:07:47 -157.648111 0.009676 BFGS: 73 15:07:47 -157.648112 0.009438 BFGS: 74 15:07:47 -157.648115 0.011709 BFGS: 75 15:07:48 -157.648127 0.017633 BFGS: 76 15:07:48 -157.648157 0.025272 BFGS: 77 15:07:48 -157.648213 0.029521 BFGS: 78 15:07:48 -157.648275 0.022348 BFGS: 79 15:07:48 -157.648311 0.007966 BFGS: 80 15:07:48 -157.648321 0.000874 BFGS: 81 15:07:48 -157.648322 0.000097 BFGS: 82 15:07:48 -157.648322 0.000032 BFGS: 83 15:07:48 -157.648322 0.000015 BFGS: 84 15:07:48 -157.648322 0.000003 BFGS: 85 15:07:48 -157.648322 0.000000 BFGS: 86 15:07:48 -157.648322 0.000000 BFGS: 87 15:07:48 -157.648322 0.000000 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 15:07:50 -155.930288 1.174293 BFGS: 1 15:07:51 -156.019482 0.472899 BFGS: 2 15:07:51 -156.042493 0.433410 BFGS: 3 15:07:51 -156.112225 0.230468 BFGS: 4 15:07:51 -156.116666 0.200853 BFGS: 5 15:07:52 -156.128749 0.160043 BFGS: 6 15:07:52 -156.145660 0.201988 BFGS: 7 15:07:52 -156.159276 0.167297 BFGS: 8 15:07:52 -156.168452 0.086559 BFGS: 9 15:07:52 -156.173317 0.137986 BFGS: 10 15:07:52 -156.177106 0.129752 BFGS: 11 15:07:52 -156.185317 0.094019 BFGS: 12 15:07:52 -156.196445 0.131762 BFGS: 13 15:07:52 -156.205290 0.182038 BFGS: 14 15:07:52 -156.214479 0.229268 BFGS: 15 15:07:53 -156.227420 0.198620 BFGS: 16 15:07:53 -156.245118 0.254956 BFGS: 17 15:07:53 -156.263089 0.305478 BFGS: 18 15:07:54 -156.280933 0.349488 BFGS: 19 15:07:54 -156.298723 0.390085 BFGS: 20 15:07:54 -156.316316 0.427264 BFGS: 21 15:07:55 -156.333649 0.461658 BFGS: 22 15:07:55 -156.350636 0.493034 BFGS: 23 15:07:55 -156.367272 0.521387 BFGS: 24 15:07:56 -156.383598 0.546013 BFGS: 25 15:07:56 -156.399799 0.566453 BFGS: 26 15:07:56 -156.416169 0.581105 BFGS: 27 15:07:56 -156.434786 0.593177 BFGS: 28 15:07:57 -156.453421 0.590493 BFGS: 29 15:07:57 -156.474696 0.578686 BFGS: 30 15:07:57 -156.498928 0.544808 BFGS: 31 15:07:57 -156.527951 0.532468 BFGS: 32 15:07:58 -156.557940 0.551559 BFGS: 33 15:07:58 -156.601215 0.567991 BFGS: 34 15:07:58 -156.653735 0.567468 BFGS: 35 15:07:59 -156.720918 0.606975 BFGS: 36 15:07:59 -156.722544 2.982703 BFGS: 37 15:07:59 -156.801808 0.488701 BFGS: 38 15:07:59 -156.869515 0.664237 BFGS: 39 15:08:00 -156.988360 0.568702 BFGS: 40 15:08:00 -157.062259 0.792324 BFGS: 41 15:08:00 -157.111439 0.591029 BFGS: 42 15:08:00 -157.151595 0.381113 BFGS: 43 15:08:01 -157.186907 0.559086 BFGS: 44 15:08:01 -157.212580 0.341743 BFGS: 45 15:08:01 -157.228378 0.236952 BFGS: 46 15:08:01 -157.241471 0.183849 BFGS: 47 15:08:02 -157.255195 0.273332 BFGS: 48 15:08:02 -157.267319 0.245239 BFGS: 49 15:08:02 -157.291516 0.405790 BFGS: 50 15:08:03 -157.299715 0.358976 BFGS: 51 15:08:03 -157.306451 0.386904 BFGS: 52 15:08:03 -157.226154 1.881199 BFGS: 53 15:08:03 -157.327759 0.242652 BFGS: 54 15:08:04 -157.337225 0.451893 BFGS: 55 15:08:04 -157.350085 0.378821 BFGS: 56 15:08:04 -157.363479 0.318766 BFGS: 57 15:08:04 -157.375906 0.256809 BFGS: 58 15:08:04 -157.386345 0.188575 BFGS: 59 15:08:04 -157.394173 0.119811 BFGS: 60 15:08:04 -157.399068 0.114505 BFGS: 61 15:08:05 -157.401026 0.132438 BFGS: 62 15:08:05 -157.401507 0.131749 BFGS: 63 15:08:05 -157.403540 0.128559 BFGS: 64 15:08:05 -157.406940 0.120989 BFGS: 65 15:08:06 -157.411153 0.152866 BFGS: 66 15:08:06 -157.416062 0.173305 BFGS: 67 15:08:06 -157.421429 0.179704 BFGS: 68 15:08:06 -157.426961 0.172640 BFGS: 69 15:08:07 -157.432301 0.152602 BFGS: 70 15:08:07 -157.437020 0.119976 BFGS: 71 15:08:07 -157.440601 0.074459 BFGS: 72 15:08:07 -157.442267 0.039943 BFGS: 73 15:08:07 -157.442367 0.038783 BFGS: 74 15:08:08 -157.442455 0.038239 BFGS: 75 15:08:08 -157.442503 0.038742 BFGS: 76 15:08:08 -157.442734 0.040887 BFGS: 77 15:08:08 -157.443217 0.055729 BFGS: 78 15:08:08 -157.444370 0.082271 BFGS: 79 15:08:08 -157.445790 0.086846 BFGS: 80 15:08:08 -157.447236 0.070747 BFGS: 81 15:08:09 -157.448218 0.027270 BFGS: 82 15:08:09 -157.448324 0.005013 BFGS: 83 15:08:09 -157.448322 0.001411 BFGS: 84 15:08:09 -157.448319 0.000816 BFGS: 85 15:08:09 -157.448318 0.000248 BFGS: 86 15:08:09 -157.448319 0.000014 BFGS: 87 15:08:10 -157.448319 0.000011 BFGS: 88 15:08:10 -157.448319 0.000006 BFGS: 89 15:08:10 -157.448319 0.000001 BFGS: 90 15:08:10 -157.448319 0.000000 BFGS: 91 15:08:10 -157.448319 0.000000 BFGS: 92 15:08:11 -157.448319 0.000000 BFGS: 93 15:08:11 -157.448319 0.000000 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