element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC48_68_cegh_i Parameter names: ['a', 'b/a', 'c/a', 'x2', 'z3', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.8695', '1.0720249', '1.4377025', '0.71230122', '0.13608551', '0.87332086', '0.69524043', '0.81421574', '0.12862622'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0. 0.25 ] [0.21230122 0. 0. ] [0. 0. 0.61391449] [0.25 0.25 0.62332086] [0.69524043 0.06421574 0.87862622]] spacegroup = 68 cell = [[7.8695, 0, 0], [0, 8.4363, 0], [0, 0, 11.314]] ========================================= Step Time Energy fmax BFGS: 0 16:08:00 -300.916810 1.748531 BFGS: 1 16:08:01 -301.586466 1.118049 BFGS: 2 16:08:02 -302.585949 2.513838 BFGS: 3 16:08:02 -303.294184 1.339727 BFGS: 4 16:08:04 -303.648014 2.894183 BFGS: 5 16:08:05 -304.241726 1.000140 BFGS: 6 16:08:06 -304.438143 0.828687 BFGS: 7 16:08:07 -304.684181 0.479826 BFGS: 8 16:08:08 -304.730852 0.429015 BFGS: 9 16:08:09 -304.788009 0.357441 BFGS: 10 16:08:10 -304.874207 0.288790 BFGS: 11 16:08:11 -304.890099 0.214801 BFGS: 12 16:08:12 -304.891545 0.158616 BFGS: 13 16:08:13 -304.892168 0.159680 BFGS: 14 16:08:14 -304.898950 0.152571 BFGS: 15 16:08:15 -304.902784 0.187949 BFGS: 16 16:08:16 -304.905585 0.114792 BFGS: 17 16:08:17 -304.907325 0.088633 BFGS: 18 16:08:17 -304.908944 0.094449 BFGS: 19 16:08:17 -304.911772 0.202641 BFGS: 20 16:08:17 -304.914823 0.252212 BFGS: 21 16:08:17 -304.918042 0.268102 BFGS: 22 16:08:18 -304.921236 0.266191 BFGS: 23 16:08:18 -304.924260 0.255703 BFGS: 24 16:08:18 -304.927093 0.242406 BFGS: 25 16:08:18 -304.929773 0.233645 BFGS: 26 16:08:18 -304.933258 0.214659 BFGS: 27 16:08:18 -304.938360 0.193220 BFGS: 28 16:08:18 -304.949144 0.161344 BFGS: 29 16:08:18 -304.958097 0.169267 BFGS: 30 16:08:19 -304.963914 0.188513 BFGS: 31 16:08:19 -304.969571 0.215293 BFGS: 32 16:08:19 -304.974878 0.311028 BFGS: 33 16:08:19 -304.980595 0.408529 BFGS: 34 16:08:19 -304.986564 0.501927 BFGS: 35 16:08:19 -304.992768 0.593074 BFGS: 36 16:08:20 -304.998999 0.678671 BFGS: 37 16:08:20 -305.007503 0.761226 BFGS: 38 16:08:20 -305.022547 0.777497 BFGS: 39 16:08:20 -305.030875 0.822715 BFGS: 40 16:08:20 -305.036158 0.760342 BFGS: 41 16:08:21 -305.040897 0.744761 BFGS: 42 16:08:21 -305.076233 0.664992 BFGS: 43 16:08:21 -305.111447 0.550998 BFGS: 44 16:08:22 -305.142931 0.551020 BFGS: 45 16:08:23 -305.173256 0.474265 BFGS: 46 16:08:24 -305.203096 0.458738 BFGS: 47 16:08:26 -305.232734 0.426161 BFGS: 48 16:08:28 -305.261912 0.403663 BFGS: 49 16:08:29 -305.290139 0.382534 BFGS: 50 16:08:31 -305.317035 0.367961 BFGS: 51 16:08:31 -305.342177 0.358928 BFGS: 52 16:08:33 -305.365287 0.356397 BFGS: 53 16:08:33 -305.386073 0.359715 BFGS: 54 16:08:34 -305.404360 0.368322 BFGS: 55 16:08:34 -305.419966 0.381536 BFGS: 56 16:08:35 -305.435702 0.398196 BFGS: 57 16:08:35 -305.448601 0.416048 BFGS: 58 16:08:36 -305.458509 0.433375 BFGS: 59 16:08:38 -305.470359 0.450200 BFGS: 60 16:08:40 -305.479918 0.459712 BFGS: 61 16:08:41 -305.485675 0.453367 BFGS: 62 16:08:43 -305.505066 0.589184 BFGS: 63 16:08:44 -305.539738 0.419250 BFGS: 64 16:08:44 -305.556119 0.316811 BFGS: 65 16:08:45 -305.568234 0.234542 BFGS: 66 16:08:45 -305.574890 0.170465 BFGS: 67 16:08:46 -305.577902 0.147583 BFGS: 68 16:08:46 -305.578741 0.176003 BFGS: 69 16:08:46 -305.579150 0.202318 BFGS: 70 16:08:47 -305.579474 0.220338 BFGS: 71 16:08:47 -305.579936 0.244753 BFGS: 72 16:08:48 -305.580864 0.286781 BFGS: 73 16:08:48 -305.582348 0.346580 BFGS: 74 16:08:49 -305.583807 0.389376 BFGS: 75 16:08:49 -305.584837 0.402549 BFGS: 76 16:08:49 -305.585211 0.386199 BFGS: 77 16:08:50 -305.585684 0.360991 BFGS: 78 16:08:50 -305.586627 0.326237 BFGS: 79 16:08:51 -305.588828 0.272994 BFGS: 80 16:08:51 -305.591377 0.235810 BFGS: 81 16:08:52 -305.593695 0.213710 BFGS: 82 16:08:53 -305.595726 0.200837 BFGS: 83 16:08:53 -305.597284 0.197783 BFGS: 84 16:08:54 -305.598155 0.208551 BFGS: 85 16:08:55 -305.598206 0.215709 BFGS: 86 16:08:55 -305.598210 0.220443 BFGS: 87 16:08:56 -305.598204 0.224720 BFGS: 88 16:08:57 -305.598200 0.226285 BFGS: 89 16:08:57 -305.598192 0.228965 BFGS: 90 16:08:58 -305.598189 0.229997 BFGS: 91 16:08:58 -305.598182 0.233652 BFGS: 92 16:08:59 -305.598178 0.238316 BFGS: 93 16:09:00 -305.598187 0.246581 BFGS: 94 16:09:00 -305.598240 0.259382 BFGS: 95 16:09:01 -305.598429 0.280052 BFGS: 96 16:09:02 -305.598999 0.312269 BFGS: 97 16:09:02 -305.600593 0.361007 BFGS: 98 16:09:03 -305.604425 0.421596 BFGS: 99 16:09:03 -305.609887 0.458319 BFGS: 100 16:09:04 -305.616704 0.472950 BFGS: 101 16:09:04 -305.624624 0.469783 BFGS: 102 16:09:05 -305.633329 0.451353 BFGS: 103 16:09:06 -305.642451 0.419247 BFGS: 104 16:09:06 -305.651568 0.374617 BFGS: 105 16:09:07 -305.660203 0.318383 BFGS: 106 16:09:07 -305.667847 0.251228 BFGS: 107 16:09:08 -305.673972 0.173391 BFGS: 108 16:09:08 -305.677762 0.092377 BFGS: 109 16:09:08 -305.679285 0.009469 BFGS: 110 16:09:09 -305.679320 0.003481 BFGS: 111 16:09:09 -305.679337 0.000513 BFGS: 112 16:09:10 -305.679335 0.000222 BFGS: 113 16:09:10 -305.679334 0.000015 BFGS: 114 16:09:11 -305.679334 0.000002 BFGS: 115 16:09:11 -305.679334 0.000001 BFGS: 116 16:09:12 -305.679334 0.000000 BFGS: 117 16:09:12 -305.679334 0.000000 Minimization converged after 117 steps. Maximum force component: 4.752243266418809e-09 eV/Angstrom Maximum stress component: 1.726918368465752e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 7.33490842e-34 2.50000000e-01] [2.50000000e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 0.00000000e+00 7.50000000e-01] [7.50000000e-01 5.00000000e-01 7.50000000e-01] [7.50000000e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 0.00000000e+00 2.50000000e-01] [2.50000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 3.00017016e-33 7.50000000e-01] [2.32490460e-01 1.02488450e-36 0.00000000e+00] [2.67509540e-01 5.00000000e-01 8.10356418e-37] [7.67509540e-01 0.00000000e+00 3.29138418e-37] [7.32490460e-01 5.00000000e-01 0.00000000e+00] [7.67509540e-01 5.00000000e-01 5.00000000e-01] [7.32490460e-01 1.93827998e-36 5.00000000e-01] [2.32490460e-01 5.00000000e-01 5.00000000e-01] [2.67509540e-01 2.58939365e-36 5.00000000e-01] [1.00000000e+00 0.00000000e+00 6.43614706e-01] [5.00000000e-01 5.00000000e-01 6.43614706e-01] [1.00000000e+00 0.00000000e+00 3.56385294e-01] [5.00000000e-01 5.00000000e-01 3.56385294e-01] [1.00000000e+00 5.00000000e-01 8.56385294e-01] [5.00000000e-01 0.00000000e+00 8.56385294e-01] [1.00000000e+00 5.00000000e-01 1.43614706e-01] [5.00000000e-01 0.00000000e+00 1.43614706e-01] [2.50000000e-01 2.50000000e-01 6.30109441e-01] [7.50000000e-01 2.50000000e-01 3.69890559e-01] [7.50000000e-01 2.50000000e-01 8.69890559e-01] [2.50000000e-01 2.50000000e-01 1.30109441e-01] [7.50000000e-01 7.50000000e-01 6.30109441e-01] [2.50000000e-01 7.50000000e-01 3.69890559e-01] [2.50000000e-01 7.50000000e-01 8.69890559e-01] [7.50000000e-01 7.50000000e-01 1.30109441e-01] [6.97557104e-01 6.95858239e-02 8.73351623e-01] [8.02442896e-01 4.30414176e-01 8.73351623e-01] [3.02442896e-01 6.95858239e-02 1.26648377e-01] [1.97557104e-01 4.30414176e-01 1.26648377e-01] [3.02442896e-01 4.30414176e-01 6.26648377e-01] [1.97557104e-01 6.95858239e-02 6.26648377e-01] [6.97557104e-01 4.30414176e-01 3.73351623e-01] [8.02442896e-01 6.95858239e-02 3.73351623e-01] [1.97557104e-01 5.69585824e-01 8.73351623e-01] [3.02442896e-01 9.30414176e-01 8.73351623e-01] [8.02442896e-01 5.69585824e-01 1.26648377e-01] [6.97557104e-01 9.30414176e-01 1.26648377e-01] [8.02442896e-01 9.30414176e-01 6.26648377e-01] [6.97557104e-01 5.69585824e-01 6.26648377e-01] [1.97557104e-01 9.30414176e-01 3.73351623e-01] [3.02442896e-01 5.69585824e-01 3.73351623e-01]] cellpar = Cell([7.458251981238972, 8.7051287560093, 11.557395917293952]) forces = [[ 0.00000000e+00 -9.88867548e-28 -1.45874845e-28] [ 3.76545498e-28 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 -8.78993376e-28 -1.27640489e-28] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.88272749e-28 -8.78993376e-28 -2.91749690e-28] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 -8.78993376e-28 2.91749690e-28] [ 3.76545498e-28 0.00000000e+00 1.82343556e-29] [ 2.02731328e-09 1.37342715e-29 0.00000000e+00] [-2.02731328e-09 -6.86713575e-30 0.00000000e+00] [-2.02731328e-09 0.00000000e+00 0.00000000e+00] [ 2.02731328e-09 0.00000000e+00 0.00000000e+00] [-2.02731328e-09 0.00000000e+00 0.00000000e+00] [ 2.02731328e-09 6.86713575e-30 -3.64687112e-29] [ 2.02731328e-09 1.37342715e-29 -1.45874845e-28] [-2.02731328e-09 -1.37342715e-29 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.49495512e-09] [ 0.00000000e+00 0.00000000e+00 1.49495512e-09] [ 0.00000000e+00 0.00000000e+00 -1.49495512e-09] [ 0.00000000e+00 0.00000000e+00 -1.49495512e-09] [ 0.00000000e+00 0.00000000e+00 -1.49495512e-09] [ 0.00000000e+00 0.00000000e+00 -1.49495512e-09] [ 0.00000000e+00 0.00000000e+00 1.49495512e-09] [ 0.00000000e+00 0.00000000e+00 1.49495512e-09] [ 4.11846639e-29 1.37342715e-29 -3.57629453e-10] [-4.11846639e-29 -2.33482616e-28 3.57629453e-10] [-4.11846639e-29 -1.09874172e-28 3.57629453e-10] [ 1.17670468e-29 5.49370860e-29 -3.57629453e-10] [-1.76505702e-29 3.29622516e-28 -3.57629453e-10] [ 4.11846639e-29 -2.74685430e-28 3.57629453e-10] [ 1.76505702e-29 1.92279801e-28 3.57629453e-10] [-3.82429022e-29 1.51076987e-28 -3.57629453e-10] [-3.92784369e-09 -4.75224327e-09 3.52094527e-09] [ 3.92784369e-09 4.75224327e-09 3.52094527e-09] [ 3.92784369e-09 -4.75224327e-09 -3.52094527e-09] [-3.92784369e-09 4.75224327e-09 -3.52094527e-09] [ 3.92784369e-09 4.75224327e-09 -3.52094527e-09] [-3.92784369e-09 -4.75224327e-09 -3.52094527e-09] [-3.92784369e-09 4.75224327e-09 3.52094527e-09] [ 3.92784369e-09 -4.75224327e-09 3.52094527e-09] [-3.92784369e-09 -4.75224327e-09 3.52094527e-09] [ 3.92784369e-09 4.75224327e-09 3.52094527e-09] [ 3.92784369e-09 -4.75224327e-09 -3.52094527e-09] [-3.92784369e-09 4.75224327e-09 -3.52094527e-09] [ 3.92784369e-09 4.75224327e-09 -3.52094527e-09] [-3.92784369e-09 -4.75224327e-09 -3.52094527e-09] [-3.92784369e-09 4.75224327e-09 3.52094527e-09] [ 3.92784369e-09 -4.75224327e-09 3.52094527e-09]] stress = [1.72691837e-10 1.79388566e-11 1.39082739e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.272312833785803 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0