element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC24_15_aef_f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.1635', '0.72900076', '0.92398441', '153.4978', '0.93326629', '0.62687248', '0.80268559', '0.043703146', '0.5600194', '0.64096423', '0.66369039'] 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. 0. 0. ] [0. 0.06673371 0.25 ] [0.87312752 0.30268559 0.95629685] [0.4399806 0.64096423 0.33630961]] spacegroup = 15 cell = [[11.1635, 0, 0], [0, 8.1382, 0], [-9.2309817169148, 0, 4.6028402700925]] ========================================= Step Time Energy fmax BFGS: 0 23:10:38 -156.414650 2.2674 BFGS: 1 23:10:38 -156.223871 3.3914 BFGS: 2 23:10:38 -156.524785 1.2154 BFGS: 3 23:10:38 -156.581171 3.3117 BFGS: 4 23:10:38 -156.638889 0.7590 BFGS: 5 23:10:38 -156.664901 0.5477 BFGS: 6 23:10:38 -156.686751 0.4734 BFGS: 7 23:10:38 -156.692146 0.2007 BFGS: 8 23:10:38 -156.700458 0.2353 BFGS: 9 23:10:38 -156.715249 0.2667 BFGS: 10 23:10:38 -156.719810 0.2548 BFGS: 11 23:10:38 -156.727091 0.1976 BFGS: 12 23:10:38 -156.734734 0.2328 BFGS: 13 23:10:38 -156.742678 0.3554 BFGS: 14 23:10:38 -156.752755 0.1412 BFGS: 15 23:10:38 -156.756719 0.1218 BFGS: 16 23:10:38 -156.764658 0.1749 BFGS: 17 23:10:39 -156.776288 0.3111 BFGS: 18 23:10:39 -156.787806 0.3819 BFGS: 19 23:10:39 -156.799034 0.4088 BFGS: 20 23:10:39 -156.809170 0.4005 BFGS: 21 23:10:39 -156.816912 0.2727 BFGS: 22 23:10:39 -156.818802 0.0761 BFGS: 23 23:10:39 -156.818451 0.3441 BFGS: 24 23:10:39 -156.820104 0.0677 BFGS: 25 23:10:39 -156.820642 0.0728 BFGS: 26 23:10:39 -156.821279 0.0731 BFGS: 27 23:10:39 -156.822396 0.0860 BFGS: 28 23:10:39 -156.825002 0.1382 BFGS: 29 23:10:39 -156.828874 0.1722 BFGS: 30 23:10:39 -156.833517 0.1817 BFGS: 31 23:10:39 -156.838632 0.1736 BFGS: 32 23:10:39 -156.843242 0.1523 BFGS: 33 23:10:39 -156.849280 0.1262 BFGS: 34 23:10:39 -156.855788 0.1381 BFGS: 35 23:10:39 -156.860315 0.0977 BFGS: 36 23:10:39 -156.863285 0.0697 BFGS: 37 23:10:39 -156.865657 0.0820 BFGS: 38 23:10:39 -156.867277 0.0962 BFGS: 39 23:10:39 -156.868761 0.0845 BFGS: 40 23:10:39 -156.870481 0.0697 BFGS: 41 23:10:39 -156.871633 0.0525 BFGS: 42 23:10:40 -156.872087 0.0575 BFGS: 43 23:10:40 -156.872425 0.0514 BFGS: 44 23:10:40 -156.872851 0.0486 BFGS: 45 23:10:40 -156.873496 0.0481 BFGS: 46 23:10:40 -156.874283 0.0484 BFGS: 47 23:10:40 -156.875036 0.0512 BFGS: 48 23:10:40 -156.875741 0.0677 BFGS: 49 23:10:40 -156.876636 0.0767 BFGS: 50 23:10:40 -156.878080 0.0812 BFGS: 51 23:10:40 -156.879849 0.0845 BFGS: 52 23:10:40 -156.881876 0.0924 BFGS: 53 23:10:40 -156.884049 0.0927 BFGS: 54 23:10:40 -156.886254 0.0870 BFGS: 55 23:10:40 -156.888364 0.0763 BFGS: 56 23:10:40 -156.890253 0.0645 BFGS: 57 23:10:40 -156.891800 0.0494 BFGS: 58 23:10:40 -156.892896 0.0543 BFGS: 59 23:10:40 -156.893427 0.0589 BFGS: 60 23:10:40 -156.893525 0.0586 BFGS: 61 23:10:40 -156.894141 0.0575 BFGS: 62 23:10:40 -156.894847 0.0586 BFGS: 63 23:10:40 -156.896596 0.1096 BFGS: 64 23:10:40 -156.899018 0.1385 BFGS: 65 23:10:40 -156.901545 0.1464 BFGS: 66 23:10:41 -156.903736 0.1350 BFGS: 67 23:10:41 -156.905487 0.1200 BFGS: 68 23:10:41 -156.906960 0.0986 BFGS: 69 23:10:41 -156.908101 0.0813 BFGS: 70 23:10:41 -156.909036 0.0551 BFGS: 71 23:10:41 -156.909658 0.0454 BFGS: 72 23:10:41 -156.910121 0.0131 BFGS: 73 23:10:41 -156.910301 0.0315 BFGS: 74 23:10:41 -156.910298 0.0029 BFGS: 75 23:10:41 -156.910299 0.0008 BFGS: 76 23:10:41 -156.910300 0.0010 BFGS: 77 23:10:41 -156.910300 0.0007 BFGS: 78 23:10:41 -156.910300 0.0000 BFGS: 79 23:10:41 -156.910300 0.0000 BFGS: 80 23:10:41 -156.910300 0.0000 BFGS: 81 23:10:41 -156.910300 0.0000 BFGS: 82 23:10:41 -156.910300 0.0000 BFGS: 83 23:10:41 -156.910300 0.0000 BFGS: 84 23:10:41 -156.910300 0.0000 Minimization converged after 84 steps. Maximum force component: 1.9703851297177634e-09 eV/Angstrom Maximum stress component: 5.544389565870297e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [3.16910250e-16 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.98073361e-16 5.10390244e-02 2.50000000e-01] [5.00000000e-01 5.51039024e-01 2.50000000e-01] [1.00000000e+00 9.48960976e-01 7.50000000e-01] [5.00000000e-01 4.48960976e-01 7.50000000e-01] [8.90611400e-01 3.17234348e-01 9.86933750e-01] [1.09388600e-01 3.17234348e-01 5.13066250e-01] [3.90611400e-01 8.17234348e-01 9.86933750e-01] [6.09388600e-01 8.17234348e-01 5.13066250e-01] [1.09388600e-01 6.82765652e-01 1.30662503e-02] [8.90611400e-01 6.82765652e-01 4.86933750e-01] [6.09388600e-01 1.82765652e-01 1.30662503e-02] [3.90611400e-01 1.82765652e-01 4.86933750e-01] [4.30584837e-01 6.37179344e-01 3.20981754e-01] [5.69415163e-01 6.37179344e-01 1.79018246e-01] [9.30584837e-01 1.37179344e-01 3.20981754e-01] [6.94151628e-02 1.37179344e-01 1.79018246e-01] [5.69415163e-01 3.62820656e-01 6.79018246e-01] [4.30584837e-01 3.62820656e-01 8.20981754e-01] [6.94151628e-02 8.62820656e-01 6.79018246e-01] [9.30584837e-01 8.62820656e-01 8.20981754e-01]] cellpar = Cell([[11.2104726236007, -1.9532302389561858e-18, -0.23052074757820704], [-9.78441535943273e-19, 7.397373852537319, 1.8575319678468066e-17], [-9.360590479667323, 1.2258105865971111e-17, 4.787632504219399]]) forces = [[ 1.28364601e-26 -7.46943876e-28 -2.11992255e-27] [ 1.60175094e-27 1.49388775e-27 4.31054886e-28] [-9.45178097e-28 -1.86735969e-28 4.83427342e-28] [ 9.45178097e-28 -1.23775238e-45 -4.83427342e-28] [-1.26760850e-28 9.58358125e-10 2.40650384e-27] [-1.26760850e-28 9.58358125e-10 2.40650384e-27] [ 1.26760850e-28 -9.58358125e-10 -2.40650384e-27] [ 1.26760850e-28 -9.58358125e-10 -2.40650384e-27] [-4.96212289e-10 -4.67390052e-10 3.67421544e-10] [ 4.96212289e-10 -4.67390052e-10 -3.67421544e-10] [-4.96212289e-10 -4.67390052e-10 3.67421544e-10] [ 4.96212289e-10 -4.67390052e-10 -3.67421544e-10] [ 4.96212289e-10 4.67390052e-10 -3.67421544e-10] [-4.96212289e-10 4.67390052e-10 3.67421544e-10] [ 4.96212289e-10 4.67390052e-10 -3.67421544e-10] [-4.96212289e-10 4.67390052e-10 3.67421544e-10] [-1.97038513e-09 -1.69216772e-09 6.84178978e-10] [ 1.97038513e-09 -1.69216772e-09 -6.84178978e-10] [-1.97038513e-09 -1.69216772e-09 6.84178978e-10] [ 1.97038513e-09 -1.69216772e-09 -6.84178978e-10] [ 1.97038513e-09 1.69216772e-09 -6.84178978e-10] [-1.97038513e-09 1.69216772e-09 6.84178978e-10] [ 1.97038513e-09 1.69216772e-09 -6.84178978e-10] [-1.97038513e-09 1.69216772e-09 6.84178978e-10]] stress = [ 1.95017108e-11 3.16403597e-11 -1.05426251e-11 -1.12496389e-27 -5.54438957e-11 -5.86801763e-27] energy per atom = -6.441922556338586 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0