element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP3_123_h_a Parameter names: ['a', 'c/a', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4116', '2.3361254', '0.80662489'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.5 0.5 0.80662489] [0. 0. 0. ]] spacegroup = 123 cell = [[2.4116, 0, 0], [0, 2.4116, 0], [0, 0, 5.6338]] ========================================= Step Time Energy fmax BFGS: 0 16:21:09 5.691505 7.877611 BFGS: 1 16:21:10 4.311551 6.677853 BFGS: 2 16:21:10 3.056694 5.774669 BFGS: 3 16:21:10 1.859823 5.671439 BFGS: 4 16:21:10 0.458917 8.355239 BFGS: 5 16:21:10 -1.877580 19.973187 BFGS: 6 16:21:10 -3.811309 4.113103 BFGS: 7 16:21:10 -4.136645 3.466343 BFGS: 8 16:21:10 -3.957265 19.138369 BFGS: 9 16:21:10 -4.933941 12.680634 BFGS: 10 16:21:10 -5.779170 4.352732 BFGS: 11 16:21:10 -6.324096 9.972980 BFGS: 12 16:21:10 -6.601922 12.475901 BFGS: 13 16:21:10 -6.827046 12.935624 BFGS: 14 16:21:10 -7.124247 12.452562 BFGS: 15 16:21:10 -7.544037 11.642860 BFGS: 16 16:21:10 -8.070284 10.705786 BFGS: 17 16:21:10 -8.618867 9.558471 BFGS: 18 16:21:10 -9.095819 9.028088 BFGS: 19 16:21:10 -9.641293 11.637374 BFGS: 20 16:21:10 -10.336852 8.833393 BFGS: 21 16:21:10 -10.079055 8.555230 BFGS: 22 16:21:10 -10.444826 3.894248 BFGS: 23 16:21:10 -10.460655 3.337587 BFGS: 24 16:21:10 -10.511974 2.763105 BFGS: 25 16:21:10 -10.552879 1.961610 BFGS: 26 16:21:10 -10.586337 2.301838 BFGS: 27 16:21:10 -10.620236 2.482935 BFGS: 28 16:21:10 -10.648595 1.371546 BFGS: 29 16:21:10 -10.663301 0.344298 BFGS: 30 16:21:10 -10.668451 0.210003 BFGS: 31 16:21:10 -10.672277 0.258042 BFGS: 32 16:21:10 -10.680534 0.516909 BFGS: 33 16:21:10 -10.702836 1.314980 BFGS: 34 16:21:10 -10.750396 2.556615 BFGS: 35 16:21:10 -10.837282 4.275162 BFGS: 36 16:21:10 -10.978155 6.385765 BFGS: 37 16:21:10 -11.183688 8.595725 BFGS: 38 16:21:10 -11.450041 10.278872 BFGS: 39 16:21:10 -11.744652 10.524315 BFGS: 40 16:21:10 -12.006549 9.775807 BFGS: 41 16:21:10 -11.853201 27.188284 BFGS: 42 16:21:10 -12.070523 8.904865 BFGS: 43 16:21:10 -12.104063 4.601275 BFGS: 44 16:21:10 -12.114471 8.577562 BFGS: 45 16:21:10 -12.135736 0.325698 BFGS: 46 16:21:10 -12.136382 0.555187 BFGS: 47 16:21:10 -12.136871 0.098177 BFGS: 48 16:21:10 -12.136873 0.094933 BFGS: 49 16:21:10 -12.136873 0.090097 BFGS: 50 16:21:10 -12.136873 0.066707 BFGS: 51 16:21:10 -12.136874 0.058701 BFGS: 52 16:21:10 -12.136877 0.048876 BFGS: 53 16:21:10 -12.136885 0.084565 BFGS: 54 16:21:10 -12.136905 0.210840 BFGS: 55 16:21:10 -12.136960 0.415113 BFGS: 56 16:21:10 -12.137107 0.754212 BFGS: 57 16:21:10 -12.137475 1.306639 BFGS: 58 16:21:10 -12.138285 2.227282 BFGS: 59 16:21:10 -12.139493 3.136158 BFGS: 60 16:21:10 -12.141314 3.572356 BFGS: 61 16:21:10 -12.144134 3.527364 BFGS: 62 16:21:10 -12.147991 3.095097 BFGS: 63 16:21:10 -12.152165 2.711982 BFGS: 64 16:21:10 -12.156238 2.448233 BFGS: 65 16:21:10 -12.160337 2.162799 BFGS: 66 16:21:11 -12.164193 2.197366 BFGS: 67 16:21:11 -12.169011 0.923972 BFGS: 68 16:21:11 -12.172133 2.189180 BFGS: 69 16:21:11 -12.175421 2.957799 BFGS: 70 16:21:11 -12.179006 3.420790 BFGS: 71 16:21:11 -12.183150 3.430706 BFGS: 72 16:21:11 -12.187791 2.956946 BFGS: 73 16:21:11 -12.192087 2.621356 BFGS: 74 16:21:11 -12.196363 2.099167 BFGS: 75 16:21:11 -12.199803 2.320348 BFGS: 76 16:21:11 -12.204207 0.474674 BFGS: 77 16:21:11 -12.206605 1.875891 BFGS: 78 16:21:11 -12.208633 2.571740 BFGS: 79 16:21:11 -12.211144 1.849739 BFGS: 80 16:21:11 -12.212610 0.023439 BFGS: 81 16:21:11 -12.212697 1.239229 BFGS: 82 16:21:11 -12.213006 0.018190 BFGS: 83 16:21:11 -12.213028 0.016508 BFGS: 84 16:21:11 -12.213031 0.011517 BFGS: 85 16:21:11 -12.213031 0.001580 BFGS: 86 16:21:11 -12.213031 0.000013 BFGS: 87 16:21:11 -12.213031 0.000005 BFGS: 88 16:21:11 -12.213031 0.000000 BFGS: 89 16:21:11 -12.213031 0.000000 Minimization converged after 89 steps. Maximum force component: 2.559464784007743e-09 eV/Angstrom Maximum stress component: 4.546640446757142e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'Si'] basis = [[0.5 0.5 0.85598713] [0.5 0.5 0.14401287] [0. 0. 0. ]] cellpar = Cell([[2.9410419995598254, -1.6234530268086528e-31, 6.613833219847585e-32], [-1.5058374553473736e-31, 2.9410419995598245, -2.5865075438449478e-17], [1.9123022162003007e-31, 1.3648649693559433e-17, 5.2795513960539004]]) forces = [[ 1.85605844e-29 6.59814520e-27 2.55946478e-09] [ 1.85605844e-29 -6.59814520e-27 -2.55946478e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [4.54664045e-10 4.54664045e-10 8.44223030e-11 8.39000155e-26 2.54022502e-32 1.17899656e-47] energy per atom = -3.9750036658126837 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0