element(s): ['Ca', 'Si'] AFLOW prototype label: AB_oP4_47_i_i Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['35.8865', '0.080484305', '0.081601717', '0.95381436', '0.12850626'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Si'] representative atom coordinates = [[0.95381436 0. 0. ] [0.12850626 0. 0. ]] spacegroup = 47 cell = [[35.8865, 0, 0], [0, 2.8883, 0], [0, 0, 2.9284]] ========================================= Step Time Energy fmax BFGS: 0 14:47:45 -8.818878 0.949314 BFGS: 1 14:47:45 -8.845316 0.879445 BFGS: 2 14:47:45 -8.915426 0.639739 BFGS: 3 14:47:45 -8.951111 0.436371 BFGS: 4 14:47:45 -8.965917 0.484508 BFGS: 5 14:47:45 -8.976224 0.552138 BFGS: 6 14:47:45 -8.992332 0.504681 BFGS: 7 14:47:45 -9.007128 0.344243 BFGS: 8 14:47:45 -9.017257 0.152484 BFGS: 9 14:47:45 -9.020575 0.143359 BFGS: 10 14:47:45 -9.021917 0.137655 BFGS: 11 14:47:45 -9.025691 0.216867 BFGS: 12 14:47:45 -9.026507 0.289492 BFGS: 13 14:47:45 -9.035912 0.323088 BFGS: 14 14:47:45 -9.044070 0.305709 BFGS: 15 14:47:45 -9.051456 0.279451 BFGS: 16 14:47:45 -9.058596 0.257649 BFGS: 17 14:47:45 -9.065707 0.239467 BFGS: 18 14:47:45 -9.072845 0.223965 BFGS: 19 14:47:45 -9.079378 0.209259 BFGS: 20 14:47:45 -9.086957 0.196086 BFGS: 21 14:47:45 -9.094196 0.182595 BFGS: 22 14:47:45 -9.101174 0.170547 BFGS: 23 14:47:45 -9.107904 0.159631 BFGS: 24 14:47:45 -9.114371 0.149320 BFGS: 25 14:47:45 -9.120544 0.139122 BFGS: 26 14:47:45 -9.126384 0.128658 BFGS: 27 14:47:45 -9.131855 0.117683 BFGS: 28 14:47:45 -9.136923 0.106079 BFGS: 29 14:47:45 -9.141564 0.093852 BFGS: 30 14:47:45 -9.145764 0.081119 BFGS: 31 14:47:45 -9.149517 0.068064 BFGS: 32 14:47:45 -9.152826 0.054931 BFGS: 33 14:47:46 -9.155705 0.051728 BFGS: 34 14:47:46 -9.158173 0.048661 BFGS: 35 14:47:46 -9.160254 0.045044 BFGS: 36 14:47:46 -9.161981 0.040941 BFGS: 37 14:47:46 -9.163384 0.036422 BFGS: 38 14:47:46 -9.164500 0.031556 BFGS: 39 14:47:46 -9.165365 0.026435 BFGS: 40 14:47:46 -9.166017 0.021164 BFGS: 41 14:47:46 -9.166491 0.020667 BFGS: 42 14:47:46 -9.166823 0.020244 BFGS: 43 14:47:46 -9.167043 0.017789 BFGS: 44 14:47:46 -9.167181 0.013595 BFGS: 45 14:47:46 -9.167261 0.008229 BFGS: 46 14:47:46 -9.167301 0.004613 BFGS: 47 14:47:46 -9.167315 0.005460 BFGS: 48 14:47:46 -9.167321 0.005153 BFGS: 49 14:47:46 -9.167324 0.004065 BFGS: 50 14:47:46 -9.167326 0.003022 BFGS: 51 14:47:46 -9.167327 0.001015 BFGS: 52 14:47:46 -9.167327 0.000392 BFGS: 53 14:47:46 -9.167327 0.000311 BFGS: 54 14:47:46 -9.167327 0.000299 BFGS: 55 14:47:46 -9.167327 0.000232 BFGS: 56 14:47:46 -9.167327 0.000203 BFGS: 57 14:47:46 -9.167327 0.000143 BFGS: 58 14:47:46 -9.167327 0.000131 BFGS: 59 14:47:46 -9.167327 0.000057 BFGS: 60 14:47:46 -9.167327 0.000022 BFGS: 61 14:47:46 -9.167327 0.000015 BFGS: 62 14:47:46 -9.167327 0.000016 BFGS: 63 14:47:46 -9.167327 0.000008 BFGS: 64 14:47:46 -9.167327 0.000004 BFGS: 65 14:47:46 -9.167327 0.000002 BFGS: 66 14:47:46 -9.167327 0.000002 BFGS: 67 14:47:46 -9.167327 0.000001 BFGS: 68 14:47:46 -9.167327 0.000000 BFGS: 69 14:47:46 -9.167327 0.000000 BFGS: 70 14:47:46 -9.167327 0.000000 BFGS: 71 14:47:46 -9.167327 0.000000 BFGS: 72 14:47:46 -9.167327 0.000000 BFGS: 73 14:47:46 -9.167327 0.000000 BFGS: 74 14:47:46 -9.167327 0.000000 BFGS: 75 14:47:46 -9.167327 0.000000 BFGS: 76 14:47:46 -9.167327 0.000000 Minimization converged after 76 steps. Maximum force component: 1.304305771397998e-09 eV/Angstrom Maximum stress component: 3.546233843303104e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Si', 'Si'] basis = [[9.12579987e-01 0.00000000e+00 9.06153037e-37] [8.74200134e-02 5.78169365e-35 1.08392882e-34] [1.42387825e-01 0.00000000e+00 0.00000000e+00] [8.57612175e-01 2.12507892e-35 3.04208933e-36]] cellpar = Cell([[57.19061676962526, 0.0, 0.0], [0.0, 2.8884912592804812, -1.0546687897088708e-36], [0.0, 1.5948769653088107e-36, 2.8884912591273566]]) forces = [[ 1.30412638e-09 2.12660446e-53 -7.76482653e-90] [-1.30412638e-09 1.17420209e-89 2.12660446e-53] [ 1.30430577e-09 0.00000000e+00 0.00000000e+00] [-1.30430577e-09 0.00000000e+00 0.00000000e+00]] stress = [-1.71897977e-11 3.54623384e-11 1.47170800e-11 -1.15416626e-35 0.00000000e+00 0.00000000e+00] energy per atom = -2.2012198815795707 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_oP4_47_i_i, while relaxed is AB_tP4_123_g_g. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.