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 16:24:32 -8.818878 0.9493 BFGS: 1 16:24:32 -8.845316 0.8794 BFGS: 2 16:24:32 -8.915426 0.6397 BFGS: 3 16:24:32 -8.951111 0.4364 BFGS: 4 16:24:32 -8.965917 0.4845 BFGS: 5 16:24:32 -8.976224 0.5521 BFGS: 6 16:24:32 -8.992332 0.5047 BFGS: 7 16:24:32 -9.007128 0.3442 BFGS: 8 16:24:32 -9.017257 0.1525 BFGS: 9 16:24:32 -9.020575 0.1434 BFGS: 10 16:24:32 -9.021917 0.1377 BFGS: 11 16:24:32 -9.025691 0.2169 BFGS: 12 16:24:32 -9.026507 0.2895 BFGS: 13 16:24:32 -9.035912 0.3231 BFGS: 14 16:24:32 -9.044070 0.3057 BFGS: 15 16:24:32 -9.051456 0.2795 BFGS: 16 16:24:32 -9.058596 0.2576 BFGS: 17 16:24:32 -9.065707 0.2395 BFGS: 18 16:24:32 -9.072845 0.2240 BFGS: 19 16:24:32 -9.079378 0.2093 BFGS: 20 16:24:32 -9.086957 0.1961 BFGS: 21 16:24:32 -9.094196 0.1826 BFGS: 22 16:24:32 -9.101174 0.1705 BFGS: 23 16:24:32 -9.107904 0.1596 BFGS: 24 16:24:32 -9.114371 0.1493 BFGS: 25 16:24:32 -9.120544 0.1391 BFGS: 26 16:24:32 -9.126384 0.1287 BFGS: 27 16:24:32 -9.131855 0.1177 BFGS: 28 16:24:32 -9.136923 0.1061 BFGS: 29 16:24:32 -9.141564 0.0939 BFGS: 30 16:24:32 -9.145764 0.0811 BFGS: 31 16:24:32 -9.149517 0.0681 BFGS: 32 16:24:32 -9.152826 0.0549 BFGS: 33 16:24:32 -9.155705 0.0517 BFGS: 34 16:24:32 -9.158173 0.0487 BFGS: 35 16:24:32 -9.160254 0.0450 BFGS: 36 16:24:32 -9.161981 0.0409 BFGS: 37 16:24:32 -9.163384 0.0364 BFGS: 38 16:24:32 -9.164500 0.0316 BFGS: 39 16:24:32 -9.165365 0.0264 BFGS: 40 16:24:32 -9.166017 0.0212 BFGS: 41 16:24:32 -9.166491 0.0207 BFGS: 42 16:24:32 -9.166823 0.0202 BFGS: 43 16:24:32 -9.167043 0.0178 BFGS: 44 16:24:32 -9.167181 0.0136 BFGS: 45 16:24:32 -9.167261 0.0082 BFGS: 46 16:24:32 -9.167301 0.0046 BFGS: 47 16:24:32 -9.167315 0.0055 BFGS: 48 16:24:32 -9.167321 0.0052 BFGS: 49 16:24:32 -9.167324 0.0041 BFGS: 50 16:24:32 -9.167326 0.0030 BFGS: 51 16:24:32 -9.167327 0.0010 BFGS: 52 16:24:32 -9.167327 0.0004 BFGS: 53 16:24:32 -9.167327 0.0003 BFGS: 54 16:24:32 -9.167327 0.0003 BFGS: 55 16:24:32 -9.167327 0.0002 BFGS: 56 16:24:32 -9.167327 0.0002 BFGS: 57 16:24:32 -9.167327 0.0001 BFGS: 58 16:24:32 -9.167327 0.0001 BFGS: 59 16:24:32 -9.167327 0.0001 BFGS: 60 16:24:32 -9.167327 0.0000 BFGS: 61 16:24:32 -9.167327 0.0000 BFGS: 62 16:24:32 -9.167327 0.0000 BFGS: 63 16:24:32 -9.167327 0.0000 BFGS: 64 16:24:32 -9.167327 0.0000 BFGS: 65 16:24:32 -9.167327 0.0000 BFGS: 66 16:24:32 -9.167327 0.0000 BFGS: 67 16:24:32 -9.167327 0.0000 BFGS: 68 16:24:32 -9.167327 0.0000 BFGS: 69 16:24:32 -9.167327 0.0000 BFGS: 70 16:24:32 -9.167327 0.0000 BFGS: 71 16:24:32 -9.167327 0.0000 BFGS: 72 16:24:32 -9.167327 0.0000 BFGS: 73 16:24:32 -9.167327 0.0000 BFGS: 74 16:24:32 -9.167327 0.0000 BFGS: 75 16:24:32 -9.167327 0.0000 BFGS: 76 16:24:32 -9.167327 0.0000 Minimization converged after 76 steps. Maximum force component: 1.3058667772026738e-09 eV/Angstrom Maximum stress component: 3.5493072444220844e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Si', 'Si'] basis = [[9.12579986e-01 0.00000000e+00 0.00000000e+00] [8.74200143e-02 0.00000000e+00 1.78578463e-35] [1.42387825e-01 8.86462075e-35 0.00000000e+00] [8.57612175e-01 1.05730791e-34 1.39141987e-35]] cellpar = Cell([[57.190617286441984, 0.0, 0.0], [0.0, 2.8884912592807006, 1.6227284145958127e-35], [0.0, -4.970379368097212e-37, 2.888491259127183]]) forces = [[ 1.30568752e-009 0.00000000e+000 0.00000000e+000] [-1.30568752e-009 9.94123482e-054 5.58489633e-089] [ 1.30586678e-009 -1.04628999e-070 -5.87796310e-106] [-1.30586678e-009 0.00000000e+000 0.00000000e+000]] stress = [-1.72103595e-11 3.54930724e-11 1.46849416e-11 -1.15416626e-35 0.00000000e+00 0.00000000e+00] energy per atom = -2.2012198815795667 =============================================== 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.