element(s): ['H', 'Si'] AFLOW prototype label: A8B_tI18_119_efi_a Parameter names: ['a', 'c/a', 'z2', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0438', '1.3733891', '0.55416562', '0.30429834', '0.24154527', '0.12379733'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'Si'] representative atom coordinates = [[0. 0. 0.55416562] [0. 0.5 0.30429834] [0.24154527 0. 0.12379733] [0. 0. 0. ]] spacegroup = 119 cell = [[5.0438, 0, 0], [0, 5.0438, 0], [0, 0, 6.9271]] ========================================= Step Time Energy fmax BFGS: 0 17:08:16 -4.763510 18.3622 BFGS: 1 17:08:16 -11.059199 12.7165 BFGS: 2 17:08:16 -15.275551 8.0832 BFGS: 3 17:08:16 -17.802717 4.4071 BFGS: 4 17:08:17 -19.014268 1.6547 BFGS: 5 17:08:17 -19.265593 0.4364 BFGS: 6 17:08:17 -19.287870 0.0769 BFGS: 7 17:08:17 -19.288627 0.0132 BFGS: 8 17:08:17 -19.288637 0.0145 BFGS: 9 17:08:17 -19.288651 0.0155 BFGS: 10 17:08:17 -19.288697 0.0176 BFGS: 11 17:08:17 -19.288803 0.0256 BFGS: 12 17:08:17 -19.289057 0.0433 BFGS: 13 17:08:17 -19.289552 0.0600 BFGS: 14 17:08:17 -19.290232 0.0617 BFGS: 15 17:08:17 -19.290825 0.0421 BFGS: 16 17:08:17 -19.291098 0.0280 BFGS: 17 17:08:17 -19.291257 0.0304 BFGS: 18 17:08:17 -19.291497 0.0399 BFGS: 19 17:08:17 -19.292007 0.0544 BFGS: 20 17:08:17 -19.292769 0.0593 BFGS: 21 17:08:17 -19.293371 0.0418 BFGS: 22 17:08:17 -19.293651 0.0132 BFGS: 23 17:08:17 -19.293680 0.0102 BFGS: 24 17:08:17 -19.293683 0.0094 BFGS: 25 17:08:17 -19.293685 0.0091 BFGS: 26 17:08:17 -19.293695 0.0083 BFGS: 27 17:08:17 -19.293716 0.0071 BFGS: 28 17:08:17 -19.293772 0.0101 BFGS: 29 17:08:17 -19.293912 0.0162 BFGS: 30 17:08:17 -19.294183 0.0225 BFGS: 31 17:08:17 -19.294485 0.0254 BFGS: 32 17:08:17 -19.294814 0.0262 BFGS: 33 17:08:17 -19.295155 0.0255 BFGS: 34 17:08:17 -19.295492 0.0235 BFGS: 35 17:08:17 -19.295807 0.0207 BFGS: 36 17:08:18 -19.296083 0.0171 BFGS: 37 17:08:18 -19.296309 0.0129 BFGS: 38 17:08:18 -19.296472 0.0083 BFGS: 39 17:08:18 -19.296564 0.0033 BFGS: 40 17:08:18 -19.296580 0.0001 BFGS: 41 17:08:18 -19.296580 0.0002 BFGS: 42 17:08:18 -19.296580 0.0001 BFGS: 43 17:08:18 -19.296580 0.0000 BFGS: 44 17:08:18 -19.296580 0.0000 BFGS: 45 17:08:18 -19.296580 0.0000 BFGS: 46 17:08:18 -19.296580 0.0000 BFGS: 47 17:08:18 -19.296580 0.0000 Minimization converged after 47 steps. Maximum force component: 2.3661136596544246e-09 eV/Angstrom Maximum stress component: 4.126479663168321e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'Si', 'Si'] basis = [[4.14626915e-33 2.35545611e-33 5.52956214e-01] [0.00000000e+00 1.88436489e-33 4.47043786e-01] [5.00000000e-01 5.00000000e-01 5.29562139e-02] [5.00000000e-01 5.00000000e-01 9.47043786e-01] [1.73458038e-32 5.00000000e-01 3.02887492e-01] [5.00000000e-01 6.28121630e-34 6.97112508e-01] [5.00000000e-01 0.00000000e+00 8.02887492e-01] [9.37343659e-33 5.00000000e-01 1.97112508e-01] [2.89025811e-01 0.00000000e+00 1.40677497e-01] [7.10974189e-01 0.00000000e+00 1.40677497e-01] [9.87048574e-33 7.10974189e-01 8.59322503e-01] [0.00000000e+00 2.89025811e-01 8.59322503e-01] [7.89025811e-01 5.00000000e-01 6.40677497e-01] [2.10974189e-01 5.00000000e-01 6.40677497e-01] [5.00000000e-01 2.10974189e-01 3.59322503e-01] [5.00000000e-01 7.89025811e-01 3.59322503e-01] [5.37256861e-33 0.00000000e+00 3.31937215e-66] [5.00000000e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[4.905877718106693, -1.8855993855052327e-36, 2.2381750091815454e-37], [2.422948267971922e-36, 4.905877718106698, 5.586126930306151e-18], [-3.049973333401741e-54, 7.946749959530972e-18, 7.151629372264116]]) forces = [[-2.36209420e-34 -2.41538994e-27 -2.17371573e-09] [-9.27030003e-64 2.41539018e-27 2.17371573e-09] [-3.54314130e-34 -2.41539006e-27 -2.17371573e-09] [-9.27030003e-64 2.41539018e-27 2.17371573e-09] [ 1.77157065e-34 -2.62917898e-27 -2.36611366e-09] [-1.00908243e-63 2.62917898e-27 2.36611366e-09] [ 1.00908243e-63 -2.62917898e-27 -2.36611366e-09] [-1.18104710e-34 2.62917898e-27 2.36611366e-09] [ 7.54709776e-11 3.27649944e-30 2.95036638e-12] [-7.54709776e-11 3.27838912e-30 2.95036638e-12] [-3.77935072e-33 -7.54709776e-11 -2.95036638e-12] [ 2.83451304e-33 7.54709776e-11 -2.95036638e-12] [ 7.54709776e-11 3.27649944e-30 2.95036638e-12] [-7.54709776e-11 3.27874343e-30 2.95036638e-12] [-3.77935072e-33 -7.54709776e-11 -2.95036638e-12] [ 1.88967536e-33 7.54709776e-11 -2.95036638e-12] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.73314290e-69 7.55870144e-33 8.60679130e-51]] stress = [-6.65955069e-12 -6.65955069e-12 4.12647966e-11 -4.25653126e-28 -4.02380236e-65 -6.84069126e-64] energy per atom = -1.0641728237451638 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0