element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR9_155_de_e Parameter names: ['a', 'c/a', 'y1', 'y2', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.0156894', '0.98872953', '0.3332793', '0.30867458', '0.71546358'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.3332793 0. 0.5 ] [0.80867458 0. 0. ] [0.21546358 0. 0. ]] spacegroup = 155 cell = [[8.0157, 0, 0], [-4.00785, 6.9417998291149, 0], [0, 0, 7.9253]] ========================================= Step Time Energy fmax BFGS: 0 23:12:43 -175.522405 17.1113 BFGS: 1 23:12:43 -175.794696 2.8556 BFGS: 2 23:12:43 -176.137952 2.7138 BFGS: 3 23:12:43 -176.822368 0.6050 BFGS: 4 23:12:44 -176.834879 0.7907 BFGS: 5 23:12:44 -176.868353 0.4631 BFGS: 6 23:12:44 -176.903074 1.2407 BFGS: 7 23:12:44 -176.921808 0.5297 BFGS: 8 23:12:44 -176.956096 0.3219 BFGS: 9 23:12:44 -176.989866 0.4563 BFGS: 10 23:12:44 -177.018915 0.4769 BFGS: 11 23:12:44 -177.044128 0.4206 BFGS: 12 23:12:44 -177.066332 0.3283 BFGS: 13 23:12:44 -177.086247 0.2742 BFGS: 14 23:12:44 -177.104365 0.2578 BFGS: 15 23:12:44 -177.121990 0.2278 BFGS: 16 23:12:44 -177.136377 0.2086 BFGS: 17 23:12:44 -177.149584 0.1735 BFGS: 18 23:12:44 -177.160071 0.1230 BFGS: 19 23:12:44 -177.165819 0.0668 BFGS: 20 23:12:44 -177.166174 0.0575 BFGS: 21 23:12:44 -177.165997 0.0356 BFGS: 22 23:12:44 -177.165927 0.0239 BFGS: 23 23:12:44 -177.165952 0.0193 BFGS: 24 23:12:44 -177.166011 0.0163 BFGS: 25 23:12:44 -177.166145 0.0444 BFGS: 26 23:12:44 -177.166427 0.0870 BFGS: 27 23:12:44 -177.166954 0.1346 BFGS: 28 23:12:44 -177.167660 0.1485 BFGS: 29 23:12:44 -177.168150 0.0938 BFGS: 30 23:12:44 -177.168251 0.0254 BFGS: 31 23:12:45 -177.168243 0.0020 BFGS: 32 23:12:45 -177.168242 0.0001 BFGS: 33 23:12:45 -177.168242 0.0000 BFGS: 34 23:12:45 -177.168242 0.0000 BFGS: 35 23:12:45 -177.168242 0.0000 BFGS: 36 23:12:45 -177.168242 0.0000 BFGS: 37 23:12:45 -177.168242 0.0000 Minimization converged after 37 steps. Maximum force component: 4.145197363973053e-09 eV/Angstrom Maximum stress component: 1.0593024463721647e-10 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', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.24077805e-01 1.44761744e-31 5.00000000e-01] [1.00000000e+00 3.24077805e-01 5.00000000e-01] [6.75922195e-01 6.75922195e-01 5.00000000e-01] [9.90744472e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 6.57411139e-01 8.33333333e-01] [3.42588861e-01 9.25552810e-03 8.33333333e-01] [6.57411139e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 9.90744472e-01 1.66666667e-01] [9.25552810e-03 3.42588861e-01 1.66666667e-01] [8.10452193e-01 1.00000000e+00 5.17408465e-33] [1.00000000e+00 8.10452193e-01 1.12068744e-16] [1.89547807e-01 1.89547807e-01 5.60343722e-17] [4.77118860e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 1.43785526e-01 3.33333333e-01] [8.56214474e-01 5.22881140e-01 3.33333333e-01] [1.43785526e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 4.77118860e-01 6.66666667e-01] [5.22881140e-01 8.56214474e-01 6.66666667e-01] [2.17055059e-01 1.00000000e+00 0.00000000e+00] [2.82302170e-17 2.17055059e-01 5.60343722e-17] [7.82944941e-01 7.82944941e-01 1.12068744e-16] [8.83721726e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 5.50388393e-01 3.33333333e-01] [4.49611607e-01 1.16278274e-01 3.33333333e-01] [5.50388393e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 8.83721726e-01 6.66666667e-01] [1.16278274e-01 4.49611607e-01 6.66666667e-01]] cellpar = Cell([[7.865494094646399, -7.643421440065393e-18, 2.340071492536659e-17], [-3.9327470473231996, 6.811717699280266, 1.7228239630534676e-17], [2.3018328264835556e-17, -1.7101702864472226e-15, 7.742305271803328]]) forces = [[-4.99346268e-11 4.97188940e-29 -1.48900349e-28] [ 2.49673134e-11 -4.32446554e-11 -1.12089147e-28] [ 2.49673134e-11 4.32446554e-11 2.54881894e-28] [-4.99346268e-11 4.85247834e-29 -1.45846548e-28] [ 2.49673134e-11 -4.32446554e-11 -1.01231188e-28] [ 2.49673134e-11 4.32446554e-11 2.66079164e-28] [-4.99346268e-11 4.91218387e-29 -1.47882416e-28] [ 2.49673134e-11 -4.32446554e-11 -1.12089147e-28] [ 2.49673134e-11 4.32446554e-11 2.55221205e-28] [-7.72530144e-13 7.50718696e-31 -2.26655220e-30] [ 3.86265072e-13 -6.69030730e-13 -1.39521945e-30] [ 3.86265072e-13 6.69030730e-13 3.65116818e-30] [-7.72530144e-13 7.50718696e-31 -2.31956958e-30] [ 3.86265072e-13 -6.69030730e-13 -1.69211677e-30] [ 3.86265072e-13 6.69030730e-13 3.86323769e-30] [-7.72530144e-13 7.50718696e-31 -2.29836263e-30] [ 3.86265072e-13 -6.69030730e-13 -1.86177238e-30] [ 3.86265072e-13 6.69030730e-13 3.79431510e-30] [ 4.14519736e-09 -4.02816276e-27 1.23310634e-26] [-2.07259868e-09 3.58984622e-09 9.07674735e-27] [-2.07259868e-09 -3.58984622e-09 -2.14084894e-26] [ 4.14519736e-09 -4.02338632e-27 1.23283489e-26] [-2.07259868e-09 3.58984622e-09 9.07471149e-27] [-2.07259868e-09 -3.58984622e-09 -2.14064535e-26] [ 4.14519736e-09 -4.02756571e-27 1.23310634e-26] [-2.07259868e-09 3.58984622e-09 9.07742597e-27] [-2.07259868e-09 -3.58984622e-09 -2.14084894e-26]] stress = [-1.77554816e-11 -1.77554816e-11 1.05930245e-10 -4.22474524e-26 -1.33828704e-26 5.25728542e-27] energy per atom = -6.465780123216316 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_hR9_155_de_e, while relaxed is A2B_hR9_155_de_d. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.