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 15:45:17 -175.522405 17.111282 BFGS: 1 15:45:17 -175.794696 2.855630 BFGS: 2 15:45:17 -176.137952 2.713805 BFGS: 3 15:45:17 -176.822368 0.604978 BFGS: 4 15:45:18 -176.834879 0.790737 BFGS: 5 15:45:18 -176.868353 0.463110 BFGS: 6 15:45:18 -176.903074 1.240735 BFGS: 7 15:45:18 -176.921808 0.529659 BFGS: 8 15:45:18 -176.956096 0.321859 BFGS: 9 15:45:18 -176.989866 0.456294 BFGS: 10 15:45:18 -177.018915 0.476944 BFGS: 11 15:45:18 -177.044128 0.420610 BFGS: 12 15:45:18 -177.066332 0.328251 BFGS: 13 15:45:18 -177.086247 0.274204 BFGS: 14 15:45:18 -177.104365 0.257830 BFGS: 15 15:45:18 -177.121990 0.227806 BFGS: 16 15:45:18 -177.136377 0.208570 BFGS: 17 15:45:18 -177.149584 0.173481 BFGS: 18 15:45:18 -177.160071 0.122995 BFGS: 19 15:45:18 -177.165819 0.066779 BFGS: 20 15:45:18 -177.166174 0.057484 BFGS: 21 15:45:18 -177.165997 0.035558 BFGS: 22 15:45:18 -177.165927 0.023883 BFGS: 23 15:45:18 -177.165952 0.019262 BFGS: 24 15:45:18 -177.166011 0.016289 BFGS: 25 15:45:18 -177.166145 0.044364 BFGS: 26 15:45:19 -177.166427 0.087032 BFGS: 27 15:45:20 -177.166954 0.134626 BFGS: 28 15:45:20 -177.167660 0.148503 BFGS: 29 15:45:21 -177.168150 0.093823 BFGS: 30 15:45:22 -177.168251 0.025376 BFGS: 31 15:45:23 -177.168243 0.002010 BFGS: 32 15:45:24 -177.168242 0.000091 BFGS: 33 15:45:25 -177.168242 0.000005 BFGS: 34 15:45:25 -177.168242 0.000004 BFGS: 35 15:45:25 -177.168242 0.000002 BFGS: 36 15:45:26 -177.168242 0.000000 BFGS: 37 15:45:27 -177.168242 0.000000 Minimization converged after 37 steps. Maximum force component: 4.145469663438369e-09 eV/Angstrom Maximum stress component: 1.0593301939790008e-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 8.68570462e-32 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 1.71142800e-32] [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 1.97013223e-32] [1.00000000e+00 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([[7.86549409464643, 1.4939855816336805e-17, 2.340071492537282e-17], [-3.932747047323215, 6.811717699280295, 1.7228239630554123e-17], [2.301832826484226e-17, -1.7101702864472027e-15, 7.742305271803281]]) forces = [[-5.00015260e-11 -9.61678758e-29 -1.49099382e-28] [ 2.50007630e-11 -4.33025918e-11 -1.09521190e-28] [ 2.50007630e-11 4.33025918e-11 2.57602638e-28] [-5.00015260e-11 -9.37796546e-29 -1.51474560e-28] [ 2.50007630e-11 -4.33025918e-11 -1.06806700e-28] [ 2.50007630e-11 4.33025918e-11 2.58281260e-28] [-5.00015260e-11 -9.52722929e-29 -1.49099382e-28] [ 2.50007630e-11 -4.33025918e-11 -1.09436362e-28] [ 2.50007630e-11 4.33025918e-11 2.57623845e-28] [-8.46203874e-13 -1.60729431e-30 -2.17823890e-30] [ 4.23101937e-13 -7.32834052e-13 -1.95952329e-30] [ 4.23101937e-13 7.32834052e-13 4.28621085e-30] [-8.46203874e-13 -1.60729431e-30 -2.68720573e-30] [ 4.23101937e-13 -7.32834052e-13 -2.36245536e-30] [ 4.23101937e-13 7.32834052e-13 4.03172744e-30] [-8.46203874e-13 -1.60729431e-30 -2.17823890e-30] [ 4.23101937e-13 -7.32834052e-13 -1.85348853e-30] [ 4.23101937e-13 7.32834052e-13 4.37103866e-30] [ 4.14546966e-09 7.87397693e-27 1.23332308e-26] [-2.07273483e-09 3.59008204e-09 9.08005828e-27] [-2.07273483e-09 -3.59008204e-09 -2.14136284e-26] [ 4.14546966e-09 7.88114160e-27 1.23400170e-26] [-2.07273483e-09 3.59008204e-09 9.08141552e-27] [-2.07273483e-09 -3.59008204e-09 -2.14146463e-26] [ 4.14546966e-09 7.87397693e-27 1.23332308e-26] [-2.07273483e-09 3.59008204e-09 9.08007948e-27] [-2.07273483e-09 -3.59008204e-09 -2.14136284e-26]] stress = [-1.77630555e-11 -1.77630555e-11 1.05933019e-10 -4.22501293e-26 -1.33831998e-26 2.89479953e-27] energy per atom = -6.465780123216306 =============================================== 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.