element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI48_98_2cef_g Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'x4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8086', '3.9063285', '0.55799706', '0.81446766', '0.22553953', '0.73478507', '0.25137136', '0.87305647', '0.56156261'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0.55799706] [0. 0. 0.81446766] [0.77446047 0.22553953 0. ] [0.73478507 0.25 0.125 ] [0.75137136 0.37305647 0.06156261]] spacegroup = 98 cell = [[5.8086, 0, 0], [0, 5.8086, 0], [0, 0, 22.6903]] ========================================= Step Time Energy fmax BFGS: 0 18:10:39 -301.119346 1.8224 BFGS: 1 18:10:39 -301.837795 1.2300 BFGS: 2 18:10:39 -302.359184 3.5818 BFGS: 3 18:10:39 -302.812161 1.1779 BFGS: 4 18:10:39 -303.360066 1.1421 BFGS: 5 18:10:39 -303.684732 1.9064 BFGS: 6 18:10:39 -304.065884 1.1530 BFGS: 7 18:10:39 -304.290083 0.3275 BFGS: 8 18:10:39 -304.311680 0.4336 BFGS: 9 18:10:39 -304.262573 1.3095 BFGS: 10 18:10:39 -304.334073 0.6657 BFGS: 11 18:10:39 -304.339355 0.6214 BFGS: 12 18:10:39 -304.375970 0.7458 BFGS: 13 18:10:39 -304.402061 0.6883 BFGS: 14 18:10:40 -304.424084 0.7985 BFGS: 15 18:10:40 -304.470926 0.9024 BFGS: 16 18:10:40 -304.508104 0.9026 BFGS: 17 18:10:40 -304.538046 0.8227 BFGS: 18 18:10:40 -304.563149 0.6821 BFGS: 19 18:10:40 -304.582622 0.4902 BFGS: 20 18:10:40 -304.596037 0.2663 BFGS: 21 18:10:40 -304.602583 0.2300 BFGS: 22 18:10:40 -304.605970 0.2241 BFGS: 23 18:10:40 -304.617509 0.1978 BFGS: 24 18:10:40 -304.634969 0.2219 BFGS: 25 18:10:40 -304.650940 0.2713 BFGS: 26 18:10:40 -304.666633 0.2964 BFGS: 27 18:10:40 -304.681998 0.3173 BFGS: 28 18:10:40 -304.696999 0.3212 BFGS: 29 18:10:40 -304.711627 0.3009 BFGS: 30 18:10:40 -304.723659 0.2643 BFGS: 31 18:10:40 -304.728671 0.2050 BFGS: 32 18:10:40 -304.731478 0.1595 BFGS: 33 18:10:40 -304.733262 0.1569 BFGS: 34 18:10:40 -304.736566 0.1513 BFGS: 35 18:10:40 -304.743679 0.1925 BFGS: 36 18:10:40 -304.763776 0.1935 BFGS: 37 18:10:41 -304.777991 0.1567 BFGS: 38 18:10:41 -304.787812 0.1045 BFGS: 39 18:10:41 -304.795282 0.1611 BFGS: 40 18:10:41 -304.801802 0.2248 BFGS: 41 18:10:41 -304.808652 0.2933 BFGS: 42 18:10:41 -304.824062 0.3757 BFGS: 43 18:10:41 -304.851407 0.4356 BFGS: 44 18:10:41 -304.890483 0.5326 BFGS: 45 18:10:41 -304.937777 0.5554 BFGS: 46 18:10:41 -304.974122 0.7496 BFGS: 47 18:10:41 -304.994934 0.6674 BFGS: 48 18:10:41 -304.971600 0.7657 BFGS: 49 18:10:41 -305.029931 0.7369 BFGS: 50 18:10:41 -305.039808 0.7171 BFGS: 51 18:10:41 -305.049583 0.7018 BFGS: 52 18:10:41 -305.058801 0.7126 BFGS: 53 18:10:41 -305.089768 0.7720 BFGS: 54 18:10:41 -305.112149 0.9372 BFGS: 55 18:10:41 -305.139291 0.9166 BFGS: 56 18:10:41 -305.208378 0.8139 BFGS: 57 18:10:41 -305.244137 0.6583 BFGS: 58 18:10:41 -305.229986 0.3207 BFGS: 59 18:10:42 -305.283353 0.1365 BFGS: 60 18:10:42 -305.238363 0.0891 BFGS: 61 18:10:42 -305.239740 0.0822 BFGS: 62 18:10:42 -305.285546 0.1011 BFGS: 63 18:10:42 -305.262634 0.0840 BFGS: 64 18:10:42 -305.241548 0.0767 BFGS: 65 18:10:42 -305.243903 0.0988 BFGS: 66 18:10:42 -305.246839 0.1201 BFGS: 67 18:10:42 -305.250549 0.1438 BFGS: 68 18:10:42 -305.255177 0.1580 BFGS: 69 18:10:42 -305.260385 0.1562 BFGS: 70 18:10:42 -305.265655 0.1391 BFGS: 71 18:10:42 -305.270333 0.1070 BFGS: 72 18:10:42 -305.273648 0.0585 BFGS: 73 18:10:42 -305.274594 0.0217 BFGS: 74 18:10:42 -305.274720 0.0124 BFGS: 75 18:10:42 -305.274807 0.0016 BFGS: 76 18:10:42 -305.274802 0.0007 BFGS: 77 18:10:42 -305.274796 0.0004 BFGS: 78 18:10:42 -305.274795 0.0001 BFGS: 79 18:10:42 -305.274795 0.0000 BFGS: 80 18:10:42 -305.274795 0.0000 BFGS: 81 18:10:42 -305.274795 0.0000 BFGS: 82 18:10:43 -305.274795 0.0000 BFGS: 83 18:10:43 -305.274795 0.0000 Minimization converged after 83 steps. Maximum force component: 1.0538044754503994e-09 eV/Angstrom Maximum stress component: 3.76970118765868e-12 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 1.69825665e-32 5.72501649e-01] [5.00000000e-01 5.00000000e-01 7.25016485e-02] [0.00000000e+00 5.00000000e-01 8.22501649e-01] [5.00000000e-01 0.00000000e+00 3.22501649e-01] [5.00000000e-01 2.75966706e-32 1.77498351e-01] [7.25640415e-33 5.00000000e-01 6.77498351e-01] [5.00000000e-01 5.00000000e-01 9.27498351e-01] [0.00000000e+00 4.77634683e-32 4.27498351e-01] [1.20634957e-32 4.88248787e-32 8.22088553e-01] [5.00000000e-01 5.00000000e-01 3.22088553e-01] [0.00000000e+00 5.00000000e-01 7.20885529e-02] [5.00000000e-01 7.00530869e-32 5.72088553e-01] [5.00000000e-01 4.24564163e-33 9.27911447e-01] [0.00000000e+00 5.00000000e-01 4.27911447e-01] [5.00000000e-01 5.00000000e-01 6.77911447e-01] [6.92275003e-34 1.00833989e-32 1.77911447e-01] [7.45836766e-01 2.54163234e-01 1.00000000e+00] [7.54163234e-01 2.45836766e-01 5.00000000e-01] [7.45836766e-01 2.45836766e-01 2.50000000e-01] [7.54163234e-01 2.54163234e-01 7.50000000e-01] [2.45836766e-01 7.54163234e-01 5.00000000e-01] [2.54163234e-01 7.45836766e-01 1.00000000e+00] [2.45836766e-01 7.45836766e-01 7.50000000e-01] [2.54163234e-01 7.54163234e-01 2.50000000e-01] [7.03353489e-01 2.50000000e-01 1.25000000e-01] [7.96646511e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 2.03353489e-01 3.75000000e-01] [7.50000000e-01 2.96646511e-01 8.75000000e-01] [2.03353489e-01 7.50000000e-01 6.25000000e-01] [2.96646511e-01 7.50000000e-01 1.25000000e-01] [2.50000000e-01 7.03353489e-01 8.75000000e-01] [2.50000000e-01 7.96646511e-01 3.75000000e-01] [7.48448616e-01 3.81110258e-01 6.48024419e-02] [7.51551384e-01 1.18889742e-01 5.64802442e-01] [6.18889742e-01 2.48448616e-01 3.14802442e-01] [8.81110258e-01 2.51551384e-01 8.14802442e-01] [7.51551384e-01 3.81110258e-01 6.85197558e-01] [7.48448616e-01 1.18889742e-01 1.85197558e-01] [8.81110258e-01 2.48448616e-01 4.35197558e-01] [6.18889742e-01 2.51551384e-01 9.35197558e-01] [2.48448616e-01 8.81110258e-01 5.64802442e-01] [2.51551384e-01 6.18889742e-01 6.48024419e-02] [1.18889742e-01 7.48448616e-01 8.14802442e-01] [3.81110258e-01 7.51551384e-01 3.14802442e-01] [2.51551384e-01 8.81110258e-01 1.85197558e-01] [2.48448616e-01 6.18889742e-01 6.85197558e-01] [3.81110258e-01 7.48448616e-01 9.35197558e-01] [1.18889742e-01 7.51551384e-01 4.35197558e-01]] cellpar = Cell([[5.806402290790314, 2.377957155876889e-36, -7.79763437183778e-36], [-5.3363561380570734e-36, 5.80640229079031, -2.692609722553368e-17], [-5.747704860222672e-34, -1.0636502183786385e-16, 23.0767849031657]]) forces = [[-4.46835450e-45 -8.25752990e-28 1.79402489e-10] [-1.14511094e-30 -8.27470657e-28 1.79402489e-10] [-2.57649962e-30 -8.25466713e-28 1.79402489e-10] [-1.14511094e-30 -8.26898101e-28 1.79402489e-10] [-1.14511094e-30 8.25752990e-28 -1.79402489e-10] [ 4.46835450e-45 8.26898101e-28 -1.79402489e-10] [ 1.57452754e-30 8.22031380e-28 -1.79402489e-10] [-5.72555471e-31 8.24607879e-28 -1.79402489e-10] [-1.71766641e-30 1.02973823e-27 -2.23286138e-10] [-5.72555471e-31 1.02802056e-27 -2.23286138e-10] [ 7.87263772e-31 1.02916568e-27 -2.23286138e-10] [ 5.56135885e-45 1.03031079e-27 -2.23286138e-10] [-4.29416603e-31 -1.03131276e-27 2.23286138e-10] [-1.14511094e-30 -1.02687545e-27 2.23286138e-10] [ 5.72555471e-31 -1.02905832e-27 2.23286138e-10] [-5.56135885e-45 -1.03031079e-27 2.23286138e-10] [ 2.64666521e-10 -2.64666521e-10 9.36071179e-28] [-2.64666521e-10 2.64666521e-10 1.45405275e-30] [ 2.64666521e-10 2.64666521e-10 -1.22734115e-27] [-2.64666521e-10 -2.64666521e-10 1.22734115e-27] [ 2.64666521e-10 -2.64666521e-10 9.86700011e-29] [-2.64666521e-10 2.64666521e-10 -7.90436191e-28] [ 2.64666521e-10 2.64666521e-10 -1.22734115e-27] [-2.64666521e-10 -2.64666521e-10 1.22734115e-27] [-2.90361782e-10 7.32871003e-29 5.00825483e-47] [ 2.90361782e-10 1.18914922e-46 -3.89937675e-46] [ 2.66856101e-46 -2.90361782e-10 1.34649809e-27] [ 7.32871003e-29 2.90361782e-10 -7.63958136e-28] [-2.90361782e-10 3.66435501e-29 2.20010112e-46] [ 2.90361782e-10 1.18914922e-46 -3.89937675e-46] [ 2.66856101e-46 -2.90361782e-10 1.34649809e-27] [-2.66856101e-46 2.90361782e-10 -1.81418186e-28] [ 1.05380448e-09 6.84303402e-10 -3.30277082e-10] [-1.05380448e-09 -6.84303402e-10 -3.30277082e-10] [-6.84303402e-10 1.05380448e-09 -3.30277082e-10] [ 6.84303402e-10 -1.05380448e-09 -3.30277082e-10] [-1.05380448e-09 6.84303402e-10 3.30277082e-10] [ 1.05380448e-09 -6.84303402e-10 3.30277082e-10] [ 6.84303402e-10 1.05380448e-09 3.30277082e-10] [-6.84303402e-10 -1.05380448e-09 3.30277082e-10] [ 1.05380448e-09 6.84303402e-10 -3.30277082e-10] [-1.05380448e-09 -6.84303402e-10 -3.30277082e-10] [-6.84303402e-10 1.05380448e-09 -3.30277082e-10] [ 6.84303402e-10 -1.05380448e-09 -3.30277082e-10] [-1.05380448e-09 6.84303402e-10 3.30277082e-10] [ 1.05380448e-09 -6.84303402e-10 3.30277082e-10] [ 6.84303402e-10 1.05380448e-09 3.30277082e-10] [-6.84303402e-10 -1.05380448e-09 3.30277082e-10]] stress = [-1.17945783e-12 -1.17945783e-12 3.76970119e-12 -1.46651506e-27 -1.51244931e-45 6.67625326e-61] energy per atom = -6.26388494983384 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0