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 15:08:24 -301.119346 1.822391 BFGS: 1 15:08:24 -301.837795 1.229979 BFGS: 2 15:08:24 -302.359184 3.581812 BFGS: 3 15:08:24 -302.812161 1.177925 BFGS: 4 15:08:24 -303.360066 1.142064 BFGS: 5 15:08:24 -303.684732 1.906384 BFGS: 6 15:08:25 -304.065884 1.153048 BFGS: 7 15:08:25 -304.290083 0.327507 BFGS: 8 15:08:27 -304.311680 0.433567 BFGS: 9 15:08:27 -304.262573 1.309490 BFGS: 10 15:08:28 -304.334073 0.665672 BFGS: 11 15:08:29 -304.339355 0.621381 BFGS: 12 15:08:29 -304.375970 0.745809 BFGS: 13 15:08:30 -304.402061 0.688315 BFGS: 14 15:08:31 -304.424084 0.798455 BFGS: 15 15:08:31 -304.470926 0.902441 BFGS: 16 15:08:32 -304.508104 0.902603 BFGS: 17 15:08:32 -304.538046 0.822744 BFGS: 18 15:08:33 -304.563149 0.682123 BFGS: 19 15:08:33 -304.582622 0.490159 BFGS: 20 15:08:34 -304.596037 0.266316 BFGS: 21 15:08:34 -304.602583 0.230026 BFGS: 22 15:08:35 -304.605970 0.224149 BFGS: 23 15:08:36 -304.617509 0.197801 BFGS: 24 15:08:36 -304.634969 0.221935 BFGS: 25 15:08:37 -304.650940 0.271283 BFGS: 26 15:08:37 -304.666633 0.296443 BFGS: 27 15:08:37 -304.681998 0.317267 BFGS: 28 15:08:38 -304.696999 0.321230 BFGS: 29 15:08:39 -304.711627 0.300890 BFGS: 30 15:08:39 -304.723659 0.264281 BFGS: 31 15:08:40 -304.728671 0.205003 BFGS: 32 15:08:41 -304.731478 0.159454 BFGS: 33 15:08:41 -304.733262 0.156910 BFGS: 34 15:08:42 -304.736566 0.151288 BFGS: 35 15:08:42 -304.743679 0.192470 BFGS: 36 15:08:43 -304.763776 0.193505 BFGS: 37 15:08:43 -304.777991 0.156652 BFGS: 38 15:08:44 -304.787812 0.104535 BFGS: 39 15:08:44 -304.795282 0.161126 BFGS: 40 15:08:45 -304.801802 0.224791 BFGS: 41 15:08:46 -304.808652 0.293334 BFGS: 42 15:08:46 -304.824062 0.375732 BFGS: 43 15:08:46 -304.851407 0.435590 BFGS: 44 15:08:47 -304.890483 0.532602 BFGS: 45 15:08:48 -304.937777 0.555392 BFGS: 46 15:08:48 -304.974122 0.749628 BFGS: 47 15:08:49 -304.994934 0.667409 BFGS: 48 15:08:50 -304.971600 0.765684 BFGS: 49 15:08:50 -305.029931 0.736899 BFGS: 50 15:08:51 -305.039808 0.717123 BFGS: 51 15:08:51 -305.049583 0.701764 BFGS: 52 15:08:51 -305.058801 0.712581 BFGS: 53 15:08:52 -305.089768 0.772010 BFGS: 54 15:08:53 -305.112149 0.937186 BFGS: 55 15:08:53 -305.139291 0.916625 BFGS: 56 15:08:53 -305.208378 0.813906 BFGS: 57 15:08:54 -305.244137 0.658254 BFGS: 58 15:08:55 -305.229986 0.320699 BFGS: 59 15:08:55 -305.283353 0.136495 BFGS: 60 15:08:56 -305.238363 0.089068 BFGS: 61 15:08:56 -305.239740 0.082225 BFGS: 62 15:08:56 -305.285546 0.101125 BFGS: 63 15:08:57 -305.262634 0.083997 BFGS: 64 15:08:57 -305.241548 0.076700 BFGS: 65 15:08:58 -305.243903 0.098806 BFGS: 66 15:08:58 -305.246839 0.120083 BFGS: 67 15:08:58 -305.250549 0.143771 BFGS: 68 15:08:59 -305.255177 0.158031 BFGS: 69 15:09:00 -305.260385 0.156210 BFGS: 70 15:09:00 -305.265655 0.139136 BFGS: 71 15:09:00 -305.270333 0.106962 BFGS: 72 15:09:01 -305.273648 0.058464 BFGS: 73 15:09:01 -305.274594 0.021740 BFGS: 74 15:09:01 -305.274720 0.012395 BFGS: 75 15:09:02 -305.274807 0.001626 BFGS: 76 15:09:02 -305.274802 0.000707 BFGS: 77 15:09:03 -305.274796 0.000404 BFGS: 78 15:09:03 -305.274795 0.000129 BFGS: 79 15:09:03 -305.274795 0.000014 BFGS: 80 15:09:04 -305.274795 0.000002 BFGS: 81 15:09:04 -305.274795 0.000000 BFGS: 82 15:09:04 -305.274795 0.000000 BFGS: 83 15:09:04 -305.274795 0.000000 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