element(s): ['Ca', 'O', 'Si'] AFLOW prototype label: AB3C_cI40_204_ab_g_c Parameter names: ['a', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.2168', '0.2596722', '0.76000304'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0.5 ] [0. 0.2596722 0.76000304] [0.25 0.25 0.25 ]] spacegroup = 204 cell = [[7.2168, 0, 0], [0, 7.2168, 0], [0, 0, 7.2168]] ========================================= Step Time Energy fmax BFGS: 0 14:19:23 -195.158798 6.6312 BFGS: 1 14:19:24 -196.318755 6.5489 BFGS: 2 14:19:25 -197.487220 6.4690 BFGS: 3 14:19:25 -198.748383 6.3950 BFGS: 4 14:19:26 -200.233285 6.3312 BFGS: 5 14:19:26 -201.684470 6.2657 BFGS: 6 14:19:26 -203.334350 6.2057 BFGS: 7 14:19:26 -204.989057 6.1438 BFGS: 8 14:19:26 -206.832522 6.1139 BFGS: 9 14:19:26 -208.742174 6.0522 BFGS: 10 14:19:27 -210.845886 5.9916 BFGS: 11 14:19:28 -213.093144 5.9321 BFGS: 12 14:19:28 -215.541870 5.8763 BFGS: 13 14:19:29 -218.205138 5.8270 BFGS: 14 14:19:29 -221.119466 5.7880 BFGS: 15 14:19:30 -224.314547 5.7635 BFGS: 16 14:19:30 -227.811462 5.7576 BFGS: 17 14:19:30 -231.585390 5.7736 BFGS: 18 14:19:31 -235.472800 5.8104 BFGS: 19 14:19:31 -239.019953 5.8588 BFGS: 20 14:19:32 -241.829770 5.8932 BFGS: 21 14:19:32 -244.083371 5.9211 BFGS: 22 14:19:33 -246.048372 5.9332 BFGS: 23 14:19:33 -247.787451 5.9603 BFGS: 24 14:19:34 -249.452703 6.1257 BFGS: 25 14:19:35 -251.785925 7.6681 BFGS: 26 14:19:35 -254.722542 4.3392 BFGS: 27 14:19:36 -255.209684 2.7417 BFGS: 28 14:19:36 -255.626152 2.4476 BFGS: 29 14:19:36 -256.020331 2.2610 BFGS: 30 14:19:36 -256.391910 2.1021 BFGS: 31 14:19:36 -256.740983 1.9538 BFGS: 32 14:19:37 -257.067840 1.8114 BFGS: 33 14:19:37 -257.372837 1.6736 BFGS: 34 14:19:37 -257.656363 1.5396 BFGS: 35 14:19:37 -257.918826 1.4094 BFGS: 36 14:19:37 -258.160651 1.2829 BFGS: 37 14:19:38 -258.382282 1.1602 BFGS: 38 14:19:38 -258.584184 1.0413 BFGS: 39 14:19:39 -258.766846 0.9263 BFGS: 40 14:19:39 -258.930782 0.8153 BFGS: 41 14:19:40 -259.071146 0.6800 BFGS: 42 14:19:41 -259.191595 0.6076 BFGS: 43 14:19:41 -259.294954 0.5128 BFGS: 44 14:19:42 -259.381363 0.4019 BFGS: 45 14:19:43 -259.451621 0.2892 BFGS: 46 14:19:43 -259.505908 0.1833 BFGS: 47 14:19:44 -259.543469 0.1142 BFGS: 48 14:19:45 -259.563898 0.0870 BFGS: 49 14:19:45 -259.567844 0.0683 BFGS: 50 14:19:46 -259.567932 0.0533 BFGS: 51 14:19:47 -259.568097 0.0013 BFGS: 52 14:19:47 -259.568125 0.0002 BFGS: 53 14:19:48 -259.568130 0.0000 BFGS: 54 14:19:49 -259.568130 0.0000 BFGS: 55 14:19:49 -259.568130 0.0000 Minimization converged after 55 steps. Maximum force component: 4.249071676982636e-10 eV/Angstrom Maximum stress component: 3.1801802173034154e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', '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'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [2.53392310e-36 2.95400722e-01 8.06858317e-01] [0.00000000e+00 7.04599278e-01 8.06858317e-01] [0.00000000e+00 2.95400722e-01 1.93141683e-01] [0.00000000e+00 7.04599278e-01 1.93141683e-01] [8.06858317e-01 2.83134670e-36 2.95400722e-01] [8.06858317e-01 0.00000000e+00 7.04599278e-01] [1.93141683e-01 0.00000000e+00 2.95400722e-01] [1.93141683e-01 1.70450507e-37 7.04599278e-01] [2.95400722e-01 8.06858317e-01 2.51800303e-36] [7.04599278e-01 8.06858317e-01 0.00000000e+00] [2.95400722e-01 1.93141683e-01 0.00000000e+00] [7.04599278e-01 1.93141683e-01 1.70450507e-37] [5.00000000e-01 7.95400722e-01 3.06858317e-01] [5.00000000e-01 2.04599278e-01 3.06858317e-01] [5.00000000e-01 7.95400722e-01 6.93141683e-01] [5.00000000e-01 2.04599278e-01 6.93141683e-01] [3.06858317e-01 5.00000000e-01 7.95400722e-01] [3.06858317e-01 5.00000000e-01 2.04599278e-01] [6.93141683e-01 5.00000000e-01 7.95400722e-01] [6.93141683e-01 5.00000000e-01 2.04599278e-01] [7.95400722e-01 3.06858317e-01 5.00000000e-01] [2.04599278e-01 3.06858317e-01 5.00000000e-01] [7.95400722e-01 6.93141683e-01 5.00000000e-01] [2.04599278e-01 6.93141683e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01]] cellpar = Cell([[7.657703868789005, -1.309135952362388e-36, 0.0], [5.521178095052089e-37, 7.657703868789005, 0.0], [0.0, 0.0, 7.657703868789005]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 7.73230490e-28 -1.89057335e-11 -4.24907168e-10] [-7.60343316e-27 1.89057335e-11 -4.24907168e-10] [-1.36309687e-48 -1.89057335e-11 4.24907168e-10] [ 6.18584392e-27 1.89057335e-11 4.24907168e-10] [-4.24907168e-10 7.26407366e-47 -1.89057335e-11] [-4.24907168e-10 9.56872732e-27 1.89057335e-11] [ 4.24907168e-10 -7.26407366e-47 -1.89057335e-11] [ 4.24907168e-10 6.79798473e-27 1.89057335e-11] [-1.89057335e-11 -4.24907168e-10 7.08794616e-28] [ 1.89057335e-11 -4.24907168e-10 -6.18584392e-27] [-1.89057335e-11 4.24907168e-10 0.00000000e+00] [ 1.89057335e-11 4.24907168e-10 5.47704931e-27] [-2.06194797e-27 -1.89057335e-11 -4.24907168e-10] [-1.64955838e-26 1.89057335e-11 -4.24907168e-10] [-4.22860424e-27 -1.89057335e-11 4.24907168e-10] [-8.05448427e-29 1.89057335e-11 4.24907168e-10] [-4.24907168e-10 -2.23511939e-27 -1.89057335e-11] [-4.24907168e-10 1.64955838e-26 1.89057335e-11] [ 4.24907168e-10 -4.39472798e-27 -1.89057335e-11] [ 4.24907168e-10 -7.26407366e-47 1.89057335e-11] [-1.89057335e-11 -4.24907168e-10 -1.90488553e-27] [ 1.89057335e-11 -4.24907168e-10 0.00000000e+00] [-1.89057335e-11 4.24907168e-10 -4.12389595e-27] [ 1.89057335e-11 4.24907168e-10 -1.55048822e-28] [ 1.85575318e-26 5.75090177e-27 1.08252269e-26] [ 1.03097399e-26 -7.60343316e-27 2.06194797e-27] [-2.06194797e-27 2.70630672e-27 -5.28374168e-27] [ 2.68053237e-26 -5.15486994e-28 -1.06963551e-26] [-2.06194797e-27 8.76327889e-27 -1.49491228e-26] [-7.21681791e-27 3.60840895e-27 -1.73976860e-27] [ 4.12389595e-27 -7.05007734e-64 5.15486994e-28] [-2.26814277e-26 -1.15984574e-27 1.08252269e-26]] stress = [-3.18018022e-11 -3.18018022e-11 -3.18018022e-11 0.00000000e+00 0.00000000e+00 1.28570115e-28] energy per atom = -6.387772943976227 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0