element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP12_13_abce_g Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.6809', '1.0008118', '2.0882309', '128.4621', '0.82999829', '0.84805255', '0.27391566', '0.55606765'] 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. ] [0.5 0.5 0. ] [0. 0.5 0. ] [0. 0.82999829 0.25 ] [0.84805255 0.27391566 0.55606765]] spacegroup = 13 cell = [[4.6809, 0, 0], [0, 4.6847, 0], [-6.0798945259744, 0, 7.6538616131353]] ========================================= Step Time Energy fmax BFGS: 0 15:54:55 -71.330033 2.254630 BFGS: 1 15:54:56 -71.621072 1.524391 BFGS: 2 15:54:56 -71.933485 1.542365 BFGS: 3 15:54:57 -72.105040 1.502282 BFGS: 4 15:54:57 -72.225570 1.422113 BFGS: 5 15:54:57 -72.343189 1.384195 BFGS: 6 15:54:57 -72.467858 1.493161 BFGS: 7 15:54:58 -72.772233 1.841932 BFGS: 8 15:54:58 -72.879854 1.758915 BFGS: 9 15:54:58 -72.940341 1.163671 BFGS: 10 15:54:59 -72.984606 0.676122 BFGS: 11 15:54:59 -72.993994 0.535618 BFGS: 12 15:55:00 -73.002627 0.357503 BFGS: 13 15:55:00 -73.033992 0.689621 BFGS: 14 15:55:00 -73.062430 0.618010 BFGS: 15 15:55:01 -73.080678 0.315660 BFGS: 16 15:55:01 -73.084634 0.266004 BFGS: 17 15:55:01 -73.098196 0.521469 BFGS: 18 15:55:02 -73.110217 0.643911 BFGS: 19 15:55:02 -73.124102 0.687405 BFGS: 20 15:55:03 -73.138890 0.703704 BFGS: 21 15:55:04 -73.154216 0.715562 BFGS: 22 15:55:04 -73.169673 0.702825 BFGS: 23 15:55:05 -73.184942 0.672497 BFGS: 24 15:55:05 -73.199733 0.628550 BFGS: 25 15:55:05 -73.201868 0.573289 BFGS: 26 15:55:06 -73.202811 0.510494 BFGS: 27 15:55:06 -73.214516 0.422605 BFGS: 28 15:55:06 -73.224197 0.323003 BFGS: 29 15:55:07 -73.233835 0.271433 BFGS: 30 15:55:07 -73.241682 0.235423 BFGS: 31 15:55:08 -73.247634 0.247211 BFGS: 32 15:55:08 -73.251557 0.229211 BFGS: 33 15:55:09 -73.254756 0.233534 BFGS: 34 15:55:09 -73.264054 0.313202 BFGS: 35 15:55:10 -73.272707 0.253583 BFGS: 36 15:55:10 -73.278931 0.265354 BFGS: 37 15:55:10 -73.281064 0.127897 BFGS: 38 15:55:11 -73.282098 0.128499 BFGS: 39 15:55:11 -73.283840 0.232915 BFGS: 40 15:55:11 -73.287436 0.379478 BFGS: 41 15:55:12 -73.291002 0.566383 BFGS: 42 15:55:12 -73.297809 0.374575 BFGS: 43 15:55:13 -73.304426 0.287921 BFGS: 44 15:55:13 -73.310214 0.210128 BFGS: 45 15:55:13 -73.314506 0.139656 BFGS: 46 15:55:14 -73.317038 0.156862 BFGS: 47 15:55:14 -73.318153 0.167333 BFGS: 48 15:55:14 -73.318786 0.167175 BFGS: 49 15:55:14 -73.319106 0.127941 BFGS: 50 15:55:14 -73.319806 0.112792 BFGS: 51 15:55:15 -73.320559 0.134178 BFGS: 52 15:55:15 -73.321233 0.095059 BFGS: 53 15:55:15 -73.321429 0.042287 BFGS: 54 15:55:15 -73.321450 0.047123 BFGS: 55 15:55:15 -73.321463 0.048177 BFGS: 56 15:55:16 -73.321481 0.053836 BFGS: 57 15:55:16 -73.321493 0.051053 BFGS: 58 15:55:16 -73.321505 0.048522 BFGS: 59 15:55:16 -73.321510 0.047624 BFGS: 60 15:55:16 -73.321512 0.046743 BFGS: 61 15:55:16 -73.321514 0.046413 BFGS: 62 15:55:16 -73.321522 0.045236 BFGS: 63 15:55:16 -73.321537 0.043447 BFGS: 64 15:55:16 -73.321579 0.039262 BFGS: 65 15:55:16 -73.321666 0.038207 BFGS: 66 15:55:16 -73.321822 0.039393 BFGS: 67 15:55:17 -73.321992 0.029728 BFGS: 68 15:55:17 -73.322080 0.009787 BFGS: 69 15:55:17 -73.322092 0.001960 BFGS: 70 15:55:17 -73.322092 0.000680 BFGS: 71 15:55:17 -73.322091 0.000138 BFGS: 72 15:55:17 -73.322091 0.000026 BFGS: 73 15:55:17 -73.322091 0.000004 BFGS: 74 15:55:17 -73.322091 0.000001 BFGS: 75 15:55:17 -73.322091 0.000000 BFGS: 76 15:55:17 -73.322091 0.000000 Minimization converged after 76 steps. Maximum force component: 5.64784348054152e-09 eV/Angstrom Maximum stress component: 3.4235987593667467e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [3.02041135e-16 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [3.31839970e-33 5.00000000e-01 2.41078406e-33] [3.00799456e-16 5.00000000e-01 5.00000000e-01] [1.99402923e-16 7.88381593e-01 2.50000000e-01] [1.00000000e+00 2.11618407e-01 7.50000000e-01] [8.22022917e-01 2.57661728e-01 5.58318260e-01] [1.77977083e-01 2.57661728e-01 9.41681740e-01] [1.77977083e-01 7.42338272e-01 4.41681740e-01] [8.22022917e-01 7.42338272e-01 5.83182605e-02]] cellpar = Cell([[4.410881415978353, 1.1201986123735352e-17, 0.2290923984677172], [1.0953796595160288e-17, 4.421560405564419, 2.2220250033719183e-17], [-5.278983664743543, 2.1496429288197715e-17, 8.03418405238616]]) 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] [ 5.21176243e-27 2.13507512e-09 1.09353772e-26] [-5.21176243e-27 -2.13507512e-09 -1.09353772e-26] [ 1.47082736e-09 -4.57857085e-09 5.64784348e-09] [-1.47082736e-09 -4.57857085e-09 -5.64784348e-09] [-1.47082736e-09 4.57857085e-09 -5.64784348e-09] [ 1.47082736e-09 4.57857085e-09 5.64784348e-09]] stress = [-1.21007185e-11 3.42359876e-10 1.42873524e-10 4.29354805e-28 -1.46514591e-11 5.46838430e-28] energy per atom = -6.014167649641461 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0