element(s): ['O', 'Si'] AFLOW prototype label: A2B_oI24_46_abc_c Parameter names: ['a', 'b/a', 'c/a', 'z1', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2315', '0.81352685', '0.49956507', '0.063938971', '0.076043908', '0.031860632', '0.42334756', '0.29174209', '0.20416805', '0.39913478', '0.14401522', '0.00064214559'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0.06393897] [0.25 0.07604391 0.03186063] [0.42334756 0.29174209 0.20416805] [0.39913478 0.14401522 0.00064215]] spacegroup = 46 cell = [[10.2315, 0, 0], [0, 8.3236, 0], [0, 0, 5.1113]] ========================================= Step Time Energy fmax BFGS: 0 15:12:27 -160.019262 1.467213 BFGS: 1 15:12:28 -160.198559 0.894058 BFGS: 2 15:12:28 -160.415956 0.524592 BFGS: 3 15:12:28 -160.455072 0.418920 BFGS: 4 15:12:28 -160.490529 0.315560 BFGS: 5 15:12:28 -160.517605 0.196422 BFGS: 6 15:12:28 -160.530085 0.144650 BFGS: 7 15:12:28 -160.534804 0.128545 BFGS: 8 15:12:28 -160.541404 0.151156 BFGS: 9 15:12:28 -160.551161 0.180380 BFGS: 10 15:12:28 -160.562948 0.170024 BFGS: 11 15:12:29 -160.571387 0.168013 BFGS: 12 15:12:29 -160.575847 0.177267 BFGS: 13 15:12:29 -160.579344 0.168754 BFGS: 14 15:12:29 -160.583150 0.138663 BFGS: 15 15:12:29 -160.586276 0.097251 BFGS: 16 15:12:29 -160.588798 0.073852 BFGS: 17 15:12:29 -160.591420 0.082714 BFGS: 18 15:12:29 -160.594595 0.122776 BFGS: 19 15:12:29 -160.597334 0.103599 BFGS: 20 15:12:29 -160.598572 0.064101 BFGS: 21 15:12:29 -160.598938 0.069727 BFGS: 22 15:12:29 -160.599215 0.073185 BFGS: 23 15:12:29 -160.599847 0.077788 BFGS: 24 15:12:29 -160.601017 0.083305 BFGS: 25 15:12:29 -160.602742 0.091785 BFGS: 26 15:12:29 -160.604311 0.071292 BFGS: 27 15:12:29 -160.605308 0.070216 BFGS: 28 15:12:29 -160.606166 0.067065 BFGS: 29 15:12:29 -160.607704 0.089076 BFGS: 30 15:12:29 -160.610494 0.134332 BFGS: 31 15:12:29 -160.613129 0.136646 BFGS: 32 15:12:29 -160.615560 0.109426 BFGS: 33 15:12:29 -160.617343 0.057479 BFGS: 34 15:12:30 -160.617853 0.032029 BFGS: 35 15:12:30 -160.617899 0.033151 BFGS: 36 15:12:30 -160.617985 0.033966 BFGS: 37 15:12:30 -160.618104 0.033968 BFGS: 38 15:12:30 -160.618470 0.041465 BFGS: 39 15:12:30 -160.619209 0.060553 BFGS: 40 15:12:30 -160.620409 0.069802 BFGS: 41 15:12:30 -160.621464 0.059485 BFGS: 42 15:12:30 -160.622293 0.032395 BFGS: 43 15:12:30 -160.622539 0.005966 BFGS: 44 15:12:30 -160.622555 0.000752 BFGS: 45 15:12:30 -160.622556 0.000077 BFGS: 46 15:12:30 -160.622556 0.000010 BFGS: 47 15:12:30 -160.622556 0.000002 BFGS: 48 15:12:30 -160.622556 0.000001 BFGS: 49 15:12:30 -160.622556 0.000000 BFGS: 50 15:12:30 -160.622556 0.000000 Minimization converged after 50 steps. Maximum force component: 6.948085704006069e-09 eV/Angstrom Maximum stress component: 9.911435378215308e-11 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 7.46926518e-02] [5.00000000e-01 3.49990554e-49 7.46926518e-02] [5.00000000e-01 5.00000000e-01 5.74692652e-01] [0.00000000e+00 5.00000000e-01 5.74692652e-01] [2.50000000e-01 9.50615502e-02 1.85640121e-02] [7.50000000e-01 9.04938450e-01 1.85640121e-02] [7.50000000e-01 5.95061550e-01 5.18564012e-01] [2.50000000e-01 4.04938450e-01 5.18564012e-01] [4.33264527e-01 2.87427796e-01 2.07547625e-01] [5.66735473e-01 7.12572204e-01 2.07547625e-01] [9.33264527e-01 7.12572204e-01 2.07547625e-01] [6.67354734e-02 2.87427796e-01 2.07547625e-01] [9.33264527e-01 7.87427796e-01 7.07547625e-01] [6.67354734e-02 2.12572204e-01 7.07547625e-01] [4.33264527e-01 2.12572204e-01 7.07547625e-01] [5.66735473e-01 7.87427796e-01 7.07547625e-01] [4.05161328e-01 1.47951126e-01 9.98534040e-01] [5.94838672e-01 8.52048874e-01 9.98534040e-01] [9.05161328e-01 8.52048874e-01 9.98534040e-01] [9.48386715e-02 1.47951126e-01 9.98534040e-01] [9.05161328e-01 6.47951126e-01 4.98534040e-01] [9.48386715e-02 3.52048874e-01 4.98534040e-01] [4.05161328e-01 3.52048874e-01 4.98534040e-01] [5.94838672e-01 6.47951126e-01 4.98534040e-01]] cellpar = Cell([[10.123664050688452, 0.0, 0.0], [0.0, 8.55490295275496, 1.5660201078663475e-48], [0.0, -4.585953838334164e-47, 5.200027754836544]]) forces = [[ 0.00000000e+00 2.34983050e-57 -2.66448034e-10] [ 0.00000000e+00 2.34983050e-57 -2.66448034e-10] [ 0.00000000e+00 2.34983050e-57 -2.66448034e-10] [ 0.00000000e+00 2.34983050e-57 -2.66448034e-10] [ 0.00000000e+00 -3.15977516e-09 -2.94460370e-09] [ 0.00000000e+00 3.15977516e-09 -2.94460370e-09] [ 0.00000000e+00 -3.15977516e-09 -2.94460370e-09] [ 0.00000000e+00 3.15977516e-09 -2.94460370e-09] [-1.14512449e-09 -2.37060623e-09 -1.95697199e-09] [ 1.14512449e-09 2.37060623e-09 -1.95697199e-09] [-1.14512449e-09 2.37060623e-09 -1.95697199e-09] [ 1.14512449e-09 -2.37060623e-09 -1.95697199e-09] [-1.14512449e-09 -2.37060623e-09 -1.95697199e-09] [ 1.14512449e-09 2.37060623e-09 -1.95697199e-09] [-1.14512449e-09 2.37060623e-09 -1.95697199e-09] [ 1.14512449e-09 -2.37060623e-09 -1.95697199e-09] [ 6.94808570e-09 3.62580240e-09 3.56249822e-09] [-6.94808570e-09 -3.62580240e-09 3.56249822e-09] [ 6.94808570e-09 -3.62580240e-09 3.56249822e-09] [-6.94808570e-09 3.62580240e-09 3.56249822e-09] [ 6.94808570e-09 3.62580240e-09 3.56249822e-09] [-6.94808570e-09 -3.62580240e-09 3.56249822e-09] [ 6.94808570e-09 -3.62580240e-09 3.56249822e-09] [-6.94808570e-09 3.62580240e-09 3.56249822e-09]] stress = [-9.91143538e-11 8.69445123e-11 7.93004899e-11 5.08378734e-58 0.00000000e+00 0.00000000e+00] energy per atom = -6.69260651169775 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0