element(s): ['Ce', 'Si'] AFLOW prototype label: AB2_tI12_141_a_e Parameter names: ['a', 'c/a', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['4.0873', '3.5120006', '0.45793501'] Parameter values for parameter set 1: ['4.2713', '3.2840587', '0.29037667'] Parameter values for parameter set 2: ['4.0235', '3.6801789', '0.29237114'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ce', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.58293501]] spacegroup = 141 cell = [[4.0873, 0, 0], [0, 4.0873, 0], [0, 0, 14.3546]] ========================================= Step Time Energy fmax BFGS: 0 21:37:09 -36.047957 2.032134 BFGS: 1 21:37:09 -36.140890 2.007993 BFGS: 2 21:37:09 -36.295330 1.957081 BFGS: 3 21:37:09 -36.443801 1.897254 BFGS: 4 21:37:09 -36.586250 1.829206 BFGS: 5 21:37:09 -36.722309 1.753257 BFGS: 6 21:37:09 -36.851500 1.669565 BFGS: 7 21:37:09 -36.973303 1.578251 BFGS: 8 21:37:09 -37.087189 1.479447 BFGS: 9 21:37:09 -37.192635 1.373323 BFGS: 10 21:37:09 -37.289135 1.260103 BFGS: 11 21:37:09 -37.376204 1.140072 BFGS: 12 21:37:10 -37.453392 1.013577 BFGS: 13 21:37:10 -37.520287 0.881026 BFGS: 14 21:37:10 -37.576523 0.742876 BFGS: 15 21:37:10 -37.621792 0.599637 BFGS: 16 21:37:10 -37.655854 0.451879 BFGS: 17 21:37:10 -37.678565 0.300291 BFGS: 18 21:37:10 -37.689952 0.145897 BFGS: 19 21:37:10 -37.691655 0.079816 BFGS: 20 21:37:10 -37.691925 0.081026 BFGS: 21 21:37:10 -37.696110 0.070595 BFGS: 22 21:37:10 -37.697885 0.039565 BFGS: 23 21:37:10 -37.698555 0.015464 BFGS: 24 21:37:10 -37.698589 0.002578 BFGS: 25 21:37:10 -37.698592 0.001247 BFGS: 26 21:37:10 -37.698592 0.000584 BFGS: 27 21:37:10 -37.698592 0.000070 BFGS: 28 21:37:10 -37.698592 0.000012 BFGS: 29 21:37:10 -37.698592 0.000001 BFGS: 30 21:37:10 -37.698592 0.000000 BFGS: 31 21:37:10 -37.698592 0.000000 Minimization converged after 31 steps. Maximum force component: 5.763552047910351e-10 eV/Angstrom Maximum stress component: 3.7118093879095516e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ce', 'Ce', 'Ce', 'Ce', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.57778243e-32 4.81573704e-32 3.90088539e-32] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [9.68332260e-34 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [5.07145395e-33 0.00000000e+00 5.83907703e-01] [5.00000000e-01 5.00000000e-01 8.39077035e-02] [2.82545582e-32 5.00000000e-01 8.33907703e-01] [5.00000000e-01 0.00000000e+00 3.33907703e-01] [5.00000000e-01 2.39400959e-32 1.66092297e-01] [1.85236343e-32 5.00000000e-01 6.66092297e-01] [5.00000000e-01 5.00000000e-01 9.16092297e-01] [0.00000000e+00 0.00000000e+00 4.16092297e-01]] cellpar = Cell([[3.9580356669401433, 5.307791494372815e-37, 8.055379835061004e-40], [6.906827647584849e-38, 3.9580356669401433, -3.106645135698937e-18], [-2.418849609558861e-38, -1.0371749151898408e-17, 13.192054004818386]]) forces = [[-1.46359669e-31 2.19539503e-31 -4.06511549e-32] [-1.95146225e-31 4.87865562e-32 4.06511549e-32] [ 4.25666118e-70 2.43932781e-32 -1.91461789e-50] [ 4.87865562e-32 -1.21966391e-31 9.57308943e-50] [-1.21966391e-32 4.53137290e-28 -5.76355205e-10] [ 1.05678506e-48 4.53332437e-28 -5.76355205e-10] [ 2.43932781e-31 4.53137290e-28 -5.76355205e-10] [ 1.95146225e-31 4.53137290e-28 -5.76355205e-10] [-2.43932781e-32 -4.53186077e-28 5.76355205e-10] [-2.43932781e-32 -4.52942144e-28 5.76355205e-10] [ 4.87865562e-32 -4.53161684e-28 5.76355205e-10] [ 9.75731125e-32 -4.53186077e-28 5.76355205e-10]] stress = [-8.12521983e-12 -8.12521983e-12 -3.71180939e-11 -7.09301982e-27 7.69756237e-49 1.51929084e-64] energy per atom = -3.0943925693372827 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Ce', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.41537667]] spacegroup = 141 cell = [[4.2713, 0, 0], [0, 4.2713, 0], [0, 0, 14.0272]] ========================================= Step Time Energy fmax BFGS: 0 21:37:14 -35.284652 2.014190 BFGS: 1 21:37:14 -35.397605 1.971708 BFGS: 2 21:37:14 -35.588365 1.903142 BFGS: 3 21:37:14 -35.774297 1.834070 BFGS: 4 21:37:14 -35.955873 1.761878 BFGS: 5 21:37:14 -36.132832 1.684809 BFGS: 6 21:37:14 -36.304595 1.601560 BFGS: 7 21:37:14 -36.470419 1.511135 BFGS: 8 21:37:14 -36.629465 1.412771 BFGS: 9 21:37:14 -36.780836 1.305897 BFGS: 10 21:37:14 -36.923584 1.190103 BFGS: 11 21:37:14 -37.056723 1.065133 BFGS: 12 21:37:14 -37.179234 0.930862 BFGS: 13 21:37:14 -37.290062 0.816457 BFGS: 14 21:37:14 -37.388120 0.727919 BFGS: 15 21:37:14 -37.472279 0.631752 BFGS: 16 21:37:14 -37.541350 0.527547 BFGS: 17 21:37:14 -37.594048 0.414517 BFGS: 18 21:37:14 -37.628895 0.290825 BFGS: 19 21:37:14 -37.643843 0.263219 BFGS: 20 21:37:14 -37.645854 0.282335 BFGS: 21 21:37:14 -37.657904 0.327143 BFGS: 22 21:37:14 -37.671926 0.300554 BFGS: 23 21:37:14 -37.683746 0.224497 BFGS: 24 21:37:14 -37.692560 0.130879 BFGS: 25 21:37:14 -37.697689 0.072600 BFGS: 26 21:37:14 -37.698453 0.034492 BFGS: 27 21:37:14 -37.698540 0.017735 BFGS: 28 21:37:14 -37.698583 0.003150 BFGS: 29 21:37:14 -37.698590 0.000750 BFGS: 30 21:37:14 -37.698592 0.000061 BFGS: 31 21:37:14 -37.698592 0.000013 BFGS: 32 21:37:14 -37.698592 0.000001 BFGS: 33 21:37:15 -37.698592 0.000000 BFGS: 34 21:37:15 -37.698592 0.000000 Minimization converged after 34 steps. Maximum force component: 2.02670171091295e-09 eV/Angstrom Maximum stress component: 5.7367303421270296e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ce', 'Ce', 'Ce', 'Ce', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.75100888e-33 0.00000000e+00 9.36034464e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.01565097e-33 5.00000000e-01 2.50000000e-01] [5.00000000e-01 9.34247643e-33 7.50000000e-01] [1.44263835e-33 0.00000000e+00 4.16092297e-01] [5.00000000e-01 5.00000000e-01 9.16092297e-01] [1.54057388e-33 5.00000000e-01 6.66092297e-01] [5.00000000e-01 1.01210161e-32 1.66092297e-01] [5.00000000e-01 4.67123822e-33 3.33907703e-01] [1.98672706e-33 5.00000000e-01 8.33907703e-01] [5.00000000e-01 5.00000000e-01 8.39077035e-02] [4.63881552e-33 0.00000000e+00 5.83907703e-01]] cellpar = Cell([[3.9580356669134855, 4.1766390188464984e-38, -2.0995016023824695e-39], [5.332514698355063e-38, 3.958035666913485, 1.976604799511945e-17], [1.0715479831994195e-38, 6.112561045572074e-17, 13.19205400561732]]) forces = [[-4.39079006e-31 8.53764734e-32 -3.25209240e-31] [-4.63472284e-31 -9.75731125e-32 2.03255775e-31] [ 2.68326059e-31 4.39079006e-31 4.87813859e-31] [ 2.68326059e-31 4.87865562e-32 -3.25209240e-31] [ 2.43932781e-31 9.39061718e-27 2.02670171e-09] [-4.87865562e-31 9.39061108e-27 2.02670171e-09] [-4.87865562e-32 9.39017200e-27 2.02670171e-09] [-3.04915976e-32 9.39100137e-27 2.02670171e-09] [ 4.87865562e-31 -9.39085501e-27 -2.02670171e-09] [ 2.92719337e-31 -9.39071475e-27 -2.02670171e-09] [ 1.40261349e-31 -9.39051351e-27 -2.02670171e-09] [ 1.21966391e-31 -9.39061108e-27 -2.02670171e-09]] stress = [ 6.62363318e-12 6.62363318e-12 5.73673034e-11 -2.22851959e-27 5.12261320e-49 -3.11428917e-65] energy per atom = -3.09439256933725 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Ce', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.41737114]] spacegroup = 141 cell = [[4.0235, 0, 0], [0, 4.0235, 0], [0, 0, 14.8072]] ========================================= Step Time Energy fmax BFGS: 0 21:37:18 -35.626156 2.268996 BFGS: 1 21:37:18 -35.724848 2.246451 BFGS: 2 21:37:18 -35.874081 2.209375 BFGS: 3 21:37:18 -36.019551 2.168237 BFGS: 4 21:37:18 -36.160949 2.122316 BFGS: 5 21:37:18 -36.297941 2.071083 BFGS: 6 21:37:18 -36.430175 2.014137 BFGS: 7 21:37:18 -36.557292 1.951175 BFGS: 8 21:37:18 -36.678926 1.881982 BFGS: 9 21:37:18 -36.794707 1.806419 BFGS: 10 21:37:18 -36.904270 1.724426 BFGS: 11 21:37:18 -37.007260 1.636025 BFGS: 12 21:37:18 -37.103335 1.541327 BFGS: 13 21:37:18 -37.192179 1.440519 BFGS: 14 21:37:18 -37.273500 1.333854 BFGS: 15 21:37:18 -37.347043 1.221643 BFGS: 16 21:37:18 -37.412596 1.104254 BFGS: 17 21:37:18 -37.469991 0.982103 BFGS: 18 21:37:18 -37.519119 0.855651 BFGS: 19 21:37:18 -37.559939 0.725409 BFGS: 20 21:37:18 -37.592495 0.591953 BFGS: 21 21:37:18 -37.616952 0.455975 BFGS: 22 21:37:18 -37.633672 0.318426 BFGS: 23 21:37:18 -37.643435 0.231897 BFGS: 24 21:37:18 -37.647993 0.267807 BFGS: 25 21:37:18 -37.651832 0.275358 BFGS: 26 21:37:18 -37.663141 0.262807 BFGS: 27 21:37:19 -37.677630 0.210985 BFGS: 28 21:37:19 -37.690128 0.142134 BFGS: 29 21:37:19 -37.697530 0.073881 BFGS: 30 21:37:19 -37.698484 0.020369 BFGS: 31 21:37:19 -37.698577 0.002569 BFGS: 32 21:37:19 -37.698591 0.001066 BFGS: 33 21:37:19 -37.698592 0.000533 BFGS: 34 21:37:19 -37.698593 0.000164 BFGS: 35 21:37:19 -37.698592 0.000018 BFGS: 36 21:37:19 -37.698592 0.000002 BFGS: 37 21:37:19 -37.698592 0.000000 BFGS: 38 21:37:19 -37.698592 0.000000 Minimization converged after 38 steps. Maximum force component: 5.849390520438988e-09 eV/Angstrom Maximum stress component: 9.836928908824381e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ce', 'Ce', 'Ce', 'Ce', '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] [2.77318121e-32 5.00000000e-01 2.50000000e-01] [5.00000000e-01 3.58128263e-32 7.50000000e-01] [4.33648152e-33 3.34772072e-32 4.16092297e-01] [5.00000000e-01 5.00000000e-01 9.16092297e-01] [9.31702330e-33 5.00000000e-01 6.66092297e-01] [5.00000000e-01 2.49132705e-32 1.66092297e-01] [5.00000000e-01 5.44977792e-33 3.33907703e-01] [3.24454692e-32 5.00000000e-01 8.33907703e-01] [5.00000000e-01 5.00000000e-01 8.39077034e-02] [5.88221211e-33 0.00000000e+00 5.83907703e-01]] cellpar = Cell([[3.9580356671845243, -5.259659409900466e-37, -1.4194911294794835e-39], [3.878152084645918e-37, 3.958035667184523, 1.586695249420911e-17], [1.806552231188702e-39, 5.87262358655084e-17, 13.19205400417591]]) forces = [[ 3.82498824e-68 3.90292450e-31 6.09767324e-32] [-9.53254867e-69 -9.75731125e-32 2.03255775e-31] [ 1.95146225e-31 9.75731125e-32 3.91150578e-49] [ 3.90292450e-31 -1.80964186e-49 -4.06511549e-32] [-8.01029885e-49 -2.60394121e-26 -5.84939052e-09] [-8.01029885e-49 -2.60393633e-26 -5.84939052e-09] [-8.01029885e-49 -2.60391682e-26 -5.84939052e-09] [-8.01029885e-49 -2.60395585e-26 -5.84939052e-09] [ 8.01029885e-49 2.60393146e-26 5.84939052e-09] [ 8.01029885e-49 2.60394609e-26 5.84939052e-09] [ 4.87865562e-32 2.60395585e-26 5.84939052e-09] [ 8.01029885e-49 2.60393633e-26 5.84939052e-09]] stress = [ 7.51905977e-11 7.51905977e-11 -9.83692891e-11 1.04545845e-26 -2.36063225e-34 2.78428285e-50] energy per atom = -3.094392569336913 =============================================== Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0