element(s): ['Si'] AFLOW prototype label: A_oF16_69_gh Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2787', '0.57961783', '0.52892108', '0.27623302', '0.77184474'] model name: Sim_LAMMPS_MEAM_LenoskySadighAlonso_2000_Si__SM_622320990752_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0.27623302 0. ] [0.22815526 0. 0. ]] spacegroup = 69 cell = [[5.3781, 0, 0], [0, 9.2787, 0], [0, 0, 4.9077]] ========================================= Step Time Energy fmax BFGS: 0 16:52:28 -66.885587 1.5162 BFGS: 1 16:52:28 -66.960563 1.4840 BFGS: 2 16:52:28 -67.119294 1.3948 BFGS: 3 16:52:28 -67.258025 1.2843 BFGS: 4 16:52:28 -67.375418 1.1539 BFGS: 5 16:52:28 -67.470532 1.0062 BFGS: 6 16:52:28 -67.543637 0.8621 BFGS: 7 16:52:28 -67.602340 0.8090 BFGS: 8 16:52:28 -67.659672 0.8565 BFGS: 9 16:52:28 -67.726817 0.9961 BFGS: 10 16:52:28 -67.814242 1.2226 BFGS: 11 16:52:28 -67.931606 1.5311 BFGS: 12 16:52:28 -68.088761 1.9195 BFGS: 13 16:52:28 -68.296925 2.3884 BFGS: 14 16:52:28 -68.567777 2.8842 BFGS: 15 16:52:28 -68.889547 3.0503 BFGS: 16 16:52:28 -69.206855 2.7447 BFGS: 17 16:52:28 -69.465257 2.0415 BFGS: 18 16:52:28 -69.637731 0.9773 BFGS: 19 16:52:28 -69.741258 1.0518 BFGS: 20 16:52:28 -69.841742 1.3778 BFGS: 21 16:52:28 -69.951674 1.0348 BFGS: 22 16:52:28 -69.974801 0.5320 BFGS: 23 16:52:28 -69.990985 0.5930 BFGS: 24 16:52:28 -70.002275 0.7234 BFGS: 25 16:52:29 -70.030861 0.9927 BFGS: 26 16:52:29 -70.056416 1.3790 BFGS: 27 16:52:29 -70.070525 1.3249 BFGS: 28 16:52:29 -70.109947 1.1522 BFGS: 29 16:52:29 -70.134842 0.4231 BFGS: 30 16:52:29 -70.138121 0.2530 BFGS: 31 16:52:29 -70.143713 0.3542 BFGS: 32 16:52:29 -70.155303 0.4754 BFGS: 33 16:52:29 -70.165723 0.3838 BFGS: 34 16:52:29 -70.170839 0.1478 BFGS: 35 16:52:29 -70.171496 0.0490 BFGS: 36 16:52:29 -70.171577 0.0205 BFGS: 37 16:52:29 -70.171615 0.0166 BFGS: 38 16:52:29 -70.171718 0.0252 BFGS: 39 16:52:29 -70.171782 0.0207 BFGS: 40 16:52:29 -70.171805 0.0066 BFGS: 41 16:52:29 -70.171807 0.0008 BFGS: 42 16:52:29 -70.171808 0.0000 BFGS: 43 16:52:29 -70.171808 0.0000 BFGS: 44 16:52:29 -70.171808 0.0000 BFGS: 45 16:52:29 -70.171808 0.0000 Minimization converged after 45 steps. Maximum force component: 1.171830018437126e-09 eV/Angstrom Maximum stress component: 3.302123161839107e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 2.55454765e-01 0.00000000e+00] [0.00000000e+00 7.44545235e-01 0.00000000e+00] [0.00000000e+00 7.55454765e-01 5.00000000e-01] [0.00000000e+00 2.44545235e-01 5.00000000e-01] [5.00000000e-01 2.55454765e-01 5.00000000e-01] [5.00000000e-01 7.44545235e-01 5.00000000e-01] [5.00000000e-01 7.55454765e-01 0.00000000e+00] [5.00000000e-01 2.44545235e-01 0.00000000e+00] [2.64778876e-01 1.00000000e+00 0.00000000e+00] [7.35221124e-01 1.00000000e+00 7.28806475e-37] [2.64778876e-01 5.00000000e-01 5.00000000e-01] [7.35221124e-01 5.00000000e-01 5.00000000e-01] [7.64778876e-01 1.00000000e+00 5.00000000e-01] [2.35221124e-01 1.00000000e+00 5.00000000e-01] [7.64778876e-01 5.00000000e-01 0.00000000e+00] [2.35221124e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[5.101076867062604, -1.8638762833300523e-55, 1.4284550712971284e-37], [-1.9587907286106376e-55, 8.813279496511326, -2.5779460138259898e-18], [-1.0647630700623562e-36, -1.3222141941042758e-18, 4.737209103498701]]) forces = [[-1.22711004e-65 5.52119408e-10 -1.61498796e-28] [ 1.22711004e-65 -5.52119408e-10 1.61498796e-28] [-1.22711004e-65 5.52119408e-10 -1.61498796e-28] [ 1.22711004e-65 -5.52119408e-10 1.61498796e-28] [-1.22711004e-65 5.52119408e-10 -1.61498796e-28] [ 1.22711004e-65 -5.52119408e-10 1.61498796e-28] [-1.22711004e-65 5.52119408e-10 -1.61498796e-28] [ 1.22711004e-65 -5.52119408e-10 1.61498796e-28] [ 1.17183002e-09 -4.28173548e-65 3.28147679e-47] [-1.17183002e-09 4.28173548e-65 -3.28147679e-47] [ 1.17183002e-09 -4.28173548e-65 3.28147679e-47] [-1.17183002e-09 4.28173548e-65 -3.28147679e-47] [ 1.17183002e-09 -3.39475178e-33 3.28157609e-47] [-1.17183002e-09 6.78950356e-33 -3.28167538e-47] [ 1.17183002e-09 -4.28173548e-65 3.28147679e-47] [-1.17183002e-09 4.28173548e-65 -3.28147679e-47]] stress = [-3.30212316e-010 -2.25303319e-010 -1.33474163e-010 3.17785427e-103 -4.83473365e-047 7.60841389e-066] energy per atom = -4.385737969082674 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0