element(s): ['Si'] AFLOW prototype label: A_hP40_191_hjmno Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2149', '1.0165836', '0.61228571', '0.75779551', '0.86747065', '0.38051764', '0.81323099', '0.79060657', '0.68780964'] model name: Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.61228571] [0.75779551 0. 0. ] [0.86747065 0.7349413 0.5 ] [0.38051764 0. 0.81323099] [0.79060657 0.58121314 0.68780964]] spacegroup = 191 cell = [[10.2149, 0, 0], [-5.10745, 8.8463628971177, 0], [0, 0, 10.3843]] ========================================= Step Time Energy fmax BFGS: 0 15:25:52 -181.738488 0.329493 BFGS: 1 15:25:52 -181.749800 0.326434 BFGS: 2 15:25:52 -181.776152 0.301758 BFGS: 3 15:25:53 -181.783752 0.286062 BFGS: 4 15:25:53 -181.805541 0.225949 BFGS: 5 15:25:53 -181.818396 0.186270 BFGS: 6 15:25:54 -181.831950 0.189292 BFGS: 7 15:25:54 -181.843046 0.238623 BFGS: 8 15:25:55 -181.854548 0.166786 BFGS: 9 15:25:56 -181.864577 0.150456 BFGS: 10 15:25:57 -181.875207 0.131381 BFGS: 11 15:25:58 -181.883426 0.145019 BFGS: 12 15:25:58 -181.887748 0.100609 BFGS: 13 15:25:59 -181.889725 0.064794 BFGS: 14 15:25:59 -181.890865 0.034354 BFGS: 15 15:25:59 -181.891539 0.039140 BFGS: 16 15:25:59 -181.891788 0.024973 BFGS: 17 15:26:00 -181.891861 0.025517 BFGS: 18 15:26:00 -181.891917 0.025402 BFGS: 19 15:26:01 -181.891999 0.024667 BFGS: 20 15:26:01 -181.892091 0.023372 BFGS: 21 15:26:01 -181.892188 0.021748 BFGS: 22 15:26:01 -181.892312 0.019742 BFGS: 23 15:26:02 -181.892521 0.023540 BFGS: 24 15:26:02 -181.892861 0.034535 BFGS: 25 15:26:02 -181.893251 0.032406 BFGS: 26 15:26:02 -181.893478 0.013864 BFGS: 27 15:26:03 -181.893532 0.004345 BFGS: 28 15:26:03 -181.893537 0.002021 BFGS: 29 15:26:03 -181.893538 0.001198 BFGS: 30 15:26:03 -181.893538 0.000302 BFGS: 31 15:26:04 -181.893538 0.000022 BFGS: 32 15:26:04 -181.893538 0.000008 BFGS: 33 15:26:04 -181.893538 0.000003 BFGS: 34 15:26:04 -181.893538 0.000001 BFGS: 35 15:26:04 -181.893538 0.000000 BFGS: 36 15:26:05 -181.893538 0.000000 BFGS: 37 15:26:05 -181.893538 0.000000 Minimization converged after 37 steps. Maximum force component: 4.240147566825919e-09 eV/Angstrom Maximum stress component: 7.071508073988614e-11 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.33333330e-01 6.66666670e-01 6.13097873e-01] [6.66666663e-01 3.33333337e-01 6.13097873e-01] [6.66666663e-01 3.33333337e-01 3.86902127e-01] [3.33333330e-01 6.66666670e-01 3.86902127e-01] [7.58480060e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 7.58480067e-01 0.00000000e+00] [2.41519933e-01 2.41519940e-01 6.13572055e-36] [2.41519933e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 2.41519940e-01 8.08771897e-37] [7.58480060e-01 7.58480067e-01 0.00000000e+00] [8.67613852e-01 7.35227715e-01 5.00000000e-01] [2.64772285e-01 1.32386148e-01 5.00000000e-01] [8.67613852e-01 1.32386148e-01 5.00000000e-01] [1.32386141e-01 2.64772292e-01 5.00000000e-01] [7.35227708e-01 8.67613859e-01 5.00000000e-01] [1.32386141e-01 8.67613859e-01 5.00000000e-01] [3.80181381e-01 3.33333361e-09 8.12508874e-01] [9.99999997e-01 3.80181388e-01 8.12508874e-01] [6.19818612e-01 6.19818619e-01 8.12508874e-01] [6.19818612e-01 3.33333361e-09 8.12508874e-01] [9.99999997e-01 6.19818619e-01 8.12508874e-01] [3.80181381e-01 3.80181388e-01 8.12508874e-01] [9.99999997e-01 3.80181388e-01 1.87491126e-01] [3.80181381e-01 3.33333361e-09 1.87491126e-01] [6.19818612e-01 6.19818619e-01 1.87491126e-01] [9.99999997e-01 6.19818619e-01 1.87491126e-01] [6.19818612e-01 3.33333361e-09 1.87491126e-01] [3.80181381e-01 3.80181388e-01 1.87491126e-01] [7.90619706e-01 5.81239422e-01 6.87235085e-01] [4.18760578e-01 2.09380294e-01 6.87235085e-01] [7.90619706e-01 2.09380294e-01 6.87235085e-01] [2.09380287e-01 4.18760585e-01 6.87235085e-01] [5.81239415e-01 7.90619713e-01 6.87235085e-01] [2.09380287e-01 7.90619713e-01 6.87235085e-01] [5.81239415e-01 7.90619713e-01 3.12764915e-01] [2.09380287e-01 4.18760585e-01 3.12764915e-01] [2.09380287e-01 7.90619713e-01 3.12764915e-01] [4.18760578e-01 2.09380294e-01 3.12764915e-01] [7.90619706e-01 5.81239422e-01 3.12764915e-01] [7.90619706e-01 2.09380294e-01 3.12764915e-01]] cellpar = Cell([[10.153198437754083, 6.995254427526312e-18, -3.649872555585542e-38], [-5.076599218877042, 8.792927776759507, 1.4178824581020433e-37], [7.618240497186313e-37, 1.0366813549688475e-36, 10.266409883182341]]) forces = [[-1.00118266e-30 5.78033080e-31 4.24014757e-09] [ 1.16804644e-30 -5.78033080e-31 4.24014757e-09] [ 1.00118266e-30 -5.78033080e-31 -4.24014757e-09] [ 1.66863777e-31 -5.78033080e-31 -4.24014757e-09] [ 1.11792613e-09 7.70145893e-28 -4.01872170e-48] [-5.58963063e-10 9.68152425e-10 1.56117095e-47] [-5.58963063e-10 -9.68152425e-10 -1.15929878e-47] [-1.11792613e-09 -7.70145893e-28 4.01872170e-48] [ 5.58963063e-10 -9.68152425e-10 -1.56117095e-47] [ 5.58963063e-10 9.68152425e-10 1.15929878e-47] [-9.99946921e-26 1.96052006e-09 4.63991997e-31] [-1.69786017e-09 -9.80260028e-10 -3.37448725e-31] [ 1.69786017e-09 -9.80260028e-10 -4.21810906e-32] [ 9.99946921e-26 -1.96052006e-09 -3.37448725e-31] [ 1.69786017e-09 9.80260028e-10 4.63991997e-31] [-1.69786017e-09 9.80260028e-10 1.98759271e-47] [-2.49439403e-09 -1.71827494e-27 -1.15691750e-09] [ 1.24719702e-09 -2.16020860e-09 -1.15691750e-09] [ 1.24719702e-09 2.16020860e-09 -1.15691750e-09] [ 2.49439403e-09 1.71914199e-27 -1.15691750e-09] [-1.24719702e-09 2.16020860e-09 -1.15691750e-09] [-1.24719702e-09 -2.16020860e-09 -1.15691750e-09] [ 1.24719702e-09 -2.16020860e-09 1.15691750e-09] [-2.49439403e-09 -1.71827494e-27 1.15691750e-09] [ 1.24719702e-09 2.16020860e-09 1.15691750e-09] [-1.24719702e-09 2.16020860e-09 1.15691750e-09] [ 2.49439403e-09 1.71914199e-27 1.15691750e-09] [-1.24719702e-09 -2.16020860e-09 1.15691750e-09] [ 6.96001094e-25 3.25536200e-09 8.91470911e-10] [-2.81922619e-09 -1.62768100e-09 8.91470911e-10] [ 2.81922619e-09 -1.62768100e-09 8.91470911e-10] [ 9.13609909e-26 -3.25536200e-09 8.91470911e-10] [ 2.81922619e-09 1.62768100e-09 8.91470911e-10] [-2.81922619e-09 1.62768100e-09 8.91470911e-10] [ 2.81922619e-09 1.62768100e-09 -8.91470911e-10] [-6.96001094e-25 -3.25536200e-09 -8.91470911e-10] [-2.81922619e-09 1.62768100e-09 -8.91470911e-10] [-2.81922619e-09 -1.62768100e-09 -8.91470911e-10] [-9.13609909e-26 3.25536200e-09 -8.91470911e-10] [ 2.81922619e-09 -1.62768100e-09 -8.91470911e-10]] stress = [-5.43886512e-11 -5.43886512e-11 7.07150807e-11 8.53391616e-34 2.16790587e-34 6.52165163e-27] energy per atom = -4.547338447949353 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0