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 16:10:25 -181.738488 0.329493 BFGS: 1 16:10:25 -181.749800 0.326434 BFGS: 2 16:10:25 -181.776152 0.301758 BFGS: 3 16:10:25 -181.783752 0.286062 BFGS: 4 16:10:25 -181.805541 0.225949 BFGS: 5 16:10:25 -181.818396 0.186270 BFGS: 6 16:10:25 -181.831950 0.189292 BFGS: 7 16:10:25 -181.843046 0.238623 BFGS: 8 16:10:25 -181.854548 0.166786 BFGS: 9 16:10:25 -181.864577 0.150456 BFGS: 10 16:10:26 -181.875207 0.131381 BFGS: 11 16:10:26 -181.883426 0.145019 BFGS: 12 16:10:26 -181.887748 0.100609 BFGS: 13 16:10:26 -181.889725 0.064794 BFGS: 14 16:10:26 -181.890865 0.034354 BFGS: 15 16:10:26 -181.891539 0.039140 BFGS: 16 16:10:26 -181.891788 0.024973 BFGS: 17 16:10:26 -181.891861 0.025517 BFGS: 18 16:10:26 -181.891917 0.025402 BFGS: 19 16:10:26 -181.891999 0.024667 BFGS: 20 16:10:26 -181.892091 0.023372 BFGS: 21 16:10:26 -181.892188 0.021748 BFGS: 22 16:10:26 -181.892312 0.019742 BFGS: 23 16:10:26 -181.892521 0.023540 BFGS: 24 16:10:26 -181.892861 0.034535 BFGS: 25 16:10:26 -181.893251 0.032406 BFGS: 26 16:10:26 -181.893478 0.013864 BFGS: 27 16:10:27 -181.893532 0.004345 BFGS: 28 16:10:27 -181.893537 0.002021 BFGS: 29 16:10:27 -181.893538 0.001198 BFGS: 30 16:10:27 -181.893538 0.000302 BFGS: 31 16:10:27 -181.893538 0.000022 BFGS: 32 16:10:27 -181.893538 0.000008 BFGS: 33 16:10:27 -181.893538 0.000003 BFGS: 34 16:10:27 -181.893538 0.000001 BFGS: 35 16:10:27 -181.893538 0.000000 BFGS: 36 16:10:27 -181.893538 0.000000 BFGS: 37 16:10:27 -181.893538 0.000000 Minimization converged after 37 steps. Maximum force component: 4.24011499348953e-09 eV/Angstrom Maximum stress component: 7.071498946768876e-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 3.18054032e-37] [9.99999997e-01 7.58480067e-01 0.00000000e+00] [2.41519933e-01 2.41519940e-01 5.18278645e-40] [2.41519933e-01 3.33333361e-09 2.79306472e-36] [9.99999997e-01 2.41519940e-01 1.41065346e-36] [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([[10.153198437754073, 1.5195794534326155e-17, 1.1692332420095619e-36], [-5.076599218877036, 8.792927776759504, 1.7406184370619753e-36], [-1.2381837437912938e-38, 3.6776151025859455e-36, 10.266409883182341]]) forces = [[-5.11380465e-48 1.51888646e-45 4.24011499e-09] [ 8.55176859e-31 2.52889473e-31 4.24011499e-09] [ 4.17159443e-31 -4.33524810e-31 -4.24011499e-09] [-5.00591332e-31 2.89016540e-31 -4.24011499e-09] [ 1.11788711e-09 1.67308686e-27 1.28734879e-46] [-5.58943557e-10 9.68118639e-10 1.91645513e-46] [-5.58943557e-10 -9.68118639e-10 -3.20380392e-46] [-1.11788711e-09 -1.67308686e-27 -1.28734879e-46] [ 5.58943557e-10 -9.68118639e-10 -1.91645513e-46] [ 5.58943557e-10 9.68118639e-10 3.20380392e-46] [ 2.51441157e-25 1.96047729e-09 5.18436025e-46] [-1.69782314e-09 -9.80238644e-10 -4.54737805e-46] [ 1.69782314e-09 -9.80238644e-10 -6.36982201e-47] [-4.58236310e-25 -1.96047729e-09 -5.18436025e-46] [ 1.69782314e-09 9.80238644e-10 -4.21810906e-32] [-1.69782314e-09 9.80238644e-10 4.21810906e-32] [-2.49440151e-09 -3.73346527e-27 -1.15689243e-09] [ 1.24720076e-09 -2.16021508e-09 -1.15689243e-09] [ 1.24720076e-09 2.16021508e-09 -1.15689243e-09] [ 2.49440151e-09 3.73330156e-27 -1.15689243e-09] [-1.24720076e-09 2.16021508e-09 -1.15689243e-09] [-1.24720076e-09 -2.16021508e-09 -1.15689243e-09] [ 1.24720076e-09 -2.16021508e-09 1.15689243e-09] [-2.49440151e-09 -3.73382654e-27 1.15689243e-09] [ 1.24720076e-09 2.16021508e-09 1.15689243e-09] [-1.24720076e-09 2.16021508e-09 1.15689243e-09] [ 2.49440151e-09 3.73288723e-27 1.15689243e-09] [-1.24720076e-09 -2.16021508e-09 1.15689243e-09] [ 2.02997778e-25 3.25535197e-09 8.91457791e-10] [-2.81921751e-09 -1.62767599e-09 8.91457791e-10] [ 2.81921751e-09 -1.62767599e-09 8.91457791e-10] [-2.02997778e-25 -3.25535197e-09 8.91457791e-10] [ 2.81921751e-09 1.62767599e-09 8.91457791e-10] [-2.81921751e-09 1.62767599e-09 8.91457791e-10] [ 2.81921751e-09 1.62767599e-09 -8.91457791e-10] [ 5.94562505e-26 -3.25535197e-09 -8.91457791e-10] [-2.81921751e-09 1.62767599e-09 -8.91457791e-10] [-2.81921751e-09 -1.62767599e-09 -8.91457791e-10] [ 2.02997778e-25 3.25535197e-09 -8.91457791e-10] [ 2.81921751e-09 -1.62767599e-09 -8.91457791e-10]] stress = [-5.43897324e-11 -5.43897324e-11 7.07149895e-11 6.37199073e-34 -1.57665881e-34 2.01343154e-27] energy per atom = -4.547338447949351 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0