element(s): ['Si'] AFLOW prototype label: A_hP68_194_ef2h2kl Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'x4', 'x5', 'z5', 'x6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.4152', '1.6357247', '0.31830311', '0.81966704', '0.46519346', '0.20236843', '0.54218647', '0.36473096', '0.87644393', '0.86132444', '0.33059886', '0.28059813', '0.064561489'] model name: Tersoff_LAMMPS_Tersoff_1988T2_Si__MO_245095684871_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.31830311] [0.33333333 0.66666667 0.31966704] [0.53480654 0.06961308 0.25 ] [0.79763157 0.59526314 0.25 ] [0.54218647 0.08437294 0.63526904] [0.87644393 0.75288786 0.13867556] [0.28059813 0.94999927 0.06456149]] spacegroup = 194 cell = [[10.4152, 0, 0], [-5.2076, 9.0198277854957, 0], [0, 0, 17.0364]] ========================================= Step Time Energy fmax BFGS: 0 15:39:29 -313.751422 0.3811 BFGS: 1 15:39:29 -313.797737 0.3241 BFGS: 2 15:39:29 -313.849577 0.3131 BFGS: 3 15:39:29 -313.855297 0.3100 BFGS: 4 15:39:29 -313.899607 0.2834 BFGS: 5 15:39:29 -313.934367 0.2572 BFGS: 6 15:39:29 -313.963635 0.2313 BFGS: 7 15:39:29 -313.989819 0.2058 BFGS: 8 15:39:29 -314.014116 0.1806 BFGS: 9 15:39:29 -314.036993 0.1582 BFGS: 10 15:39:29 -314.058501 0.1608 BFGS: 11 15:39:29 -314.078446 0.1609 BFGS: 12 15:39:29 -314.096480 0.1550 BFGS: 13 15:39:29 -314.112158 0.1421 BFGS: 14 15:39:29 -314.124945 0.1204 BFGS: 15 15:39:30 -314.134169 0.0856 BFGS: 16 15:39:30 -314.138004 0.0594 BFGS: 17 15:39:30 -314.141800 0.0374 BFGS: 18 15:39:30 -314.143249 0.0225 BFGS: 19 15:39:30 -314.143778 0.0216 BFGS: 20 15:39:30 -314.144126 0.0213 BFGS: 21 15:39:30 -314.144460 0.0182 BFGS: 22 15:39:30 -314.144730 0.0171 BFGS: 23 15:39:30 -314.144984 0.0155 BFGS: 24 15:39:30 -314.145255 0.0149 BFGS: 25 15:39:30 -314.145551 0.0246 BFGS: 26 15:39:30 -314.145859 0.0294 BFGS: 27 15:39:30 -314.146203 0.0277 BFGS: 28 15:39:30 -314.146586 0.0196 BFGS: 29 15:39:31 -314.146892 0.0101 BFGS: 30 15:39:31 -314.147022 0.0059 BFGS: 31 15:39:31 -314.147052 0.0041 BFGS: 32 15:39:31 -314.147061 0.0045 BFGS: 33 15:39:31 -314.147065 0.0043 BFGS: 34 15:39:31 -314.147066 0.0039 BFGS: 35 15:39:31 -314.147067 0.0037 BFGS: 36 15:39:32 -314.147068 0.0034 BFGS: 37 15:39:32 -314.147070 0.0032 BFGS: 38 15:39:32 -314.147075 0.0029 BFGS: 39 15:39:32 -314.147081 0.0027 BFGS: 40 15:39:32 -314.147090 0.0034 BFGS: 41 15:39:32 -314.147099 0.0035 BFGS: 42 15:39:32 -314.147110 0.0036 BFGS: 43 15:39:33 -314.147127 0.0044 BFGS: 44 15:39:33 -314.147154 0.0056 BFGS: 45 15:39:33 -314.147184 0.0055 BFGS: 46 15:39:33 -314.147203 0.0037 BFGS: 47 15:39:33 -314.147210 0.0017 BFGS: 48 15:39:33 -314.147211 0.0006 BFGS: 49 15:39:33 -314.147212 0.0002 BFGS: 50 15:39:33 -314.147212 0.0001 BFGS: 51 15:39:33 -314.147212 0.0000 BFGS: 52 15:39:33 -314.147212 0.0000 BFGS: 53 15:39:33 -314.147212 0.0000 BFGS: 54 15:39:33 -314.147212 0.0000 BFGS: 55 15:39:33 -314.147212 0.0000 BFGS: 56 15:39:33 -314.147212 0.0000 BFGS: 57 15:39:33 -314.147212 0.0000 BFGS: 58 15:39:34 -314.147212 0.0000 BFGS: 59 15:39:34 -314.147212 0.0000 BFGS: 60 15:39:34 -314.147212 0.0000 Minimization converged after 60 steps. Maximum force component: 1.0034619486037899e-08 eV/Angstrom Maximum stress component: 8.272775826878264e-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', '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 = [[1.20621615e-35 5.58842026e-35 3.18699722e-01] [8.81420834e-35 4.60457175e-36 8.18699722e-01] [3.09966939e-35 0.00000000e+00 6.81300278e-01] [0.00000000e+00 0.00000000e+00 1.81300278e-01] [3.33333333e-01 6.66666667e-01 3.19519610e-01] [6.66666667e-01 3.33333333e-01 8.19519610e-01] [6.66666667e-01 3.33333333e-01 6.80480390e-01] [3.33333333e-01 6.66666667e-01 1.80480390e-01] [5.32008738e-01 6.40174752e-02 2.50000000e-01] [9.35982525e-01 4.67991262e-01 2.50000000e-01] [5.32008738e-01 4.67991262e-01 2.50000000e-01] [4.67991262e-01 9.35982525e-01 7.50000000e-01] [6.40174752e-02 5.32008738e-01 7.50000000e-01] [4.67991262e-01 5.32008738e-01 7.50000000e-01] [7.95892217e-01 5.91784435e-01 2.50000000e-01] [4.08215565e-01 2.04107783e-01 2.50000000e-01] [7.95892217e-01 2.04107783e-01 2.50000000e-01] [2.04107783e-01 4.08215565e-01 7.50000000e-01] [5.91784435e-01 7.95892217e-01 7.50000000e-01] [2.04107783e-01 7.95892217e-01 7.50000000e-01] [5.42465556e-01 8.49311121e-02 6.34931860e-01] [9.15068888e-01 4.57534444e-01 6.34931860e-01] [5.42465556e-01 4.57534444e-01 6.34931860e-01] [4.57534444e-01 9.15068888e-01 1.34931860e-01] [8.49311121e-02 5.42465556e-01 1.34931860e-01] [4.57534444e-01 5.42465556e-01 1.34931860e-01] [8.49311121e-02 5.42465556e-01 3.65068140e-01] [4.57534444e-01 9.15068888e-01 3.65068140e-01] [4.57534444e-01 5.42465556e-01 3.65068140e-01] [9.15068888e-01 4.57534444e-01 8.65068140e-01] [5.42465556e-01 8.49311121e-02 8.65068140e-01] [5.42465556e-01 4.57534444e-01 8.65068140e-01] [8.75553571e-01 7.51107143e-01 1.39390770e-01] [2.48892857e-01 1.24446429e-01 1.39390770e-01] [8.75553571e-01 1.24446429e-01 1.39390770e-01] [1.24446429e-01 2.48892857e-01 6.39390770e-01] [7.51107143e-01 8.75553571e-01 6.39390770e-01] [1.24446429e-01 8.75553571e-01 6.39390770e-01] [7.51107143e-01 8.75553571e-01 8.60609230e-01] [1.24446429e-01 2.48892857e-01 8.60609230e-01] [1.24446429e-01 8.75553571e-01 8.60609230e-01] [2.48892857e-01 1.24446429e-01 3.60609230e-01] [8.75553571e-01 7.51107143e-01 3.60609230e-01] [8.75553571e-01 1.24446429e-01 3.60609230e-01] [2.79161190e-01 9.49576875e-01 6.46057813e-02] [5.04231247e-02 3.29584315e-01 6.46057813e-02] [6.70415685e-01 7.20838810e-01 6.46057813e-02] [7.20838810e-01 5.04231247e-02 5.64605781e-01] [9.49576875e-01 6.70415685e-01 5.64605781e-01] [3.29584315e-01 2.79161190e-01 5.64605781e-01] [9.49576875e-01 2.79161190e-01 9.35394219e-01] [3.29584315e-01 5.04231247e-02 9.35394219e-01] [7.20838810e-01 6.70415685e-01 9.35394219e-01] [5.04231247e-02 7.20838810e-01 4.35394219e-01] [6.70415685e-01 9.49576875e-01 4.35394219e-01] [2.79161190e-01 3.29584315e-01 4.35394219e-01] [7.20838810e-01 5.04231247e-02 9.35394219e-01] [9.49576875e-01 6.70415685e-01 9.35394219e-01] [3.29584315e-01 2.79161190e-01 9.35394219e-01] [2.79161190e-01 9.49576875e-01 4.35394219e-01] [5.04231247e-02 3.29584315e-01 4.35394219e-01] [6.70415685e-01 7.20838810e-01 4.35394219e-01] [5.04231247e-02 7.20838810e-01 6.46057813e-02] [6.70415685e-01 9.49576875e-01 6.46057813e-02] [2.79161190e-01 3.29584315e-01 6.46057813e-02] [9.49576875e-01 2.79161190e-01 5.64605781e-01] [3.29584315e-01 5.04231247e-02 5.64605781e-01] [7.20838810e-01 6.70415685e-01 5.64605781e-01]] cellpar = Cell([[10.31388930805583, 1.7832936150582615e-17, 1.7140133027754717e-37], [-5.156944654027915, 8.93209015259705, 1.9766901488888685e-37], [-3.2344338410563276e-38, 1.2242849040951796e-37, 16.896943669559402]]) forces = [[-3.39009336e-30 1.17436279e-30 -7.84006209e-09] [ 2.03405601e-30 -1.17436279e-30 -7.84006209e-09] [ 2.03405601e-30 -1.17436279e-30 7.84006209e-09] [-2.37306535e-30 1.76154418e-30 7.84006209e-09] [-5.08514003e-31 2.93590697e-31 -1.00346195e-08] [ 5.08514003e-31 -2.93590697e-31 -1.00346195e-08] [ 4.76731878e-31 -2.38542441e-31 1.00346195e-08] [-5.08514003e-31 2.93590697e-31 1.00346195e-08] [ 2.86665202e-25 -3.02632330e-09 -9.60098084e-47] [ 2.62087285e-09 1.51316165e-09 9.15598698e-47] [-2.62087285e-09 1.51316165e-09 4.44993862e-48] [-2.00574120e-26 3.02632330e-09 9.60098084e-47] [-2.62087285e-09 -1.51316165e-09 2.77694547e-31] [ 2.62087285e-09 -1.51316165e-09 -4.44993862e-48] [-5.49615277e-25 3.43088028e-09 -2.77694547e-31] [-2.97122948e-09 -1.71544014e-09 1.38847274e-31] [ 2.97122948e-09 -1.71544014e-09 1.38847274e-31] [ 5.49615277e-25 -3.43088028e-09 -1.08844339e-46] [ 2.97122948e-09 1.71544014e-09 1.03799535e-46] [-2.97122948e-09 1.71544014e-09 5.04480360e-48] [-7.90628564e-26 -2.88565824e-09 7.47562696e-10] [ 2.49905335e-09 1.44282912e-09 7.47562696e-10] [-2.49905335e-09 1.44282912e-09 7.47562696e-10] [-1.87544933e-25 2.88565824e-09 7.47562696e-10] [-2.49905335e-09 -1.44282912e-09 7.47562696e-10] [ 2.49905335e-09 -1.44282912e-09 7.47562696e-10] [-2.49905335e-09 -1.44282912e-09 -7.47562696e-10] [-1.87544933e-25 2.88565824e-09 -7.47562696e-10] [ 2.49905335e-09 -1.44282912e-09 -7.47562696e-10] [ 2.49905335e-09 1.44282912e-09 -7.47562696e-10] [-7.90628564e-26 -2.88565824e-09 -7.47562696e-10] [-2.49905335e-09 1.44282912e-09 -7.47562696e-10] [ 9.08682784e-26 -2.95546126e-09 1.48697308e-09] [ 2.55950453e-09 1.47773063e-09 1.48697308e-09] [-2.55950453e-09 1.47773063e-09 1.48697308e-09] [-3.57476068e-25 2.95546126e-09 1.48697308e-09] [-2.55950453e-09 -1.47773063e-09 1.48697308e-09] [ 2.55950453e-09 -1.47773063e-09 1.48697308e-09] [-2.55950453e-09 -1.47773063e-09 -1.48697308e-09] [-9.08682784e-26 2.95546126e-09 -1.48697308e-09] [ 2.55950453e-09 -1.47773063e-09 -1.48697308e-09] [ 2.55950453e-09 1.47773063e-09 -1.48697308e-09] [ 3.57476068e-25 -2.95546126e-09 -1.48697308e-09] [-2.55950453e-09 1.47773063e-09 -1.48697308e-09] [ 7.71512638e-10 1.99574659e-09 -2.39857711e-09] [-2.11412357e-09 -3.29723752e-10 -2.39857711e-09] [ 1.34261093e-09 -1.66602284e-09 -2.39857711e-09] [-7.71512638e-10 -1.99574659e-09 -2.39857711e-09] [ 2.11412357e-09 3.29723752e-10 -2.39857711e-09] [-1.34261093e-09 1.66602284e-09 -2.39857711e-09] [ 1.34261093e-09 1.66602284e-09 2.39857711e-09] [ 7.71512638e-10 -1.99574659e-09 2.39857711e-09] [-2.11412357e-09 3.29723752e-10 2.39857711e-09] [-1.34261093e-09 -1.66602284e-09 2.39857711e-09] [-7.71512638e-10 1.99574659e-09 2.39857711e-09] [ 2.11412357e-09 -3.29723752e-10 2.39857711e-09] [-7.71512638e-10 -1.99574659e-09 2.39857711e-09] [ 2.11412357e-09 3.29723752e-10 2.39857711e-09] [-1.34261093e-09 1.66602284e-09 2.39857711e-09] [ 7.71512638e-10 1.99574659e-09 2.39857711e-09] [-2.11412357e-09 -3.29723752e-10 2.39857711e-09] [ 1.34261093e-09 -1.66602284e-09 2.39857711e-09] [-1.34261093e-09 -1.66602284e-09 -2.39857711e-09] [-7.71512638e-10 1.99574659e-09 -2.39857711e-09] [ 2.11412357e-09 -3.29723752e-10 -2.39857711e-09] [ 1.34261093e-09 1.66602284e-09 -2.39857711e-09] [ 7.71512638e-10 -1.99574659e-09 -2.39857711e-09] [-2.11412357e-09 3.29723752e-10 -2.39857711e-09]] stress = [-4.04162534e-11 -4.04162534e-11 8.27277583e-11 2.72231233e-34 -2.82910997e-34 1.13648471e-26] energy per atom = -4.619811937788249 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0