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: Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 ==== 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 16:29:53 -311.270996 0.567331 BFGS: 1 16:29:53 -311.376460 0.253580 BFGS: 2 16:29:53 -311.416601 0.184094 BFGS: 3 16:29:53 -311.428873 0.179273 BFGS: 4 16:29:53 -311.443060 0.170116 BFGS: 5 16:29:53 -311.446975 0.166396 BFGS: 6 16:29:53 -311.451845 0.160445 BFGS: 7 16:29:53 -311.457576 0.151750 BFGS: 8 16:29:53 -311.466022 0.136321 BFGS: 9 16:29:53 -311.473878 0.119834 BFGS: 10 16:29:53 -311.480470 0.105834 BFGS: 11 16:29:53 -311.487287 0.092460 BFGS: 12 16:29:53 -311.497454 0.123632 BFGS: 13 16:29:54 -311.508723 0.135327 BFGS: 14 16:29:54 -311.518458 0.103393 BFGS: 15 16:29:54 -311.522901 0.048697 BFGS: 16 16:29:54 -311.523895 0.036102 BFGS: 17 16:29:54 -311.524526 0.027108 BFGS: 18 16:29:54 -311.524947 0.017804 BFGS: 19 16:29:54 -311.525190 0.010224 BFGS: 20 16:29:55 -311.525241 0.006705 BFGS: 21 16:29:55 -311.525248 0.007035 BFGS: 22 16:29:55 -311.525250 0.007001 BFGS: 23 16:29:55 -311.525253 0.006838 BFGS: 24 16:29:55 -311.525257 0.006529 BFGS: 25 16:29:55 -311.525267 0.005899 BFGS: 26 16:29:55 -311.525286 0.008561 BFGS: 27 16:29:55 -311.525319 0.009432 BFGS: 28 16:29:55 -311.525356 0.007351 BFGS: 29 16:29:55 -311.525378 0.003849 BFGS: 30 16:29:55 -311.525387 0.002888 BFGS: 31 16:29:55 -311.525391 0.003438 BFGS: 32 16:29:55 -311.525395 0.002481 BFGS: 33 16:29:55 -311.525396 0.000840 BFGS: 34 16:29:56 -311.525396 0.000085 BFGS: 35 16:29:56 -311.525396 0.000017 BFGS: 36 16:29:56 -311.525396 0.000006 BFGS: 37 16:29:56 -311.525396 0.000002 BFGS: 38 16:29:56 -311.525396 0.000000 BFGS: 39 16:29:56 -311.525396 0.000000 BFGS: 40 16:29:56 -311.525396 0.000000 Minimization converged after 40 steps. Maximum force component: 1.692255390723348e-09 eV/Angstrom Maximum stress component: 1.4409084929641221e-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 = [[0.00000000e+00 1.03530637e-35 3.17897370e-01] [1.21622512e-35 1.33894632e-35 8.17897370e-01] [0.00000000e+00 0.00000000e+00 6.82102630e-01] [0.00000000e+00 0.00000000e+00 1.82102630e-01] [3.33333333e-01 6.66666667e-01 3.19313668e-01] [6.66666667e-01 3.33333333e-01 8.19313668e-01] [6.66666667e-01 3.33333333e-01 6.80686332e-01] [3.33333333e-01 6.66666667e-01 1.80686332e-01] [5.33612638e-01 6.72252770e-02 2.50000000e-01] [9.32774723e-01 4.66387362e-01 2.50000000e-01] [5.33612638e-01 4.66387362e-01 2.50000000e-01] [4.66387362e-01 9.32774723e-01 7.50000000e-01] [6.72252770e-02 5.33612638e-01 7.50000000e-01] [4.66387362e-01 5.33612638e-01 7.50000000e-01] [7.98124714e-01 5.96249427e-01 2.50000000e-01] [4.03750573e-01 2.01875286e-01 2.50000000e-01] [7.98124714e-01 2.01875286e-01 2.50000000e-01] [2.01875286e-01 4.03750573e-01 7.50000000e-01] [5.96249427e-01 7.98124714e-01 7.50000000e-01] [2.01875286e-01 7.98124714e-01 7.50000000e-01] [5.42490631e-01 8.49812627e-02 6.35475855e-01] [9.15018737e-01 4.57509369e-01 6.35475855e-01] [5.42490631e-01 4.57509369e-01 6.35475855e-01] [4.57509369e-01 9.15018737e-01 1.35475855e-01] [8.49812627e-02 5.42490631e-01 1.35475855e-01] [4.57509369e-01 5.42490631e-01 1.35475855e-01] [8.49812627e-02 5.42490631e-01 3.64524145e-01] [4.57509369e-01 9.15018737e-01 3.64524145e-01] [4.57509369e-01 5.42490631e-01 3.64524145e-01] [9.15018737e-01 4.57509369e-01 8.64524145e-01] [5.42490631e-01 8.49812627e-02 8.64524145e-01] [5.42490631e-01 4.57509369e-01 8.64524145e-01] [8.76971740e-01 7.53943479e-01 1.39401074e-01] [2.46056521e-01 1.23028260e-01 1.39401074e-01] [8.76971740e-01 1.23028260e-01 1.39401074e-01] [1.23028260e-01 2.46056521e-01 6.39401074e-01] [7.53943479e-01 8.76971740e-01 6.39401074e-01] [1.23028260e-01 8.76971740e-01 6.39401074e-01] [7.53943479e-01 8.76971740e-01 8.60598926e-01] [1.23028260e-01 2.46056521e-01 8.60598926e-01] [1.23028260e-01 8.76971740e-01 8.60598926e-01] [2.46056521e-01 1.23028260e-01 3.60598926e-01] [8.76971740e-01 7.53943479e-01 3.60598926e-01] [8.76971740e-01 1.23028260e-01 3.60598926e-01] [2.79128064e-01 9.50163147e-01 6.50128175e-02] [4.98368526e-02 3.28964917e-01 6.50128175e-02] [6.71035083e-01 7.20871936e-01 6.50128175e-02] [7.20871936e-01 4.98368526e-02 5.65012818e-01] [9.50163147e-01 6.71035083e-01 5.65012818e-01] [3.28964917e-01 2.79128064e-01 5.65012818e-01] [9.50163147e-01 2.79128064e-01 9.34987182e-01] [3.28964917e-01 4.98368526e-02 9.34987182e-01] [7.20871936e-01 6.71035083e-01 9.34987182e-01] [4.98368526e-02 7.20871936e-01 4.34987182e-01] [6.71035083e-01 9.50163147e-01 4.34987182e-01] [2.79128064e-01 3.28964917e-01 4.34987182e-01] [7.20871936e-01 4.98368526e-02 9.34987182e-01] [9.50163147e-01 6.71035083e-01 9.34987182e-01] [3.28964917e-01 2.79128064e-01 9.34987182e-01] [2.79128064e-01 9.50163147e-01 4.34987182e-01] [4.98368526e-02 3.28964917e-01 4.34987182e-01] [6.71035083e-01 7.20871936e-01 4.34987182e-01] [4.98368526e-02 7.20871936e-01 6.50128175e-02] [6.71035083e-01 9.50163147e-01 6.50128175e-02] [2.79128064e-01 3.28964917e-01 6.50128175e-02] [9.50163147e-01 2.79128064e-01 5.65012818e-01] [3.28964917e-01 4.98368526e-02 5.65012818e-01] [7.20871936e-01 6.71035083e-01 5.65012818e-01]] cellpar = Cell([[10.359632111550372, 6.549999507950371e-19, 2.5120504377280494e-38], [-5.179816055775186, 8.97170458246365, 1.650224107986996e-37], [1.292592038509101e-36, 1.2932617782746357e-36, 16.966694310905428]]) forces = [[ 1.36205146e-30 6.21311088e-47 8.13987100e-10] [-1.91538487e-30 9.58401573e-31 8.13987100e-10] [-1.66000022e-30 1.69563355e-30 -8.13987100e-10] [ 1.36205146e-30 -2.35914233e-30 -8.13987100e-10] [ 2.72410292e-30 -1.17957117e-30 -9.46953571e-10] [-3.40512865e-31 -7.22016981e-47 -9.46953571e-10] [-1.36205146e-30 1.17957117e-30 9.46953571e-10] [ 1.36205146e-30 -1.17957117e-30 9.46953571e-10] [ 1.21116273e-25 1.20704719e-09 -6.97102179e-32] [-1.04533353e-09 -6.03523594e-10 5.22826634e-32] [ 1.04533353e-09 -6.03523594e-10 -1.39420436e-31] [-1.21116273e-25 -1.20704719e-09 -2.78840872e-31] [ 1.04533353e-09 6.03523594e-10 1.39420436e-31] [-1.04533353e-09 6.03523594e-10 -1.39420436e-31] [ 2.31295828e-25 9.72333543e-10 1.92460171e-47] [-8.42065549e-10 -4.86166771e-10 -1.39420436e-31] [ 8.42065549e-10 -4.86166771e-10 1.39420436e-31] [-2.31295828e-25 -9.72333543e-10 -1.92460171e-47] [ 8.42065549e-10 4.86166771e-10 1.16648872e-47] [-8.42065549e-10 4.86166771e-10 7.58112993e-48] [-1.88078585e-25 1.69225539e-09 -1.05516333e-09] [-1.46553616e-09 -8.46127695e-10 -1.05516333e-09] [ 1.46553616e-09 -8.46127695e-10 -1.05516333e-09] [-2.13606735e-25 -1.69225539e-09 -1.05516333e-09] [ 1.46553616e-09 8.46127695e-10 -1.05516333e-09] [-1.46553616e-09 8.46127695e-10 -1.05516333e-09] [ 1.46553616e-09 8.46127695e-10 1.05516333e-09] [ 3.94873738e-25 -1.69225539e-09 1.05516333e-09] [-1.46553616e-09 8.46127695e-10 1.05516333e-09] [-1.46553616e-09 -8.46127695e-10 1.05516333e-09] [ 4.20401889e-25 1.69225539e-09 1.05516333e-09] [ 1.46553616e-09 -8.46127695e-10 1.05516333e-09] [ 4.88262881e-26 -6.04358288e-10 -3.22301778e-10] [ 5.23389631e-10 3.02179144e-10 -3.22301778e-10] [-5.23389631e-10 3.02179144e-10 -3.22301778e-10] [-4.88262881e-26 6.04358288e-10 -3.22301778e-10] [-5.23389631e-10 -3.02179144e-10 -3.22301778e-10] [ 5.23389631e-10 -3.02179144e-10 -3.22301778e-10] [-5.23389631e-10 -3.02179144e-10 3.22301778e-10] [-4.88262881e-26 6.04358288e-10 3.22301778e-10] [ 5.23389631e-10 -3.02179144e-10 3.22301778e-10] [ 5.23389631e-10 3.02179144e-10 3.22301778e-10] [ 4.88262881e-26 -6.04358288e-10 3.22301778e-10] [-5.23389631e-10 3.02179144e-10 3.22301778e-10] [ 3.00294011e-10 1.09787166e-09 -9.81793904e-11] [-1.10093175e-09 -2.88873585e-10 -9.81793904e-11] [ 8.00637738e-10 -8.08998070e-10 -9.81793904e-11] [-3.00294011e-10 -1.09787166e-09 -9.81793904e-11] [ 1.10093175e-09 2.88873585e-10 -9.81793904e-11] [-8.00637738e-10 8.08998070e-10 -9.81793904e-11] [ 8.00637738e-10 8.08998070e-10 9.81793904e-11] [ 3.00294011e-10 -1.09787166e-09 9.81793904e-11] [-1.10093175e-09 2.88873585e-10 9.81793904e-11] [-8.00637738e-10 -8.08998070e-10 9.81793904e-11] [-3.00294011e-10 1.09787166e-09 9.81793904e-11] [ 1.10093175e-09 -2.88873585e-10 9.81793904e-11] [-3.00294011e-10 -1.09787166e-09 9.81793904e-11] [ 1.10093175e-09 2.88873585e-10 9.81793904e-11] [-8.00637738e-10 8.08998070e-10 9.81793904e-11] [ 3.00294011e-10 1.09787166e-09 9.81793904e-11] [-1.10093175e-09 -2.88873585e-10 9.81793904e-11] [ 8.00637738e-10 -8.08998070e-10 9.81793904e-11] [-8.00637738e-10 -8.08998070e-10 -9.81793904e-11] [-3.00294011e-10 1.09787166e-09 -9.81793904e-11] [ 1.10093175e-09 -2.88873585e-10 -9.81793904e-11] [ 8.00637738e-10 8.08998070e-10 -9.81793904e-11] [ 3.00294011e-10 -1.09787166e-09 -9.81793904e-11] [-1.10093175e-09 2.88873585e-10 -9.81793904e-11]] stress = [-5.86224491e-12 -5.86224491e-12 1.44090849e-11 -2.15931992e-34 3.74005182e-34 -2.53264446e-27] energy per atom = -4.581255826329953 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0