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_ModifiedTersoff_KumagaiIzumiHara_2007_Si__SM_773333226968_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 15:46:37 -311.178281 0.315565 BFGS: 1 15:46:37 -311.199046 0.312582 BFGS: 2 15:46:37 -311.243506 0.294037 BFGS: 3 15:46:38 -311.250974 0.287780 BFGS: 4 15:46:38 -311.281701 0.252650 BFGS: 5 15:46:38 -311.294820 0.236152 BFGS: 6 15:46:39 -311.317847 0.209947 BFGS: 7 15:46:40 -311.340771 0.185568 BFGS: 8 15:46:40 -311.364089 0.169304 BFGS: 9 15:46:41 -311.386799 0.160583 BFGS: 10 15:46:41 -311.407551 0.142940 BFGS: 11 15:46:41 -311.425101 0.120144 BFGS: 12 15:46:41 -311.438673 0.096785 BFGS: 13 15:46:41 -311.448523 0.078820 BFGS: 14 15:46:41 -311.455363 0.085657 BFGS: 15 15:46:41 -311.465251 0.083983 BFGS: 16 15:46:41 -311.473315 0.072107 BFGS: 17 15:46:41 -311.477122 0.047903 BFGS: 18 15:46:41 -311.478289 0.027835 BFGS: 19 15:46:41 -311.478693 0.019793 BFGS: 20 15:46:41 -311.478893 0.017532 BFGS: 21 15:46:42 -311.479022 0.019198 BFGS: 22 15:46:42 -311.479122 0.019649 BFGS: 23 15:46:42 -311.479190 0.018879 BFGS: 24 15:46:42 -311.479223 0.017802 BFGS: 25 15:46:42 -311.479241 0.017137 BFGS: 26 15:46:42 -311.479262 0.016675 BFGS: 27 15:46:43 -311.479300 0.016235 BFGS: 28 15:46:43 -311.479375 0.015657 BFGS: 29 15:46:44 -311.479516 0.021263 BFGS: 30 15:46:44 -311.479757 0.024405 BFGS: 31 15:46:44 -311.480078 0.020829 BFGS: 32 15:46:44 -311.480342 0.015679 BFGS: 33 15:46:44 -311.480451 0.007311 BFGS: 34 15:46:44 -311.480473 0.002064 BFGS: 35 15:46:45 -311.480477 0.001053 BFGS: 36 15:46:45 -311.480477 0.000646 BFGS: 37 15:46:45 -311.480478 0.000625 BFGS: 38 15:46:45 -311.480478 0.000445 BFGS: 39 15:46:45 -311.480478 0.000248 BFGS: 40 15:46:46 -311.480478 0.000125 BFGS: 41 15:46:46 -311.480478 0.000057 BFGS: 42 15:46:46 -311.480478 0.000024 BFGS: 43 15:46:46 -311.480478 0.000010 BFGS: 44 15:46:47 -311.480478 0.000005 BFGS: 45 15:46:47 -311.480478 0.000002 BFGS: 46 15:46:47 -311.480478 0.000001 BFGS: 47 15:46:48 -311.480478 0.000000 BFGS: 48 15:46:48 -311.480478 0.000000 BFGS: 49 15:46:48 -311.480478 0.000000 BFGS: 50 15:46:48 -311.480478 0.000000 BFGS: 51 15:46:48 -311.480478 0.000000 BFGS: 52 15:46:49 -311.480478 0.000000 Minimization converged after 52 steps. Maximum force component: 5.50183329450782e-09 eV/Angstrom Maximum stress component: 1.6936259569943705e-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 1.08246905e-35 3.17928554e-01] [6.10835384e-36 0.00000000e+00 8.17928554e-01] [8.47890128e-35 1.11083052e-35 6.82071446e-01] [0.00000000e+00 8.51127838e-35 1.82071446e-01] [3.33333333e-01 6.66666667e-01 3.19225226e-01] [6.66666667e-01 3.33333333e-01 8.19225226e-01] [6.66666667e-01 3.33333333e-01 6.80774774e-01] [3.33333333e-01 6.66666667e-01 1.80774774e-01] [5.33669197e-01 6.73383945e-02 2.50000000e-01] [9.32661606e-01 4.66330803e-01 2.50000000e-01] [5.33669197e-01 4.66330803e-01 2.50000000e-01] [4.66330803e-01 9.32661606e-01 7.50000000e-01] [6.73383945e-02 5.33669197e-01 7.50000000e-01] [4.66330803e-01 5.33669197e-01 7.50000000e-01] [7.97465152e-01 5.94930303e-01 2.50000000e-01] [4.05069697e-01 2.02534848e-01 2.50000000e-01] [7.97465152e-01 2.02534848e-01 2.50000000e-01] [2.02534848e-01 4.05069697e-01 7.50000000e-01] [5.94930303e-01 7.97465152e-01 7.50000000e-01] [2.02534848e-01 7.97465152e-01 7.50000000e-01] [5.42601032e-01 8.52020650e-02 6.35508871e-01] [9.14797935e-01 4.57398968e-01 6.35508871e-01] [5.42601032e-01 4.57398968e-01 6.35508871e-01] [4.57398968e-01 9.14797935e-01 1.35508871e-01] [8.52020650e-02 5.42601032e-01 1.35508871e-01] [4.57398968e-01 5.42601032e-01 1.35508871e-01] [8.52020650e-02 5.42601032e-01 3.64491129e-01] [4.57398968e-01 9.14797935e-01 3.64491129e-01] [4.57398968e-01 5.42601032e-01 3.64491129e-01] [9.14797935e-01 4.57398968e-01 8.64491129e-01] [5.42601032e-01 8.52020650e-02 8.64491129e-01] [5.42601032e-01 4.57398968e-01 8.64491129e-01] [8.76535613e-01 7.53071226e-01 1.39181645e-01] [2.46928774e-01 1.23464387e-01 1.39181645e-01] [8.76535613e-01 1.23464387e-01 1.39181645e-01] [1.23464387e-01 2.46928774e-01 6.39181645e-01] [7.53071226e-01 8.76535613e-01 6.39181645e-01] [1.23464387e-01 8.76535613e-01 6.39181645e-01] [7.53071226e-01 8.76535613e-01 8.60818355e-01] [1.23464387e-01 2.46928774e-01 8.60818355e-01] [1.23464387e-01 8.76535613e-01 8.60818355e-01] [2.46928774e-01 1.23464387e-01 3.60818355e-01] [8.76535613e-01 7.53071226e-01 3.60818355e-01] [8.76535613e-01 1.23464387e-01 3.60818355e-01] [2.80002477e-01 9.50158031e-01 6.46890666e-02] [4.98419691e-02 3.29844446e-01 6.46890666e-02] [6.70155554e-01 7.19997523e-01 6.46890666e-02] [7.19997523e-01 4.98419691e-02 5.64689067e-01] [9.50158031e-01 6.70155554e-01 5.64689067e-01] [3.29844446e-01 2.80002477e-01 5.64689067e-01] [9.50158031e-01 2.80002477e-01 9.35310933e-01] [3.29844446e-01 4.98419691e-02 9.35310933e-01] [7.19997523e-01 6.70155554e-01 9.35310933e-01] [4.98419691e-02 7.19997523e-01 4.35310933e-01] [6.70155554e-01 9.50158031e-01 4.35310933e-01] [2.80002477e-01 3.29844446e-01 4.35310933e-01] [7.19997523e-01 4.98419691e-02 9.35310933e-01] [9.50158031e-01 6.70155554e-01 9.35310933e-01] [3.29844446e-01 2.80002477e-01 9.35310933e-01] [2.80002477e-01 9.50158031e-01 4.35310933e-01] [4.98419691e-02 3.29844446e-01 4.35310933e-01] [6.70155554e-01 7.19997523e-01 4.35310933e-01] [4.98419691e-02 7.19997523e-01 6.46890666e-02] [6.70155554e-01 9.50158031e-01 6.46890666e-02] [2.80002477e-01 3.29844446e-01 6.46890666e-02] [9.50158031e-01 2.80002477e-01 5.64689067e-01] [3.29844446e-01 4.98419691e-02 5.64689067e-01] [7.19997523e-01 6.70155554e-01 5.64689067e-01]] cellpar = Cell([[10.316547512483305, -1.0739995133332766e-17, 5.445383073328763e-38], [-5.158273756241653, 8.934392225159698, -5.248796696853932e-38], [-1.3021919385801838e-36, 1.4412019766567904e-36, 16.936034493187385]]) forces = [[-1.39877392e-30 7.34165910e-32 2.22852709e-11] [ 1.01729013e-30 -5.87332728e-31 2.22852709e-11] [ 1.01729013e-30 -5.87332728e-31 -2.22852709e-11] [-2.54322532e-31 4.40499546e-31 -2.22852709e-11] [ 4.33399614e-46 -5.87332728e-31 -5.50183329e-09] [-1.69548354e-31 8.80999092e-31 -5.50183329e-09] [ 3.39096709e-31 4.67835274e-46 5.50183329e-09] [ 1.18683848e-30 4.66952737e-46 5.50183329e-09] [-1.92036195e-25 -5.43971545e-10 1.53802216e-48] [ 4.71093177e-10 2.71985772e-10 1.71755994e-48] [-4.71093177e-10 2.71985772e-10 -3.25558211e-48] [ 7.36682815e-26 5.43971545e-10 6.95842474e-32] [-4.71093177e-10 -2.71985772e-10 -1.39168495e-31] [ 4.71093177e-10 -2.71985772e-10 2.08752742e-31] [-6.79787685e-26 6.95115979e-10 1.39168495e-31] [-6.01988096e-10 -3.47557989e-10 -2.19479010e-48] [ 6.01988096e-10 -3.47557989e-10 4.16015720e-48] [ 1.62799802e-26 -6.95115979e-10 1.96536711e-48] [ 6.01988096e-10 3.47557989e-10 2.19479010e-48] [-6.01988096e-10 3.47557989e-10 -4.16015720e-48] [ 2.90029270e-26 -9.86078349e-10 -1.11236388e-09] [ 8.53968900e-10 4.93039174e-10 -1.11236388e-09] [-8.53968900e-10 4.93039174e-10 -1.11236388e-09] [ 2.44461352e-25 9.86078349e-10 -1.11236388e-09] [-8.53968900e-10 -4.93039174e-10 -1.11236388e-09] [ 8.53968900e-10 -4.93039174e-10 -1.11236388e-09] [-8.53968900e-10 -4.93039174e-10 1.11236388e-09] [ 3.76661987e-26 9.86078349e-10 1.11236388e-09] [ 8.53968900e-10 -4.93039174e-10 1.11236388e-09] [ 8.53968900e-10 4.93039174e-10 1.11236388e-09] [-2.44461352e-25 -9.86078349e-10 1.11236388e-09] [-8.53968900e-10 4.93039174e-10 1.11236388e-09] [ 5.18521908e-27 -2.94924771e-10 6.09895019e-10] [ 2.55412344e-10 1.47462386e-10 6.09895019e-10] [-2.55412344e-10 1.47462386e-10 6.09895019e-10] [-5.18521908e-27 2.94924771e-10 6.09895019e-10] [-2.55412344e-10 -1.47462386e-10 6.09895019e-10] [ 2.55412344e-10 -1.47462386e-10 6.09895019e-10] [-2.55412344e-10 -1.47462386e-10 -6.09895019e-10] [-5.18521908e-27 2.94924771e-10 -6.09895019e-10] [ 2.55412344e-10 -1.47462386e-10 -6.09895019e-10] [ 2.55412344e-10 1.47462386e-10 -6.09895019e-10] [ 3.10346132e-26 -2.94924771e-10 -6.09895019e-10] [-2.55412344e-10 1.47462386e-10 -6.09895019e-10] [ 3.82581096e-10 4.64836715e-10 -5.41491923e-10] [-5.93850952e-10 9.89065903e-11 -5.41491923e-10] [ 2.11269856e-10 -5.63743306e-10 -5.41491923e-10] [-3.82581096e-10 -4.64836715e-10 -5.41491923e-10] [ 5.93850952e-10 -9.89065903e-11 -5.41491923e-10] [-2.11269856e-10 5.63743306e-10 -5.41491923e-10] [ 2.11269856e-10 5.63743306e-10 5.41491923e-10] [ 3.82581096e-10 -4.64836715e-10 5.41491923e-10] [-5.93850952e-10 -9.89065903e-11 5.41491923e-10] [-2.11269856e-10 -5.63743306e-10 5.41491923e-10] [-3.82581096e-10 4.64836715e-10 5.41491923e-10] [ 5.93850952e-10 9.89065903e-11 5.41491923e-10] [-3.82581096e-10 -4.64836715e-10 5.41491923e-10] [ 5.93850952e-10 -9.89065903e-11 5.41491923e-10] [-2.11269856e-10 5.63743306e-10 5.41491923e-10] [ 3.82581096e-10 4.64836715e-10 5.41491923e-10] [-5.93850952e-10 9.89065903e-11 5.41491923e-10] [ 2.11269856e-10 -5.63743306e-10 5.41491923e-10] [-2.11269856e-10 -5.63743306e-10 -5.41491923e-10] [-3.82581096e-10 4.64836715e-10 -5.41491923e-10] [ 5.93850952e-10 9.89065903e-11 -5.41491923e-10] [ 2.11269856e-10 5.63743306e-10 -5.41491923e-10] [ 3.82581096e-10 -4.64836715e-10 -5.41491923e-10] [-5.93850952e-10 -9.89065903e-11 -5.41491923e-10]] stress = [ 6.32214641e-12 6.32214641e-12 1.69362596e-11 -3.25839482e-34 1.88123513e-34 1.31766410e-27] energy per atom = -4.580595266264695 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0