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 10:53:40 -311.178281 0.315565 BFGS: 1 10:53:41 -311.199046 0.312582 BFGS: 2 10:53:41 -311.243506 0.294037 BFGS: 3 10:53:42 -311.250974 0.287780 BFGS: 4 10:53:42 -311.281701 0.252650 BFGS: 5 10:53:43 -311.294820 0.236152 BFGS: 6 10:53:44 -311.317847 0.209947 BFGS: 7 10:53:44 -311.340771 0.185568 BFGS: 8 10:53:45 -311.364089 0.169304 BFGS: 9 10:53:45 -311.386799 0.160583 BFGS: 10 10:53:46 -311.407551 0.142940 BFGS: 11 10:53:46 -311.425101 0.120144 BFGS: 12 10:53:47 -311.438673 0.096785 BFGS: 13 10:53:47 -311.448523 0.078820 BFGS: 14 10:53:47 -311.455363 0.085657 BFGS: 15 10:53:48 -311.465251 0.083983 BFGS: 16 10:53:48 -311.473315 0.072107 BFGS: 17 10:53:49 -311.477122 0.047903 BFGS: 18 10:53:49 -311.478289 0.027835 BFGS: 19 10:53:50 -311.478693 0.019793 BFGS: 20 10:53:50 -311.478893 0.017532 BFGS: 21 10:53:50 -311.479022 0.019198 BFGS: 22 10:53:51 -311.479122 0.019649 BFGS: 23 10:53:51 -311.479190 0.018879 BFGS: 24 10:53:51 -311.479223 0.017802 BFGS: 25 10:53:52 -311.479241 0.017137 BFGS: 26 10:53:52 -311.479262 0.016675 BFGS: 27 10:53:52 -311.479300 0.016235 BFGS: 28 10:53:53 -311.479375 0.015657 BFGS: 29 10:53:53 -311.479516 0.021263 BFGS: 30 10:53:54 -311.479757 0.024405 BFGS: 31 10:53:54 -311.480078 0.020829 BFGS: 32 10:53:55 -311.480342 0.015679 BFGS: 33 10:53:55 -311.480451 0.007311 BFGS: 34 10:53:55 -311.480473 0.002064 BFGS: 35 10:53:56 -311.480477 0.001053 BFGS: 36 10:53:56 -311.480477 0.000646 BFGS: 37 10:53:57 -311.480478 0.000625 BFGS: 38 10:53:57 -311.480478 0.000445 BFGS: 39 10:53:57 -311.480478 0.000248 BFGS: 40 10:53:58 -311.480478 0.000125 BFGS: 41 10:53:58 -311.480478 0.000057 BFGS: 42 10:53:59 -311.480478 0.000024 BFGS: 43 10:53:59 -311.480478 0.000010 BFGS: 44 10:54:00 -311.480478 0.000005 BFGS: 45 10:54:00 -311.480478 0.000002 BFGS: 46 10:54:01 -311.480478 0.000001 BFGS: 47 10:54:01 -311.480478 0.000000 BFGS: 48 10:54:01 -311.480478 0.000000 BFGS: 49 10:54:02 -311.480478 0.000000 BFGS: 50 10:54:02 -311.480478 0.000000 BFGS: 51 10:54:02 -311.480478 0.000000 BFGS: 52 10:54:03 -311.480478 0.000000 Minimization converged after 52 steps. Maximum force component: 5.5018129427319976e-09 eV/Angstrom Maximum stress component: 1.6936206371286728e-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 = [[5.96520230e-35 9.97194151e-36 3.17928554e-01] [0.00000000e+00 6.57647381e-35 8.17928554e-01] [0.00000000e+00 0.00000000e+00 6.82071446e-01] [2.18805027e-35 0.00000000e+00 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, 1.3518398263589157e-17, 3.5567735789954425e-38], [-5.158273756241653, 8.934392225159694, -8.219697585401371e-38], [5.991367704096008e-38, -3.7498623506642425e-36, 16.936034493187385]]) forces = [[-1.69548354e-30 5.87332728e-31 2.22988433e-11] [-1.69548354e-31 -8.80999092e-31 2.22988433e-11] [ 3.39096709e-31 -1.76199818e-30 -2.22988433e-11] [-8.47741772e-31 8.80999092e-31 -2.22988433e-11] [-5.08645063e-31 5.87332728e-31 -5.50181294e-09] [ 8.47741772e-32 -1.46833182e-31 -5.50181294e-09] [-1.48354810e-31 2.56958069e-31 5.50181294e-09] [-4.23870886e-31 -1.21872968e-45 5.50181294e-09] [ 4.63697343e-27 -5.43988576e-10 3.92192261e-48] [ 4.71107927e-10 2.71994288e-10 -3.36751052e-49] [-4.71107927e-10 2.71994288e-10 -3.58517156e-48] [-4.63697343e-27 5.43988576e-10 -3.92192261e-48] [-4.71107927e-10 -2.71994288e-10 3.36751052e-49] [ 4.71107927e-10 -2.71994288e-10 3.58517156e-48] [-1.87226689e-26 6.95135479e-10 -1.39168495e-31] [-6.02004984e-10 -3.47567740e-10 1.39168495e-31] [ 6.02004984e-10 -3.47567740e-10 3.47921237e-31] [ 1.22120245e-25 -6.95135479e-10 5.01162648e-48] [ 6.02004984e-10 3.47567740e-10 -4.30317132e-49] [-6.02004984e-10 3.47567740e-10 -4.58130935e-48] [ 1.03217476e-25 -9.86088740e-10 -1.11234665e-09] [ 8.53977899e-10 4.93044370e-10 -1.11234665e-09] [-8.53977899e-10 4.93044370e-10 -1.11234665e-09] [ 1.33518352e-25 9.86088740e-10 -1.11234665e-09] [-8.53977899e-10 -4.93044370e-10 -1.11234665e-09] [ 8.53977899e-10 -4.93044370e-10 -1.11234665e-09] [-8.53977899e-10 -4.93044370e-10 1.11234665e-09] [ 1.80100714e-28 9.86088740e-10 1.11234665e-09] [ 8.53977899e-10 -4.93044370e-10 1.11234665e-09] [ 8.53977899e-10 4.93044370e-10 1.11234665e-09] [ 6.64890250e-26 -9.86088740e-10 1.11234665e-09] [-8.53977899e-10 4.93044370e-10 1.11234665e-09] [ 4.51440295e-26 -2.94930324e-10 6.09913819e-10] [ 2.55417153e-10 1.47465162e-10 6.09913819e-10] [-2.55417153e-10 1.47465162e-10 6.09913819e-10] [-4.51440295e-26 2.94930324e-10 6.09913819e-10] [-2.55417153e-10 -1.47465162e-10 6.09913819e-10] [ 2.55417153e-10 -1.47465162e-10 6.09913819e-10] [-2.55417153e-10 -1.47465162e-10 -6.09913819e-10] [ 6.55475877e-27 2.94930324e-10 -6.09913819e-10] [ 2.55417153e-10 -1.47465162e-10 -6.09913819e-10] [ 2.55417153e-10 1.47465162e-10 -6.09913819e-10] [ 4.51440295e-26 -2.94930324e-10 -6.09913819e-10] [-2.55417153e-10 1.47465162e-10 -6.09913819e-10] [ 3.82577372e-10 4.64829756e-10 -5.41492372e-10] [-5.93843063e-10 9.89068454e-11 -5.41492372e-10] [ 2.11265691e-10 -5.63736601e-10 -5.41492372e-10] [-3.82577372e-10 -4.64829756e-10 -5.41492372e-10] [ 5.93843063e-10 -9.89068454e-11 -5.41492372e-10] [-2.11265691e-10 5.63736601e-10 -5.41492372e-10] [ 2.11265691e-10 5.63736601e-10 5.41492372e-10] [ 3.82577372e-10 -4.64829756e-10 5.41492372e-10] [-5.93843063e-10 -9.89068454e-11 5.41492372e-10] [-2.11265691e-10 -5.63736601e-10 5.41492372e-10] [-3.82577372e-10 4.64829756e-10 5.41492372e-10] [ 5.93843063e-10 9.89068454e-11 5.41492372e-10] [-3.82577372e-10 -4.64829756e-10 5.41492372e-10] [ 5.93843063e-10 -9.89068454e-11 5.41492372e-10] [-2.11265691e-10 5.63736601e-10 5.41492372e-10] [ 3.82577372e-10 4.64829756e-10 5.41492372e-10] [-5.93843063e-10 9.89068454e-11 5.41492372e-10] [ 2.11265691e-10 -5.63736601e-10 5.41492372e-10] [-2.11265691e-10 -5.63736601e-10 -5.41492372e-10] [-3.82577372e-10 4.64829756e-10 -5.41492372e-10] [ 5.93843063e-10 9.89068454e-11 -5.41492372e-10] [ 2.11265691e-10 5.63736601e-10 -5.41492372e-10] [ 3.82577372e-10 -4.64829756e-10 -5.41492372e-10] [-5.93843063e-10 -9.89068454e-11 -5.41492372e-10]] stress = [ 6.32196467e-12 6.32196467e-12 1.69362064e-11 1.08613161e-34 -1.88123513e-34 1.68670433e-27] energy per atom = -4.580595266264698 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0