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: MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 ==== 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 15:24:00 -182.056349 0.619394 BFGS: 1 15:24:00 -182.110035 0.181476 BFGS: 2 15:24:00 -182.123693 0.168621 BFGS: 3 15:24:00 -182.127848 0.166686 BFGS: 4 15:24:00 -182.134189 0.161804 BFGS: 5 15:24:00 -182.137663 0.154437 BFGS: 6 15:24:00 -182.141605 0.139448 BFGS: 7 15:24:00 -182.144718 0.123235 BFGS: 8 15:24:00 -182.148082 0.103494 BFGS: 9 15:24:00 -182.151166 0.085164 BFGS: 10 15:24:01 -182.154129 0.079019 BFGS: 11 15:24:01 -182.157009 0.077103 BFGS: 12 15:24:01 -182.160139 0.065817 BFGS: 13 15:24:01 -182.163194 0.063743 BFGS: 14 15:24:01 -182.165139 0.041038 BFGS: 15 15:24:01 -182.165842 0.024290 BFGS: 16 15:24:01 -182.166071 0.018150 BFGS: 17 15:24:01 -182.166196 0.015045 BFGS: 18 15:24:01 -182.166262 0.015004 BFGS: 19 15:24:01 -182.166283 0.014684 BFGS: 20 15:24:01 -182.166295 0.014328 BFGS: 21 15:24:01 -182.166320 0.013574 BFGS: 22 15:24:01 -182.166377 0.013800 BFGS: 23 15:24:01 -182.166493 0.021405 BFGS: 24 15:24:01 -182.166662 0.023610 BFGS: 25 15:24:01 -182.166797 0.014990 BFGS: 26 15:24:01 -182.166840 0.004142 BFGS: 27 15:24:01 -182.166844 0.000308 BFGS: 28 15:24:01 -182.166845 0.000024 BFGS: 29 15:24:01 -182.166845 0.000003 BFGS: 30 15:24:02 -182.166845 0.000001 BFGS: 31 15:24:02 -182.166845 0.000000 BFGS: 32 15:24:02 -182.166845 0.000000 BFGS: 33 15:24:02 -182.166845 0.000000 Minimization converged after 33 steps. Maximum force component: 1.6310642159678235e-09 eV/Angstrom Maximum stress component: 1.91234088382748e-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 6.12426450e-01] [6.66666663e-01 3.33333337e-01 6.12426450e-01] [6.66666663e-01 3.33333337e-01 3.87573550e-01] [3.33333330e-01 6.66666670e-01 3.87573550e-01] [7.58909168e-01 3.33333361e-09 4.17665216e-36] [9.99999997e-01 7.58909174e-01 0.00000000e+00] [2.41090826e-01 2.41090832e-01 0.00000000e+00] [2.41090826e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 2.41090832e-01 0.00000000e+00] [7.58909168e-01 7.58909174e-01 0.00000000e+00] [8.67078198e-01 7.34156405e-01 5.00000000e-01] [2.65843595e-01 1.32921802e-01 5.00000000e-01] [8.67078198e-01 1.32921802e-01 5.00000000e-01] [1.32921796e-01 2.65843601e-01 5.00000000e-01] [7.34156399e-01 8.67078204e-01 5.00000000e-01] [1.32921796e-01 8.67078204e-01 5.00000000e-01] [3.80651460e-01 3.33333361e-09 8.12020019e-01] [9.99999997e-01 3.80651467e-01 8.12020019e-01] [6.19348533e-01 6.19348540e-01 8.12020019e-01] [6.19348533e-01 3.33333361e-09 8.12020019e-01] [9.99999997e-01 6.19348540e-01 8.12020019e-01] [3.80651460e-01 3.80651467e-01 8.12020019e-01] [9.99999997e-01 3.80651467e-01 1.87979981e-01] [3.80651460e-01 3.33333361e-09 1.87979981e-01] [6.19348533e-01 6.19348540e-01 1.87979981e-01] [9.99999997e-01 6.19348540e-01 1.87979981e-01] [6.19348533e-01 3.33333361e-09 1.87979981e-01] [3.80651460e-01 3.80651467e-01 1.87979981e-01] [7.90806157e-01 5.81612323e-01 6.86549386e-01] [4.18387677e-01 2.09193843e-01 6.86549386e-01] [7.90806157e-01 2.09193843e-01 6.86549386e-01] [2.09193837e-01 4.18387684e-01 6.86549386e-01] [5.81612316e-01 7.90806163e-01 6.86549386e-01] [2.09193837e-01 7.90806163e-01 6.86549386e-01] [5.81612316e-01 7.90806163e-01 3.13450614e-01] [2.09193837e-01 4.18387684e-01 3.13450614e-01] [2.09193837e-01 7.90806163e-01 3.13450614e-01] [4.18387677e-01 2.09193843e-01 3.13450614e-01] [7.90806157e-01 5.81612323e-01 3.13450614e-01] [7.90806157e-01 2.09193843e-01 3.13450614e-01]] cellpar = Cell([[10.183787710955661, 6.011847770852257e-18, -1.9851102188293828e-38], [-5.091893855477831, 8.81941886443538, 1.1123036242550066e-37], [-5.705562481479369e-37, 2.452530971054189e-36, 10.319438706523012]]) forces = [[-1.35985281e-30 4.71066832e-31 -1.04301273e-09] [ 6.69465999e-31 -2.47488527e-46 -1.04301273e-09] [ 5.02099500e-31 -1.44943641e-30 1.04301273e-09] [-6.69465999e-31 5.79774562e-31 1.04301273e-09] [ 7.30816893e-10 4.32006669e-28 -1.42457023e-48] [-3.65408446e-10 6.32905995e-10 7.98219976e-48] [-3.65408446e-10 -6.32905995e-10 -6.55762953e-48] [-7.30816893e-10 -4.31426895e-28 1.42457023e-48] [ 3.65408446e-10 -6.32905995e-10 -7.98219976e-48] [ 3.65408446e-10 6.32905995e-10 6.55762953e-48] [-8.71819879e-27 7.68572376e-10 -1.69595870e-31] [-6.65603203e-10 -3.84286188e-10 1.69595870e-31] [ 6.65603203e-10 -3.84286188e-10 -2.54393805e-31] [ 7.45293844e-26 -7.68572376e-10 -1.69595870e-31] [ 6.65603203e-10 3.84286188e-10 1.69595870e-31] [-6.65603203e-10 3.84286188e-10 5.71157773e-48] [ 1.63106422e-09 9.63454301e-28 4.52719455e-10] [-8.15532108e-10 1.41254305e-09 4.52719455e-10] [-8.15532108e-10 -1.41254305e-09 4.52719455e-10] [-1.63106422e-09 -9.62874527e-28 4.52719455e-10] [ 8.15532108e-10 -1.41254305e-09 4.52719455e-10] [ 8.15532108e-10 1.41254305e-09 4.52719455e-10] [-8.15532108e-10 1.41254305e-09 -4.52719455e-10] [ 1.63106422e-09 9.62294752e-28 -4.52719455e-10] [-8.15532108e-10 -1.41254305e-09 -4.52719455e-10] [ 8.15532108e-10 -1.41254305e-09 -4.52719455e-10] [-1.63106422e-09 -9.62584639e-28 -4.52719455e-10] [ 8.15532108e-10 1.41254305e-09 -4.52719455e-10] [-4.19564755e-26 -3.67069380e-10 -6.25425073e-10] [ 3.17891408e-10 1.83534690e-10 -6.25425073e-10] [-3.17891408e-10 1.83534690e-10 -6.25425073e-10] [ 1.99468400e-27 3.67069380e-10 -6.25425073e-10] [-3.17891408e-10 -1.83534690e-10 -6.25425073e-10] [ 3.17891408e-10 -1.83534690e-10 -6.25425073e-10] [-3.17891408e-10 -1.83534690e-10 6.25425073e-10] [ 9.05088266e-27 3.67069380e-10 6.25425073e-10] [ 3.17891408e-10 -1.83534690e-10 6.25425073e-10] [ 3.17891408e-10 1.83534690e-10 6.25425073e-10] [-3.49002768e-26 -3.67069380e-10 6.25425073e-10] [-3.17891408e-10 1.83534690e-10 6.25425073e-10]] stress = [-1.91234088e-11 -1.91234088e-11 -1.87295021e-11 1.80577298e-34 -3.12769055e-34 2.00778486e-27] energy per atom = -4.5541711131356815 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0