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 14:54:17 -182.056349 0.619394 BFGS: 1 14:54:17 -182.110035 0.181476 BFGS: 2 14:54:17 -182.123693 0.168621 BFGS: 3 14:54:17 -182.127848 0.166686 BFGS: 4 14:54:18 -182.134189 0.161804 BFGS: 5 14:54:18 -182.137663 0.154437 BFGS: 6 14:54:18 -182.141605 0.139448 BFGS: 7 14:54:18 -182.144718 0.123235 BFGS: 8 14:54:18 -182.148082 0.103494 BFGS: 9 14:54:18 -182.151166 0.085164 BFGS: 10 14:54:19 -182.154129 0.079019 BFGS: 11 14:54:19 -182.157009 0.077103 BFGS: 12 14:54:19 -182.160139 0.065817 BFGS: 13 14:54:19 -182.163194 0.063743 BFGS: 14 14:54:19 -182.165139 0.041038 BFGS: 15 14:54:19 -182.165842 0.024290 BFGS: 16 14:54:20 -182.166071 0.018150 BFGS: 17 14:54:20 -182.166196 0.015045 BFGS: 18 14:54:20 -182.166262 0.015004 BFGS: 19 14:54:20 -182.166283 0.014684 BFGS: 20 14:54:20 -182.166295 0.014328 BFGS: 21 14:54:20 -182.166320 0.013574 BFGS: 22 14:54:21 -182.166377 0.013800 BFGS: 23 14:54:21 -182.166493 0.021405 BFGS: 24 14:54:21 -182.166662 0.023610 BFGS: 25 14:54:21 -182.166797 0.014990 BFGS: 26 14:54:21 -182.166840 0.004142 BFGS: 27 14:54:21 -182.166844 0.000308 BFGS: 28 14:54:21 -182.166845 0.000024 BFGS: 29 14:54:22 -182.166845 0.000003 BFGS: 30 14:54:22 -182.166845 0.000001 BFGS: 31 14:54:22 -182.166845 0.000000 BFGS: 32 14:54:22 -182.166845 0.000000 BFGS: 33 14:54:22 -182.166845 0.000000 Minimization converged after 33 steps. Maximum force component: 1.6310747935562458e-09 eV/Angstrom Maximum stress component: 1.9123494365239388e-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 3.64819470e-36] [9.99999997e-01 7.58909174e-01 3.46596531e-36] [2.41090826e-01 2.41090832e-01 0.00000000e+00] [2.41090826e-01 3.33333361e-09 5.63302731e-37] [9.99999997e-01 2.41090832e-01 0.00000000e+00] [7.58909168e-01 7.58909174e-01 1.25725947e-36] [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, 2.561726590580092e-18, 9.442652072766004e-39], [-5.091893855477831, 8.819418864435379, -3.272054366494506e-37], [-1.5189466760916815e-36, 1.8651596554930175e-36, 10.319438706523012]]) forces = [[ 5.85782749e-31 -7.24718203e-31 -1.04298414e-09] [-3.34733000e-31 2.89887281e-31 -1.04298414e-09] [-2.51049750e-31 1.44943641e-31 1.04298414e-09] [ 8.36832499e-31 -2.89887281e-31 1.04298414e-09] [ 7.30820551e-10 1.83837536e-28 6.77634333e-49] [-3.65410275e-10 6.32909163e-10 8.47979350e-32] [-3.65410275e-10 -6.32909163e-10 2.28036542e-47] [-7.30820551e-10 -1.83837536e-28 -1.27196902e-31] [ 3.65410275e-10 -6.32909163e-10 -8.47979350e-32] [ 3.65410275e-10 6.32909163e-10 -2.28036542e-47] [ 5.05712610e-26 7.68545441e-10 -2.81020435e-47] [-6.65579876e-10 -3.84272721e-10 1.34338802e-47] [ 6.65579876e-10 -3.84272721e-10 1.46681634e-47] [ 1.12752732e-27 -7.68545441e-10 2.81020435e-47] [ 6.65579876e-10 3.84272721e-10 -1.34338802e-47] [-6.65579876e-10 3.84272721e-10 -1.46681634e-47] [ 1.63107479e-09 4.10585917e-28 4.52720889e-10] [-8.15537397e-10 1.41255221e-09 4.52720889e-10] [-8.15537397e-10 -1.41255221e-09 4.52720889e-10] [-1.63107479e-09 -4.09716256e-28 4.52720889e-10] [ 8.15537397e-10 -1.41255221e-09 4.52720889e-10] [ 8.15537397e-10 1.41255221e-09 4.52720889e-10] [-8.15537397e-10 1.41255221e-09 -4.52720889e-10] [ 1.63107479e-09 4.11455579e-28 -4.52720889e-10] [-8.15537397e-10 -1.41255221e-09 -4.52720889e-10] [ 8.15537397e-10 -1.41255221e-09 -4.52720889e-10] [-1.63107479e-09 -4.10296030e-28 -4.52720889e-10] [ 8.15537397e-10 1.41255221e-09 -4.52720889e-10] [ 3.03759777e-26 -3.67075853e-10 -6.25440486e-10] [ 3.17897014e-10 1.83537927e-10 -6.25440486e-10] [-3.17897014e-10 1.83537927e-10 -6.25440486e-10] [-3.03759777e-26 3.67075853e-10 -6.25440486e-10] [-3.17897014e-10 -1.83537927e-10 -6.25440486e-10] [ 3.17897014e-10 -1.83537927e-10 -6.25440486e-10] [-3.17897014e-10 -1.83537927e-10 6.25440486e-10] [-3.03759777e-26 3.67075853e-10 6.25440486e-10] [ 3.17897014e-10 -1.83537927e-10 6.25440486e-10] [ 3.17897014e-10 1.83537927e-10 6.25440486e-10] [ 3.03759777e-26 -3.67075853e-10 6.25440486e-10] [-3.17897014e-10 1.83537927e-10 6.25440486e-10]] stress = [-1.91234944e-11 -1.91234944e-11 -1.87295769e-11 -4.83022069e-48 -5.43081237e-48 -5.54164931e-27] energy per atom = -4.554171113135686 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0