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: Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 ==== 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 14:13:56 -182.056349 0.6194 BFGS: 1 14:13:57 -182.110035 0.1815 BFGS: 2 14:13:57 -182.123693 0.1686 BFGS: 3 14:13:57 -182.127848 0.1667 BFGS: 4 14:13:57 -182.134189 0.1618 BFGS: 5 14:13:58 -182.137663 0.1544 BFGS: 6 14:13:58 -182.141605 0.1394 BFGS: 7 14:13:58 -182.144718 0.1232 BFGS: 8 14:13:59 -182.148082 0.1035 BFGS: 9 14:13:59 -182.151166 0.0852 BFGS: 10 14:13:59 -182.154129 0.0790 BFGS: 11 14:14:00 -182.157009 0.0771 BFGS: 12 14:14:00 -182.160139 0.0658 BFGS: 13 14:14:00 -182.163194 0.0637 BFGS: 14 14:14:01 -182.165139 0.0410 BFGS: 15 14:14:01 -182.165842 0.0243 BFGS: 16 14:14:01 -182.166071 0.0181 BFGS: 17 14:14:02 -182.166196 0.0150 BFGS: 18 14:14:02 -182.166262 0.0150 BFGS: 19 14:14:02 -182.166283 0.0147 BFGS: 20 14:14:03 -182.166295 0.0143 BFGS: 21 14:14:03 -182.166320 0.0136 BFGS: 22 14:14:03 -182.166377 0.0138 BFGS: 23 14:14:03 -182.166493 0.0214 BFGS: 24 14:14:04 -182.166662 0.0236 BFGS: 25 14:14:04 -182.166797 0.0150 BFGS: 26 14:14:04 -182.166840 0.0041 BFGS: 27 14:14:05 -182.166844 0.0003 BFGS: 28 14:14:05 -182.166845 0.0000 BFGS: 29 14:14:05 -182.166845 0.0000 BFGS: 30 14:14:05 -182.166845 0.0000 BFGS: 31 14:14:05 -182.166845 0.0000 BFGS: 32 14:14:06 -182.166845 0.0000 BFGS: 33 14:14:06 -182.166845 0.0000 Minimization converged after 33 steps. Maximum force component: 1.6310639525372675e-09 eV/Angstrom Maximum stress component: 1.9123313963607457e-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 5.10366012e-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 4.14384492e-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([[10.18378771095566, 2.3518709984063246e-18, -1.485470918813824e-38], [-5.09189385547783, 8.819418864435383, -1.5770485608544244e-37], [-8.292588083146451e-37, -3.7915001449618534e-36, 10.319438706523012]]) forces = [[ 6.52333371e-47 -5.79774562e-31 -1.04300513e-09] [-3.34733000e-31 -5.79774562e-31 -1.04300513e-09] [-6.52333371e-47 5.79774562e-31 1.04300513e-09] [ 5.02099500e-31 2.89887281e-31 1.04300513e-09] [ 7.30827368e-10 1.68779215e-28 -1.06603047e-48] [-3.65413684e-10 6.32915066e-10 8.47979350e-32] [-3.65413684e-10 -6.32915066e-10 8.47979350e-32] [-7.30827368e-10 -1.68742979e-28 -1.69595870e-31] [ 3.65413684e-10 -6.32915066e-10 1.13175007e-47] [ 3.65413684e-10 6.32915066e-10 -8.47979350e-32] [-1.30073493e-25 7.68578101e-10 6.78383480e-31] [-6.65608160e-10 -3.84289051e-10 -3.39191740e-31] [ 6.65608160e-10 -3.84289051e-10 5.08787610e-31] [ 1.95884678e-25 -7.68578101e-10 1.43906308e-47] [ 6.65608160e-10 3.84289051e-10 -8.16621307e-48] [-6.65608160e-10 3.84289051e-10 -6.22441775e-48] [ 1.63106395e-09 3.76102469e-28 4.52715254e-10] [-8.15531976e-10 1.41254282e-09 4.52715254e-10] [-8.15531976e-10 -1.41254282e-09 4.52715254e-10] [-1.63106395e-09 -3.75885054e-28 4.52715254e-10] [ 8.15531976e-10 -1.41254282e-09 4.52715254e-10] [ 8.15531976e-10 1.41254282e-09 4.52715254e-10] [-8.15531976e-10 1.41254282e-09 -4.52715254e-10] [ 1.63106395e-09 3.75957526e-28 -4.52715254e-10] [-8.15531976e-10 -1.41254282e-09 -4.52715254e-10] [ 8.15531976e-10 -1.41254282e-09 -4.52715254e-10] [-1.63106395e-09 -3.76097940e-28 -4.52715254e-10] [ 8.15531976e-10 1.41254282e-09 -4.52715254e-10] [-7.49542403e-26 -3.67077011e-10 -6.25426618e-10] [ 3.17898017e-10 1.83538506e-10 -6.25426618e-10] [-3.17898017e-10 1.83538506e-10 -6.25426618e-10] [ 7.49542403e-26 3.67077011e-10 -6.25426618e-10] [-3.17898017e-10 -1.83538506e-10 -6.25426618e-10] [ 3.17898017e-10 -1.83538506e-10 -6.25426618e-10] [-3.17898017e-10 -1.83538506e-10 6.25426618e-10] [-6.84051277e-26 3.67077011e-10 6.25426618e-10] [ 3.17898017e-10 -1.83538506e-10 6.25426618e-10] [ 3.17898017e-10 1.83538506e-10 6.25426618e-10] [-9.14305470e-27 -3.67077011e-10 6.25426618e-10] [-3.17898017e-10 1.83538506e-10 6.25426618e-10]] stress = [-1.91233140e-11 -1.91233140e-11 -1.87296409e-11 -1.80577298e-34 2.12571661e-48 9.87868358e-28] energy per atom = -4.554171113135685 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Skipping parameter set 0 because of error while adding or validating property: [Errno 12] Cannot allocate memory No parameter sets in this group successfully added a property instance. Skipping this group.