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_LenoskySadighAlonso_2000_Si__MO_533426548156_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 15:37:21 -181.327340 0.332430 BFGS: 1 15:37:21 -181.335393 0.327313 BFGS: 2 15:37:21 -181.374679 0.280923 BFGS: 3 15:37:21 -181.384266 0.267426 BFGS: 4 15:37:21 -181.412246 0.232174 BFGS: 5 15:37:21 -181.436799 0.199353 BFGS: 6 15:37:22 -181.457312 0.167709 BFGS: 7 15:37:22 -181.473371 0.136099 BFGS: 8 15:37:22 -181.486422 0.130469 BFGS: 9 15:37:22 -181.498997 0.146902 BFGS: 10 15:37:22 -181.513554 0.117084 BFGS: 11 15:37:22 -181.523593 0.098999 BFGS: 12 15:37:22 -181.528227 0.067878 BFGS: 13 15:37:22 -181.530568 0.058780 BFGS: 14 15:37:23 -181.531832 0.049062 BFGS: 15 15:37:23 -181.532418 0.052999 BFGS: 16 15:37:23 -181.532727 0.054160 BFGS: 17 15:37:23 -181.533019 0.052925 BFGS: 18 15:37:23 -181.533332 0.049121 BFGS: 19 15:37:23 -181.533578 0.044524 BFGS: 20 15:37:24 -181.533757 0.041281 BFGS: 21 15:37:24 -181.533955 0.039057 BFGS: 22 15:37:24 -181.534301 0.036837 BFGS: 23 15:37:24 -181.534937 0.042825 BFGS: 24 15:37:24 -181.536005 0.053948 BFGS: 25 15:37:24 -181.537446 0.065845 BFGS: 26 15:37:24 -181.538774 0.070534 BFGS: 27 15:37:25 -181.539444 0.042185 BFGS: 28 15:37:25 -181.539613 0.013427 BFGS: 29 15:37:25 -181.539638 0.002723 BFGS: 30 15:37:25 -181.539642 0.001038 BFGS: 31 15:37:25 -181.539642 0.000915 BFGS: 32 15:37:25 -181.539643 0.000603 BFGS: 33 15:37:25 -181.539643 0.000388 BFGS: 34 15:37:26 -181.539643 0.000253 BFGS: 35 15:37:26 -181.539643 0.000130 BFGS: 36 15:37:26 -181.539643 0.000058 BFGS: 37 15:37:26 -181.539643 0.000023 BFGS: 38 15:37:26 -181.539643 0.000004 BFGS: 39 15:37:26 -181.539643 0.000001 BFGS: 40 15:37:26 -181.539643 0.000000 BFGS: 41 15:37:27 -181.539643 0.000000 BFGS: 42 15:37:27 -181.539643 0.000000 Minimization converged after 42 steps. Maximum force component: 7.523925394173349e-09 eV/Angstrom Maximum stress component: 3.332382392989916e-10 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 6.12441625e-01] [6.66666663e-01 3.33333337e-01 6.12441625e-01] [6.66666663e-01 3.33333337e-01 3.87558375e-01] [3.33333330e-01 6.66666670e-01 3.87558375e-01] [7.57486782e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 7.57486789e-01 0.00000000e+00] [2.42513211e-01 2.42513218e-01 3.04133185e-36] [2.42513211e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 2.42513218e-01 0.00000000e+00] [7.57486782e-01 7.57486789e-01 0.00000000e+00] [8.67616009e-01 7.35232028e-01 5.00000000e-01] [2.64767972e-01 1.32383991e-01 5.00000000e-01] [8.67616009e-01 1.32383991e-01 5.00000000e-01] [1.32383984e-01 2.64767978e-01 5.00000000e-01] [7.35232022e-01 8.67616016e-01 5.00000000e-01] [1.32383984e-01 8.67616016e-01 5.00000000e-01] [3.79983056e-01 3.33333361e-09 8.13358313e-01] [9.99999997e-01 3.79983063e-01 8.13358313e-01] [6.20016937e-01 6.20016944e-01 8.13358313e-01] [6.20016937e-01 3.33333361e-09 8.13358313e-01] [9.99999997e-01 6.20016944e-01 8.13358313e-01] [3.79983056e-01 3.79983063e-01 8.13358313e-01] [9.99999997e-01 3.79983063e-01 1.86641687e-01] [3.79983056e-01 3.33333361e-09 1.86641687e-01] [6.20016937e-01 6.20016944e-01 1.86641687e-01] [9.99999997e-01 6.20016944e-01 1.86641687e-01] [6.20016937e-01 3.33333361e-09 1.86641687e-01] [3.79983056e-01 3.79983063e-01 1.86641687e-01] [7.91540695e-01 5.83081400e-01 6.87274734e-01] [4.16918600e-01 2.08459305e-01 6.87274734e-01] [7.91540695e-01 2.08459305e-01 6.87274734e-01] [2.08459298e-01 4.16918607e-01 6.87274734e-01] [5.83081393e-01 7.91540702e-01 6.87274734e-01] [2.08459298e-01 7.91540702e-01 6.87274734e-01] [5.83081393e-01 7.91540702e-01 3.12725266e-01] [2.08459298e-01 4.16918607e-01 3.12725266e-01] [2.08459298e-01 7.91540702e-01 3.12725266e-01] [4.16918600e-01 2.08459305e-01 3.12725266e-01] [7.91540695e-01 5.83081400e-01 3.12725266e-01] [7.91540695e-01 2.08459305e-01 3.12725266e-01]] cellpar = Cell([[10.073400010846429, -9.974134082385977e-18, 1.3178883842783825e-37], [-5.0367000054232145, 8.723820311875446, 2.5233326164765383e-37], [-1.7681804224721582e-36, -3.3680639784397996e-36, 10.344331916750585]]) forces = [[ 4.34574845e-31 -5.37646937e-31 7.05073426e-09] [-5.79433127e-31 1.43372516e-31 7.05073426e-09] [-4.96656966e-31 5.73490066e-31 -7.05073426e-09] [ 5.79433127e-31 -1.43372516e-31 -7.05073426e-09] [ 1.06651337e-09 -1.05589613e-27 1.39530404e-47] [-5.33256683e-10 9.23627669e-10 2.67155872e-47] [-5.33256683e-10 -9.23627669e-10 -4.06686277e-47] [-1.06651337e-09 1.05589613e-27 -1.39530404e-47] [ 5.33256683e-10 -9.23627669e-10 -2.67155872e-47] [ 5.33256683e-10 9.23627669e-10 4.06686277e-47] [-2.95264165e-25 -2.51932111e-09 -1.70004980e-31] [ 2.18179608e-09 1.25966055e-09 1.70004980e-31] [-2.18179608e-09 1.25966055e-09 1.74057981e-47] [ 3.48728778e-26 2.51932111e-09 -8.50024900e-32] [-2.18179608e-09 -1.25966055e-09 -7.44940445e-47] [ 2.18179608e-09 -1.25966055e-09 -1.74057981e-47] [ 1.19834127e-09 -1.18732105e-27 2.70076621e-10] [-5.99170633e-10 1.03779398e-09 2.70076621e-10] [-5.99170633e-10 -1.03779398e-09 2.70076621e-10] [-1.19834127e-09 1.18635328e-27 2.70076621e-10] [ 5.99170633e-10 -1.03779398e-09 2.70076621e-10] [ 5.99170633e-10 1.03779398e-09 2.70076621e-10] [-5.99170633e-10 1.03779398e-09 -2.70076621e-10] [ 1.19834127e-09 -1.18606654e-27 -2.70076621e-10] [-5.99170633e-10 -1.03779398e-09 -2.70076621e-10] [ 5.99170633e-10 -1.03779398e-09 -2.70076621e-10] [-1.19834127e-09 1.18617407e-27 -2.70076621e-10] [ 5.99170633e-10 1.03779398e-09 -2.70076621e-10] [-1.22162617e-24 4.02115535e-09 -7.52392539e-09] [-3.48242268e-09 -2.01057767e-09 -7.52392539e-09] [ 3.48242268e-09 -2.01057767e-09 -7.52392539e-09] [ 2.87253285e-25 -4.02115535e-09 -7.52392539e-09] [ 3.48242268e-09 2.01057767e-09 -7.52392539e-09] [-3.48242268e-09 2.01057767e-09 -7.52392539e-09] [ 3.48242268e-09 2.01057767e-09 7.52392539e-09] [ 2.87253285e-25 -4.02115535e-09 7.52392539e-09] [-3.48242268e-09 2.01057767e-09 7.52392539e-09] [-3.48242268e-09 -2.01057767e-09 7.52392539e-09] [ 1.26337021e-25 4.02115535e-09 7.52392539e-09] [ 3.48242268e-09 -2.01057767e-09 7.52392539e-09]] stress = [ 1.28031502e-10 1.28031502e-10 3.33238239e-10 5.42082071e-34 -3.22828591e-34 -2.16485023e-26] energy per atom = -4.5384910722762175 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0