element(s): ['Al', 'Sm'] AFLOW prototype label: AB_oP16_57_cd_2d Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2', 'y2', 'x3', 'y3', 'x4', 'y4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.9065', '2.0020317', '0.96588504', '0.92349194', '0.3432795', '0.8975176', '0.84347164', '0.98911595', '0.596241', '0.66495928'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Sm', 'Sm'] representative atom coordinates = [[0.92349194 0.25 0. ] [0.3432795 0.8975176 0.25 ] [0.84347164 0.98911595 0.25 ] [0.596241 0.66495928 0.25 ]] spacegroup = 57 cell = [[5.9065, 0, 0], [0, 11.825, 0], [0, 0, 5.705]] ========================================= Step Time Energy fmax BFGS: 0 11:00:35 -120.101066 6.462184 BFGS: 1 11:00:35 -122.626811 4.101094 BFGS: 2 11:00:35 -124.918103 3.776724 BFGS: 3 11:00:35 -126.704085 3.538064 BFGS: 4 11:00:35 -127.886584 3.030114 BFGS: 5 11:00:35 -128.449015 2.421952 BFGS: 6 11:00:35 -128.705459 1.944446 BFGS: 7 11:00:35 -128.905642 1.622008 BFGS: 8 11:00:35 -129.096875 1.363448 BFGS: 9 11:00:35 -129.279039 1.190111 BFGS: 10 11:00:35 -129.446982 1.178284 BFGS: 11 11:00:35 -129.594673 1.221171 BFGS: 12 11:00:35 -129.718240 1.224141 BFGS: 13 11:00:35 -129.814778 1.183237 BFGS: 14 11:00:35 -129.884831 1.079769 BFGS: 15 11:00:35 -129.932227 0.898574 BFGS: 16 11:00:35 -129.968067 0.665484 BFGS: 17 11:00:35 -130.000375 0.405228 BFGS: 18 11:00:35 -130.023796 0.261886 BFGS: 19 11:00:35 -130.033265 0.211276 BFGS: 20 11:00:35 -130.039252 0.199297 BFGS: 21 11:00:35 -130.042286 0.160315 BFGS: 22 11:00:35 -130.044599 0.109020 BFGS: 23 11:00:35 -130.046295 0.077837 BFGS: 24 11:00:35 -130.047609 0.104988 BFGS: 25 11:00:35 -130.048425 0.106779 BFGS: 26 11:00:35 -130.049056 0.094999 BFGS: 27 11:00:35 -130.049591 0.076670 BFGS: 28 11:00:35 -130.050024 0.056827 BFGS: 29 11:00:35 -130.050337 0.037879 BFGS: 30 11:00:35 -130.050537 0.030926 BFGS: 31 11:00:35 -130.050621 0.016031 BFGS: 32 11:00:35 -130.050639 0.005251 BFGS: 33 11:00:35 -130.050641 0.001918 BFGS: 34 11:00:36 -130.050641 0.001001 BFGS: 35 11:00:36 -130.050641 0.000769 BFGS: 36 11:00:36 -130.050642 0.000462 BFGS: 37 11:00:36 -130.050642 0.000235 BFGS: 38 11:00:36 -130.050642 0.000073 BFGS: 39 11:00:36 -130.050642 0.000026 BFGS: 40 11:00:36 -130.050642 0.000006 BFGS: 41 11:00:36 -130.050642 0.000001 BFGS: 42 11:00:36 -130.050642 0.000000 BFGS: 43 11:00:36 -130.050642 0.000000 BFGS: 44 11:00:36 -130.050642 0.000000 Minimization converged after 44 steps. Maximum force component: 7.1925485960217e-09 eV/Angstrom Maximum stress component: 5.790975736111024e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Sm', 'Sm', 'Sm', 'Sm', 'Sm', 'Sm', 'Sm', 'Sm'] basis = [[8.72972727e-01 2.50000000e-01 3.56409894e-35] [1.27027273e-01 7.50000000e-01 5.00000000e-01] [1.27027273e-01 7.50000000e-01 0.00000000e+00] [8.72972727e-01 2.50000000e-01 5.00000000e-01] [3.29093933e-01 8.86996044e-01 2.50000000e-01] [6.70906067e-01 1.13003956e-01 7.50000000e-01] [6.70906067e-01 3.86996044e-01 2.50000000e-01] [3.29093933e-01 6.13003956e-01 7.50000000e-01] [8.33666801e-01 9.87673689e-01 2.50000000e-01] [1.66333199e-01 1.23263112e-02 7.50000000e-01] [1.66333199e-01 4.87673689e-01 2.50000000e-01] [8.33666801e-01 5.12326311e-01 7.50000000e-01] [6.46889927e-01 6.67678583e-01 2.50000000e-01] [3.53110073e-01 3.32321417e-01 7.50000000e-01] [3.53110073e-01 1.67678583e-01 2.50000000e-01] [6.46889927e-01 8.32321417e-01 7.50000000e-01]] cellpar = Cell([[5.825107678081548, 4.092300255062687e-36, 0.0], [3.4872132785544637e-37, 11.208355813928511, 0.0], [0.0, 0.0, 5.820479646448518]]) forces = [[-2.48191565e-09 1.10522921e-30 -1.43485901e-31] [ 2.48191565e-09 2.76307304e-31 2.86971803e-31] [ 2.48191565e-09 -5.52614607e-31 -1.14788721e-30] [-2.48191565e-09 -1.10522921e-30 1.14788721e-30] [ 7.68356175e-10 -5.93323655e-09 0.00000000e+00] [-7.68356175e-10 5.93323655e-09 1.43485901e-31] [-7.68356175e-10 -5.93323655e-09 0.00000000e+00] [ 7.68356175e-10 5.93323655e-09 0.00000000e+00] [-3.77669403e-09 -1.74281293e-09 0.00000000e+00] [ 3.77669403e-09 1.74281293e-09 0.00000000e+00] [ 3.77669403e-09 -1.74281293e-09 0.00000000e+00] [-3.77669403e-09 1.74281293e-09 0.00000000e+00] [ 1.50139067e-09 -7.19254860e-09 -2.29577442e-30] [-1.50139067e-09 7.19254860e-09 2.29577442e-30] [-1.50139067e-09 -7.19254860e-09 0.00000000e+00] [ 1.50139067e-09 7.19254860e-09 0.00000000e+00]] stress = [-5.10307053e-11 -4.37491188e-11 5.79097574e-11 0.00000000e+00 0.00000000e+00 -3.45173560e-48] energy per atom = -8.128165099190685 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0