element(s): ['Al', 'Pt'] AFLOW prototype label: AB3_tP16_127_f_egh Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'x4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.4728', '1.4433928', '0.25312095', '0.23998573', '0.22569591', '0.30865809'] model name: EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Pt', 'Pt', 'Pt'] representative atom coordinates = [[0. 0.5 0.23998573] [0. 0. 0.25312095] [0.22569591 0.72569591 0. ] [0.30865809 0.80865809 0.5 ]] spacegroup = 127 cell = [[5.4728, 0, 0], [0, 5.4728, 0], [0, 0, 7.8994]] ========================================= Step Time Energy fmax BFGS: 0 15:52:51 -80.071357 2.156238 BFGS: 1 15:52:51 -80.389697 1.973557 BFGS: 2 15:52:51 -80.846998 1.699376 BFGS: 3 15:52:51 -81.243125 1.447563 BFGS: 4 15:52:51 -81.586366 1.214263 BFGS: 5 15:52:51 -81.882033 0.996513 BFGS: 6 15:52:51 -82.133661 0.792206 BFGS: 7 15:52:51 -82.343565 0.599976 BFGS: 8 15:52:51 -82.513139 0.481730 BFGS: 9 15:52:51 -82.642994 0.376233 BFGS: 10 15:52:51 -82.733067 0.284830 BFGS: 11 15:52:51 -82.782672 0.216923 BFGS: 12 15:52:51 -82.794770 0.191370 BFGS: 13 15:52:51 -82.802143 0.178840 BFGS: 14 15:52:51 -82.821501 0.165451 BFGS: 15 15:52:51 -82.831474 0.129494 BFGS: 16 15:52:51 -82.834769 0.089909 BFGS: 17 15:52:51 -82.835502 0.078804 BFGS: 18 15:52:51 -82.836736 0.066319 BFGS: 19 15:52:51 -82.837787 0.063056 BFGS: 20 15:52:51 -82.838494 0.067836 BFGS: 21 15:52:51 -82.838865 0.073058 BFGS: 22 15:52:51 -82.839266 0.076698 BFGS: 23 15:52:51 -82.840283 0.076971 BFGS: 24 15:52:51 -82.842126 0.065794 BFGS: 25 15:52:51 -82.844533 0.069324 BFGS: 26 15:52:51 -82.846454 0.060181 BFGS: 27 15:52:51 -82.847289 0.060264 BFGS: 28 15:52:51 -82.847921 0.065671 BFGS: 29 15:52:51 -82.848953 0.065033 BFGS: 30 15:52:51 -82.850462 0.052689 BFGS: 31 15:52:51 -82.851855 0.029375 BFGS: 32 15:52:51 -82.852438 0.011445 BFGS: 33 15:52:51 -82.852515 0.008396 BFGS: 34 15:52:51 -82.852528 0.007807 BFGS: 35 15:52:51 -82.852549 0.006133 BFGS: 36 15:52:51 -82.852576 0.004344 BFGS: 37 15:52:51 -82.852595 0.002566 BFGS: 38 15:52:51 -82.852600 0.000780 BFGS: 39 15:52:51 -82.852601 0.000113 BFGS: 40 15:52:51 -82.852601 0.000008 BFGS: 41 15:52:51 -82.852601 0.000000 BFGS: 42 15:52:51 -82.852601 0.000000 BFGS: 43 15:52:51 -82.852601 0.000000 Minimization converged after 43 steps. Maximum force component: 4.538888416592141e-09 eV/Angstrom Maximum stress component: 2.0970993576616548e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt'] basis = [[3.43582893e-33 5.00000000e-01 2.50000000e-01] [5.00000000e-01 1.36038035e-34 2.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [0.00000000e+00 6.80190174e-34 2.50000000e-01] [5.00000000e-01 5.00000000e-01 7.50000000e-01] [1.82037055e-34 1.08830428e-33 7.50000000e-01] [5.00000000e-01 5.00000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 2.50000000e-01 3.84773668e-34] [2.50000000e-01 2.50000000e-01 1.92386834e-34] [7.50000000e-01 7.50000000e-01 4.80967084e-34] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 7.50000000e-01 5.00000000e-01]] cellpar = Cell([[5.66291609979107, 6.88616810518104e-37, -4.6593376520894505e-32], [2.2409822467942494e-37, 5.662916099791069, 8.559116986190261e-18], [1.4005096018973735e-31, 1.361056967811622e-17, 8.008572756266643]]) forces = [[ 1.04701245e-31 -7.71398062e-27 -4.53888842e-09] [-7.93744029e-41 -7.71394572e-27 -4.53888842e-09] [ 6.98008301e-32 7.71391082e-27 4.53888842e-09] [ 7.93744029e-41 7.71363162e-27 4.53888842e-09] [ 3.25403910e-42 3.16132516e-28 1.86076617e-10] [-3.25403910e-42 -3.16097616e-28 -1.86076617e-10] [-3.25403910e-42 -3.16139060e-28 -1.86076617e-10] [ 3.49004150e-32 3.16132516e-28 1.86076617e-10] [-4.33992751e-10 -4.33992751e-10 -6.56098937e-28] [ 4.33992751e-10 4.33992751e-10 6.55950867e-28] [ 4.33992751e-10 -4.33992751e-10 -6.55950867e-28] [-4.33992751e-10 4.33992751e-10 6.56148293e-28] [-3.36635691e-11 -3.36635691e-11 -5.08802216e-29] [ 3.36635691e-11 3.36635691e-11 5.08802216e-29] [ 3.36635691e-11 -3.36635691e-11 -5.08802216e-29] [-3.36635691e-11 3.36635691e-11 5.08802216e-29]] stress = [4.36226005e-11 4.36226005e-11 2.09709936e-10 5.87850151e-26 6.57180378e-42 1.88663263e-57] energy per atom = -5.178287536072271 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB3_tP16_127_f_egh, while relaxed is AB3_cP4_221_a_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.