element(s): ['Pd', 'Ti'] AFLOW prototype label: A5B3_tP8_123_agh_bh Parameter names: ['a', 'c/a', 'z3', 'z4', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['3.3169', '3.499382', '0.24421875', '0.38192341', '0.13390485'] Parameter values for parameter set 1: ['3.3936', '3.3602959', '0.74636122', '0.87477593', '0.64593464'] model name: MEAM_LAMMPS_JeongParkDo_2018_PdTi__MO_086900950763_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Pd', 'Pd', 'Pd', 'Ti', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.24421875] [0.5 0.5 0.38192341] [0. 0. 0.5 ] [0.5 0.5 0.13390485]] spacegroup = 123 cell = [[3.3169, 0, 0], [0, 3.3169, 0], [0, 0, 11.6071]] ========================================= Step Time Energy fmax BFGS: 0 16:52:51 -38.668941 0.9338 BFGS: 1 16:52:51 -38.726910 0.8749 BFGS: 2 16:52:51 -38.910055 0.6330 BFGS: 3 16:52:51 -39.025136 0.3196 BFGS: 4 16:52:51 -39.050798 0.3366 BFGS: 5 16:52:51 -39.055595 0.2496 BFGS: 6 16:52:51 -39.061415 0.1548 BFGS: 7 16:52:51 -39.065108 0.1021 BFGS: 8 16:52:51 -39.066030 0.0677 BFGS: 9 16:52:51 -39.066495 0.0615 BFGS: 10 16:52:52 -39.067078 0.0698 BFGS: 11 16:52:52 -39.067628 0.0801 BFGS: 12 16:52:52 -39.067925 0.0747 BFGS: 13 16:52:52 -39.068092 0.0644 BFGS: 14 16:52:52 -39.068329 0.0495 BFGS: 15 16:52:52 -39.068780 0.0555 BFGS: 16 16:52:52 -39.069427 0.0516 BFGS: 17 16:52:52 -39.069937 0.0291 BFGS: 18 16:52:52 -39.070085 0.0089 BFGS: 19 16:52:52 -39.070101 0.0046 BFGS: 20 16:52:52 -39.070104 0.0050 BFGS: 21 16:52:52 -39.070106 0.0046 BFGS: 22 16:52:52 -39.070109 0.0029 BFGS: 23 16:52:52 -39.070111 0.0014 BFGS: 24 16:52:52 -39.070112 0.0004 BFGS: 25 16:52:52 -39.070112 0.0000 BFGS: 26 16:52:52 -39.070112 0.0000 BFGS: 27 16:52:52 -39.070112 0.0000 BFGS: 28 16:52:52 -39.070112 0.0000 Minimization converged after 28 steps. Maximum force component: 3.3680338648242594e-09 eV/Angstrom Maximum stress component: 2.708783069363648e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 2.56943994e-01] [1.65885579e-34 0.00000000e+00 7.43056006e-01] [5.00000000e-01 5.00000000e-01 3.72699747e-01] [5.00000000e-01 5.00000000e-01 6.27300253e-01] [6.55658517e-70 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.29809879e-01] [5.00000000e-01 5.00000000e-01 8.70190121e-01]] cellpar = Cell([[3.250612323401791, -7.949894325201191e-37, -8.678014658552922e-32], [1.124132742894912e-36, 3.2506123234017883, 1.7602385582559983e-17], [4.484704164706726e-32, 6.203549099596901e-17, 11.531519863059415]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.44481917e-42 4.76514922e-27 8.85766356e-10] [-3.44481917e-42 -4.76514922e-27 -8.85766356e-10] [-8.01337806e-32 6.74900534e-27 1.25455948e-09] [-8.01337806e-32 -6.74904540e-27 -1.25455948e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.00668903e-32 -1.81188288e-26 -3.36803386e-09] [-4.00668903e-32 1.81188288e-26 3.36803386e-09]] stress = [ 1.45696858e-10 1.45696858e-10 2.70878307e-10 -5.35946815e-26 -6.16552402e-34 1.05927451e-49] energy per atom = -4.8837639651014575 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Pd', 'Pd', 'Pd', 'Ti', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.74636122] [0.5 0.5 0.87477593] [0. 0. 0.5 ] [0.5 0.5 0.64593464]] spacegroup = 123 cell = [[3.3936, 0, 0], [0, 3.3936, 0], [0, 0, 11.4035]] ========================================= Step Time Energy fmax BFGS: 0 16:52:53 -35.355464 1.2539 BFGS: 1 16:52:53 -35.467933 1.1302 BFGS: 2 16:52:53 -35.697570 0.7744 BFGS: 3 16:52:53 -35.820800 0.4997 BFGS: 4 16:52:53 -35.855665 0.3963 BFGS: 5 16:52:53 -35.867438 0.3762 BFGS: 6 16:52:53 -35.901920 0.1510 BFGS: 7 16:52:53 -35.903645 0.1301 BFGS: 8 16:52:53 -35.905797 0.1181 BFGS: 9 16:52:53 -35.908329 0.1195 BFGS: 10 16:52:53 -35.910676 0.1358 BFGS: 11 16:52:53 -35.912232 0.1511 BFGS: 12 16:52:53 -35.913811 0.1563 BFGS: 13 16:52:53 -35.915956 0.1411 BFGS: 14 16:52:53 -35.918379 0.0959 BFGS: 15 16:52:53 -35.919932 0.0677 BFGS: 16 16:52:53 -35.920397 0.0424 BFGS: 17 16:52:53 -35.920528 0.0310 BFGS: 18 16:52:53 -35.920695 0.0313 BFGS: 19 16:52:53 -35.920897 0.0271 BFGS: 20 16:52:53 -35.921024 0.0128 BFGS: 21 16:52:53 -35.921054 0.0037 BFGS: 22 16:52:53 -35.921057 0.0005 BFGS: 23 16:52:53 -35.921057 0.0000 BFGS: 24 16:52:53 -35.921057 0.0000 BFGS: 25 16:52:53 -35.921057 0.0000 BFGS: 26 16:52:53 -35.921057 0.0000 BFGS: 27 16:52:53 -35.921057 0.0000 Minimization converged after 27 steps. Maximum force component: 4.998730793875916e-09 eV/Angstrom Maximum stress component: 1.495682854908304e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [4.21297175e-35 0.00000000e+00 7.62236358e-01] [0.00000000e+00 4.68054676e-33 2.37763642e-01] [5.00000000e-01 5.00000000e-01 8.81082538e-01] [5.00000000e-01 5.00000000e-01 1.18917462e-01] [4.15716063e-49 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 6.40142746e-01] [5.00000000e-01 5.00000000e-01 3.59857254e-01]] cellpar = Cell([[3.291803359564559, -6.545170047284007e-36, -2.8497123400676727e-32], [-1.572725896838971e-36, 3.291803359564557, 2.819572895844269e-17], [-1.8934243546317588e-32, 9.416172974898978e-17, 11.432129718303782]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.05746090e-32 -2.01296278e-26 -2.44393077e-09] [ 4.05746090e-32 2.01296075e-26 2.44393077e-09] [-8.27905111e-42 4.11724932e-26 4.99873079e-09] [ 8.27905111e-42 -4.11724907e-26 -4.99873079e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.02468658e-43 1.00689521e-27 1.22246656e-10] [ 2.02468658e-43 -1.00689521e-27 -1.22246656e-10]] stress = [1.49568285e-10 1.49568285e-10 4.08729601e-11 3.92921927e-26 6.14130552e-34 2.69034347e-49] energy per atom = -4.490132088615461 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1