element(s): ['Pd', 'Y'] AFLOW prototype label: AB3_oP16_62_c_cd Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.0476', '1.3833929', '0.92143425', '0.3890287', '0.5592831', '0.022528205', '0.36479478', '0.81842295', '0.93994619', '0.17541261'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Pd', 'Y', 'Y'] representative atom coordinates = [[0.3890287 0.25 0.5592831 ] [0.0225282 0.25 0.36479478] [0.81842295 0.93994619 0.17541261]] spacegroup = 62 cell = [[7.0476, 0, 0], [0, 9.7496, 0], [0, 0, 6.4939]] ========================================= Step Time Energy fmax BFGS: 0 09:12:25 -277.122844 36.9867 BFGS: 1 09:12:25 -284.533762 31.6471 BFGS: 2 09:12:25 -288.999576 28.4201 BFGS: 3 09:12:25 -292.577395 25.5502 BFGS: 4 09:12:25 -295.480431 22.8024 BFGS: 5 09:12:25 -298.017563 20.3665 BFGS: 6 09:12:25 -300.304689 18.4668 BFGS: 7 09:12:25 -302.144342 16.1857 BFGS: 8 09:12:25 -303.771599 14.4565 BFGS: 9 09:12:25 -305.115774 12.6994 BFGS: 10 09:12:25 -306.255707 11.1788 BFGS: 11 09:12:25 -307.203910 9.7622 BFGS: 12 09:12:25 -307.991493 8.4793 BFGS: 13 09:12:25 -308.639584 7.3178 BFGS: 14 09:12:25 -309.167706 6.2616 BFGS: 15 09:12:25 -309.593758 5.3045 BFGS: 16 09:12:25 -309.933334 4.4395 BFGS: 17 09:12:25 -310.200493 3.6597 BFGS: 18 09:12:25 -310.408283 2.9677 BFGS: 19 09:12:25 -310.568297 2.3549 BFGS: 20 09:12:25 -310.691121 1.8178 BFGS: 21 09:12:25 -310.786021 1.3483 BFGS: 22 09:12:25 -310.860916 0.9423 BFGS: 23 09:12:25 -310.922368 1.1029 BFGS: 24 09:12:25 -310.975775 1.2572 BFGS: 25 09:12:25 -311.024690 1.3657 BFGS: 26 09:12:25 -311.071682 1.4358 BFGS: 27 09:12:25 -311.117905 1.4721 BFGS: 28 09:12:25 -311.164138 1.4756 BFGS: 29 09:12:25 -311.210495 1.4526 BFGS: 30 09:12:25 -311.257001 1.4040 BFGS: 31 09:12:25 -311.303473 1.4040 BFGS: 32 09:12:25 -311.349682 1.3975 BFGS: 33 09:12:25 -311.394551 1.3756 BFGS: 34 09:12:25 -311.438096 1.3299 BFGS: 35 09:12:25 -311.480045 1.2537 BFGS: 36 09:12:25 -311.519101 1.1545 BFGS: 37 09:12:25 -311.554963 1.0173 BFGS: 38 09:12:25 -311.587131 0.8090 BFGS: 39 09:12:25 -311.613492 0.4900 BFGS: 40 09:12:25 -311.626758 0.4766 BFGS: 41 09:12:25 -311.634740 0.4401 BFGS: 42 09:12:25 -311.639557 0.2460 BFGS: 43 09:12:25 -311.640553 0.1409 BFGS: 44 09:12:25 -311.641280 0.0726 BFGS: 45 09:12:25 -311.641709 0.0393 BFGS: 46 09:12:25 -311.641945 0.0294 BFGS: 47 09:12:25 -311.641995 0.0120 BFGS: 48 09:12:25 -311.642003 0.0050 BFGS: 49 09:12:25 -311.642004 0.0017 BFGS: 50 09:12:25 -311.642004 0.0010 BFGS: 51 09:12:26 -311.642004 0.0007 BFGS: 52 09:12:26 -311.642005 0.0004 BFGS: 53 09:12:26 -311.642005 0.0002 BFGS: 54 09:12:26 -311.642005 0.0000 BFGS: 55 09:12:26 -311.642005 0.0000 BFGS: 56 09:12:26 -311.642005 0.0000 BFGS: 57 09:12:26 -311.642005 0.0000 BFGS: 58 09:12:26 -311.642005 0.0000 BFGS: 59 09:12:26 -311.642005 0.0000 BFGS: 60 09:12:26 -311.642005 0.0000 Minimization converged after 60 steps. Maximum force component: 8.41091524358094e-09 eV/Angstrom Maximum stress component: 9.02227595278639e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Pd', 'Pd', 'Pd', 'Pd', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y'] basis = [[0.38430037 0.25 0.56039214] [0.11569963 0.75 0.06039214] [0.61569963 0.75 0.43960786] [0.88430037 0.25 0.93960786] [0.02339902 0.25 0.38268607] [0.47660098 0.75 0.88268607] [0.97660098 0.75 0.61731393] [0.52339902 0.25 0.11731393] [0.81528904 0.94553899 0.14810141] [0.68471096 0.05446101 0.64810141] [0.18471096 0.44553899 0.85189859] [0.31528904 0.55446101 0.35189859] [0.18471096 0.05446101 0.85189859] [0.31528904 0.94553899 0.35189859] [0.81528904 0.55446101 0.14810141] [0.68471096 0.44553899 0.64810141]] cellpar = Cell([[7.906768847063914, -7.546241649505831e-36, 0.0], [-3.413018651996195e-35, 9.57644094349551, 0.0], [0.0, 0.0, 6.575543100996317]]) forces = [[-8.41091524e-09 8.02740034e-45 -3.07080336e-09] [ 8.41091524e-09 -8.02740034e-45 -3.07080336e-09] [ 8.41091524e-09 -8.02740034e-45 3.07080336e-09] [-8.41091524e-09 8.02740034e-45 3.07080336e-09] [ 7.41251099e-10 -7.07452061e-46 3.49747777e-09] [-7.41251099e-10 7.07452061e-46 3.49747777e-09] [-7.41251099e-10 7.07452061e-46 -3.49747777e-09] [ 7.41251099e-10 -7.07452061e-46 -3.49747777e-09] [-4.06862431e-10 4.57377904e-09 -2.37876780e-09] [ 4.06862431e-10 -4.57377904e-09 -2.37876780e-09] [ 4.06862431e-10 4.57377904e-09 2.37876780e-09] [-4.06862431e-10 -4.57377904e-09 2.37876780e-09] [ 4.06862431e-10 -4.57377904e-09 2.37876780e-09] [-4.06862431e-10 4.57377904e-09 2.37876780e-09] [-4.06862431e-10 -4.57377904e-09 -2.37876780e-09] [ 4.06862431e-10 4.57377904e-09 -2.37876780e-09]] stress = [9.02227595e-11 2.86133847e-12 6.00569505e-11 0.00000000e+00 0.00000000e+00 3.06592177e-46] energy per atom = -19.477625282479046 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0