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 11:43:54 -277.122844 36.986682 BFGS: 1 11:43:54 -284.533762 31.647074 BFGS: 2 11:43:54 -288.999576 28.420102 BFGS: 3 11:43:54 -292.577395 25.550214 BFGS: 4 11:43:54 -295.480431 22.802389 BFGS: 5 11:43:54 -298.017563 20.366503 BFGS: 6 11:43:54 -300.304689 18.466838 BFGS: 7 11:43:54 -302.144342 16.185713 BFGS: 8 11:43:55 -303.771599 14.456532 BFGS: 9 11:43:55 -305.115774 12.699435 BFGS: 10 11:43:55 -306.255707 11.178755 BFGS: 11 11:43:55 -307.203910 9.762192 BFGS: 12 11:43:55 -307.991493 8.479331 BFGS: 13 11:43:55 -308.639584 7.317770 BFGS: 14 11:43:55 -309.167706 6.261619 BFGS: 15 11:43:55 -309.593758 5.304523 BFGS: 16 11:43:55 -309.933334 4.439460 BFGS: 17 11:43:55 -310.200493 3.659718 BFGS: 18 11:43:55 -310.408283 2.967688 BFGS: 19 11:43:55 -310.568297 2.354914 BFGS: 20 11:43:55 -310.691121 1.817835 BFGS: 21 11:43:55 -310.786021 1.348267 BFGS: 22 11:43:55 -310.860916 0.942344 BFGS: 23 11:43:55 -310.922368 1.102857 BFGS: 24 11:43:55 -310.975775 1.257179 BFGS: 25 11:43:55 -311.024690 1.365717 BFGS: 26 11:43:55 -311.071682 1.435805 BFGS: 27 11:43:55 -311.117905 1.472078 BFGS: 28 11:43:55 -311.164138 1.475617 BFGS: 29 11:43:55 -311.210495 1.452608 BFGS: 30 11:43:55 -311.257001 1.404019 BFGS: 31 11:43:55 -311.303473 1.404038 BFGS: 32 11:43:55 -311.349682 1.397537 BFGS: 33 11:43:55 -311.394551 1.375581 BFGS: 34 11:43:55 -311.438096 1.329857 BFGS: 35 11:43:55 -311.480045 1.253700 BFGS: 36 11:43:55 -311.519101 1.154485 BFGS: 37 11:43:55 -311.554963 1.017341 BFGS: 38 11:43:55 -311.587131 0.808999 BFGS: 39 11:43:55 -311.613492 0.490005 BFGS: 40 11:43:55 -311.626758 0.476567 BFGS: 41 11:43:55 -311.634740 0.440133 BFGS: 42 11:43:55 -311.639557 0.245969 BFGS: 43 11:43:55 -311.640553 0.140904 BFGS: 44 11:43:55 -311.641280 0.072611 BFGS: 45 11:43:55 -311.641709 0.039267 BFGS: 46 11:43:55 -311.641945 0.029397 BFGS: 47 11:43:55 -311.641995 0.012022 BFGS: 48 11:43:55 -311.642003 0.005012 BFGS: 49 11:43:55 -311.642004 0.001672 BFGS: 50 11:43:55 -311.642004 0.000986 BFGS: 51 11:43:55 -311.642004 0.000703 BFGS: 52 11:43:55 -311.642005 0.000422 BFGS: 53 11:43:55 -311.642005 0.000162 BFGS: 54 11:43:55 -311.642005 0.000033 BFGS: 55 11:43:55 -311.642005 0.000004 BFGS: 56 11:43:55 -311.642005 0.000001 BFGS: 57 11:43:55 -311.642005 0.000000 BFGS: 58 11:43:55 -311.642005 0.000000 BFGS: 59 11:43:55 -311.642005 0.000000 BFGS: 60 11:43:55 -311.642005 0.000000 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