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: MEAM_LAMMPS_KoLee_2013_VPdY__MO_046547823135_002 ==== 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 09:12:48 -74.081832 0.7950 BFGS: 1 09:12:48 -74.179423 0.7432 BFGS: 2 09:12:48 -74.564207 0.6046 BFGS: 3 09:12:48 -74.871641 0.6591 BFGS: 4 09:12:48 -75.102870 0.6962 BFGS: 5 09:12:48 -75.257597 0.7162 BFGS: 6 09:12:48 -75.341411 0.7251 BFGS: 7 09:12:48 -75.396204 0.7183 BFGS: 8 09:12:48 -75.448470 0.6957 BFGS: 9 09:12:48 -75.504061 0.6582 BFGS: 10 09:12:48 -75.560200 0.6063 BFGS: 11 09:12:48 -75.610808 0.5413 BFGS: 12 09:12:48 -75.649662 0.4665 BFGS: 13 09:12:48 -75.674119 0.4265 BFGS: 14 09:12:48 -75.714611 0.4495 BFGS: 15 09:12:48 -75.749993 0.4670 BFGS: 16 09:12:48 -75.783295 0.4761 BFGS: 17 09:12:48 -75.814888 0.4800 BFGS: 18 09:12:48 -75.844660 0.4803 BFGS: 19 09:12:48 -75.872505 0.4776 BFGS: 20 09:12:48 -75.898401 0.4723 BFGS: 21 09:12:48 -75.922378 0.4646 BFGS: 22 09:12:48 -75.944521 0.4546 BFGS: 23 09:12:48 -75.964909 0.4423 BFGS: 24 09:12:48 -75.983612 0.4275 BFGS: 25 09:12:48 -76.000198 0.4045 BFGS: 26 09:12:48 -76.015367 0.3730 BFGS: 27 09:12:48 -76.027373 0.3364 BFGS: 28 09:12:48 -76.037009 0.2938 BFGS: 29 09:12:48 -76.045722 0.2684 BFGS: 30 09:12:48 -76.055419 0.2579 BFGS: 31 09:12:48 -76.066557 0.2103 BFGS: 32 09:12:48 -76.076349 0.1447 BFGS: 33 09:12:48 -76.082351 0.1228 BFGS: 34 09:12:48 -76.086250 0.0838 BFGS: 35 09:12:48 -76.089549 0.0728 BFGS: 36 09:12:48 -76.091619 0.0813 BFGS: 37 09:12:48 -76.092576 0.0892 BFGS: 38 09:12:48 -76.093149 0.0940 BFGS: 39 09:12:48 -76.093982 0.0978 BFGS: 40 09:12:48 -76.095254 0.0980 BFGS: 41 09:12:48 -76.096568 0.0910 BFGS: 42 09:12:48 -76.097491 0.0793 BFGS: 43 09:12:48 -76.098157 0.0673 BFGS: 44 09:12:48 -76.098973 0.0521 BFGS: 45 09:12:48 -76.100219 0.0320 BFGS: 46 09:12:48 -76.101473 0.0272 BFGS: 47 09:12:48 -76.102108 0.0224 BFGS: 48 09:12:48 -76.102276 0.0240 BFGS: 49 09:12:48 -76.102364 0.0226 BFGS: 50 09:12:48 -76.102534 0.0184 BFGS: 51 09:12:48 -76.102772 0.0124 BFGS: 52 09:12:48 -76.102982 0.0093 BFGS: 53 09:12:48 -76.103062 0.0080 BFGS: 54 09:12:48 -76.103079 0.0075 BFGS: 55 09:12:48 -76.103089 0.0077 BFGS: 56 09:12:48 -76.103108 0.0071 BFGS: 57 09:12:48 -76.103137 0.0068 BFGS: 58 09:12:48 -76.103165 0.0045 BFGS: 59 09:12:48 -76.103176 0.0014 BFGS: 60 09:12:48 -76.103178 0.0005 BFGS: 61 09:12:48 -76.103178 0.0003 BFGS: 62 09:12:48 -76.103178 0.0003 BFGS: 63 09:12:48 -76.103178 0.0003 BFGS: 64 09:12:48 -76.103178 0.0003 BFGS: 65 09:12:48 -76.103178 0.0002 BFGS: 66 09:12:48 -76.103178 0.0001 BFGS: 67 09:12:48 -76.103178 0.0000 BFGS: 68 09:12:48 -76.103178 0.0000 BFGS: 69 09:12:48 -76.103178 0.0000 BFGS: 70 09:12:48 -76.103178 0.0000 BFGS: 71 09:12:48 -76.103178 0.0000 Minimization converged after 71 steps. Maximum force component: 4.736042806194329e-09 eV/Angstrom Maximum stress component: 6.242027060704003e-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 = [[0.380233 0.25 0.607699 ] [0.119767 0.75 0.107699 ] [0.619767 0.75 0.392301 ] [0.880233 0.25 0.892301 ] [0.02701609 0.25 0.37422983] [0.47298391 0.75 0.87422983] [0.97298391 0.75 0.62577017] [0.52701609 0.25 0.12577017] [0.82338228 0.95158965 0.13132789] [0.67661772 0.04841035 0.63132789] [0.17661772 0.45158965 0.86867211] [0.32338228 0.54841035 0.36867211] [0.17661772 0.04841035 0.86867211] [0.32338228 0.95158965 0.36867211] [0.82338228 0.54841035 0.13132789] [0.67661772 0.45158965 0.63132789]] cellpar = Cell([[7.5938271295004665, -4.806600627243499e-36, 0.0], [1.5110263053115597e-35, 9.404478395141213, 0.0], [0.0, 0.0, 6.006646960420299]]) forces = [[ 1.06579357e-09 6.95514876e-31 -4.30138439e-09] [-1.06579357e-09 4.63676584e-31 -4.30138439e-09] [-1.06579357e-09 2.31838292e-30 4.30138439e-09] [ 1.06579357e-09 4.63676584e-31 4.30138439e-09] [ 1.20514290e-09 4.63676584e-31 4.73604281e-09] [-1.20514290e-09 -2.31838292e-31 4.73604281e-09] [-1.20514290e-09 -2.31838292e-31 -4.73604281e-09] [ 1.20514290e-09 -3.47757438e-31 -4.73604281e-09] [-2.08863437e-09 -7.08414877e-10 -2.78955597e-09] [ 2.08863437e-09 7.08414877e-10 -2.78955597e-09] [ 2.08863437e-09 -7.08414877e-10 2.78955597e-09] [-2.08863437e-09 7.08414877e-10 2.78955597e-09] [ 2.08863437e-09 7.08414877e-10 2.78955597e-09] [-2.08863437e-09 -7.08414877e-10 2.78955597e-09] [-2.08863437e-09 7.08414877e-10 -2.78955597e-09] [ 2.08863437e-09 -7.08414877e-10 -2.78955597e-09]] stress = [ 4.45768702e-11 -3.10423309e-11 6.24202706e-11 0.00000000e+00 0.00000000e+00 -1.48118235e-46] energy per atom = -4.75644864180685 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0