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_001 ==== 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 12:37:57 -74.081832 0.794958 BFGS: 1 12:37:57 -74.179423 0.743179 BFGS: 2 12:37:57 -74.564207 0.604648 BFGS: 3 12:37:57 -74.871641 0.659146 BFGS: 4 12:37:57 -75.102870 0.696245 BFGS: 5 12:37:58 -75.257597 0.716187 BFGS: 6 12:37:58 -75.341411 0.725120 BFGS: 7 12:37:58 -75.396204 0.718292 BFGS: 8 12:37:58 -75.448470 0.695718 BFGS: 9 12:37:58 -75.504061 0.658157 BFGS: 10 12:37:59 -75.560200 0.606321 BFGS: 11 12:37:59 -75.610808 0.541333 BFGS: 12 12:37:59 -75.649662 0.466542 BFGS: 13 12:37:59 -75.674119 0.426526 BFGS: 14 12:37:59 -75.714611 0.449512 BFGS: 15 12:37:59 -75.749993 0.466985 BFGS: 16 12:38:00 -75.783295 0.476065 BFGS: 17 12:38:00 -75.814888 0.480027 BFGS: 18 12:38:00 -75.844660 0.480286 BFGS: 19 12:38:00 -75.872505 0.477558 BFGS: 20 12:38:00 -75.898401 0.472261 BFGS: 21 12:38:01 -75.922378 0.464584 BFGS: 22 12:38:01 -75.944521 0.454596 BFGS: 23 12:38:01 -75.964909 0.442282 BFGS: 24 12:38:01 -75.983612 0.427528 BFGS: 25 12:38:01 -76.000198 0.404519 BFGS: 26 12:38:02 -76.015367 0.373045 BFGS: 27 12:38:02 -76.027373 0.336428 BFGS: 28 12:38:02 -76.037009 0.293795 BFGS: 29 12:38:02 -76.045722 0.268419 BFGS: 30 12:38:02 -76.055419 0.257857 BFGS: 31 12:38:03 -76.066557 0.210265 BFGS: 32 12:38:03 -76.076349 0.144716 BFGS: 33 12:38:03 -76.082351 0.122783 BFGS: 34 12:38:03 -76.086250 0.083825 BFGS: 35 12:38:03 -76.089549 0.072787 BFGS: 36 12:38:04 -76.091619 0.081252 BFGS: 37 12:38:04 -76.092576 0.089169 BFGS: 38 12:38:04 -76.093149 0.094004 BFGS: 39 12:38:04 -76.093982 0.097766 BFGS: 40 12:38:04 -76.095254 0.097969 BFGS: 41 12:38:05 -76.096568 0.090973 BFGS: 42 12:38:05 -76.097491 0.079340 BFGS: 43 12:38:05 -76.098157 0.067318 BFGS: 44 12:38:05 -76.098973 0.052140 BFGS: 45 12:38:05 -76.100219 0.032023 BFGS: 46 12:38:06 -76.101473 0.027189 BFGS: 47 12:38:06 -76.102108 0.022367 BFGS: 48 12:38:06 -76.102276 0.023955 BFGS: 49 12:38:06 -76.102364 0.022597 BFGS: 50 12:38:06 -76.102534 0.018405 BFGS: 51 12:38:07 -76.102772 0.012433 BFGS: 52 12:38:07 -76.102982 0.009262 BFGS: 53 12:38:07 -76.103062 0.008040 BFGS: 54 12:38:07 -76.103079 0.007494 BFGS: 55 12:38:07 -76.103089 0.007661 BFGS: 56 12:38:08 -76.103108 0.007082 BFGS: 57 12:38:08 -76.103137 0.006813 BFGS: 58 12:38:08 -76.103165 0.004492 BFGS: 59 12:38:08 -76.103176 0.001377 BFGS: 60 12:38:09 -76.103178 0.000486 BFGS: 61 12:38:09 -76.103178 0.000299 BFGS: 62 12:38:09 -76.103178 0.000297 BFGS: 63 12:38:09 -76.103178 0.000306 BFGS: 64 12:38:09 -76.103178 0.000266 BFGS: 65 12:38:10 -76.103178 0.000158 BFGS: 66 12:38:10 -76.103178 0.000050 BFGS: 67 12:38:10 -76.103178 0.000013 BFGS: 68 12:38:10 -76.103178 0.000002 BFGS: 69 12:38:11 -76.103178 0.000000 BFGS: 70 12:38:11 -76.103178 0.000000 BFGS: 71 12:38:11 -76.103178 0.000000 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