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: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== 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 15:38:10 -34.235402 1.264504 BFGS: 1 15:38:10 -34.337608 1.045652 BFGS: 2 15:38:10 -34.522386 0.450242 BFGS: 3 15:38:10 -34.571803 0.276019 BFGS: 4 15:38:10 -34.573252 0.258818 BFGS: 5 15:38:10 -34.577720 0.191979 BFGS: 6 15:38:10 -34.581770 0.119989 BFGS: 7 15:38:10 -34.585198 0.153672 BFGS: 8 15:38:10 -34.587335 0.170914 BFGS: 9 15:38:10 -34.589620 0.172323 BFGS: 10 15:38:10 -34.594083 0.162971 BFGS: 11 15:38:10 -34.600130 0.177293 BFGS: 12 15:38:10 -34.606289 0.180991 BFGS: 13 15:38:10 -34.612211 0.188026 BFGS: 14 15:38:10 -34.617474 0.189080 BFGS: 15 15:38:10 -34.621896 0.178626 BFGS: 16 15:38:10 -34.625534 0.160006 BFGS: 17 15:38:10 -34.628585 0.152279 BFGS: 18 15:38:10 -34.631197 0.159025 BFGS: 19 15:38:10 -34.633444 0.151177 BFGS: 20 15:38:10 -34.635314 0.127092 BFGS: 21 15:38:10 -34.636678 0.081888 BFGS: 22 15:38:10 -34.637144 0.034469 BFGS: 23 15:38:10 -34.637252 0.015711 BFGS: 24 15:38:10 -34.637332 0.016009 BFGS: 25 15:38:10 -34.637354 0.014558 BFGS: 26 15:38:10 -34.637368 0.009606 BFGS: 27 15:38:10 -34.637376 0.006623 BFGS: 28 15:38:10 -34.637386 0.007066 BFGS: 29 15:38:10 -34.637394 0.005438 BFGS: 30 15:38:10 -34.637399 0.002273 BFGS: 31 15:38:11 -34.637400 0.000638 BFGS: 32 15:38:11 -34.637400 0.000055 BFGS: 33 15:38:11 -34.637400 0.000006 BFGS: 34 15:38:11 -34.637400 0.000001 BFGS: 35 15:38:11 -34.637400 0.000000 BFGS: 36 15:38:11 -34.637400 0.000000 BFGS: 37 15:38:11 -34.637400 0.000000 Minimization converged after 37 steps. Maximum force component: 1.773521955187153e-09 eV/Angstrom Maximum stress component: 1.3682881193372243e-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 5.75746736e-33 2.53991261e-01] [0.00000000e+00 7.67662315e-33 7.46008739e-01] [5.00000000e-01 5.00000000e-01 3.73550647e-01] [5.00000000e-01 5.00000000e-01 6.26449353e-01] [0.00000000e+00 1.53532463e-32 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.27626290e-01] [5.00000000e-01 5.00000000e-01 8.72373710e-01]] cellpar = Cell([[3.211295226770521, -1.4192909307401946e-37, -1.8092519106249874e-33], [4.547608646620891e-36, 3.2112952267705213, -5.398081388200756e-17], [1.9765037373771863e-31, -1.8425446864557626e-16, 12.71537615195631]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.14973700e-41 2.00403792e-26 -1.38298320e-09] [ 2.47389188e-33 -2.00403792e-26 1.38298320e-09] [ 9.89556745e-33 -2.56995422e-26 1.77352196e-09] [ 4.94778368e-33 2.56995521e-26 -1.77352196e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.65546568e-42 -4.33995773e-27 2.99498535e-10] [-4.65546568e-42 4.33996020e-27 -2.99498535e-10]] stress = [1.36828812e-10 1.36828812e-10 1.17190945e-10 1.05214882e-25 2.64332524e-41 2.03054148e-56] energy per atom = -4.329674963928785 =============================================== ==== 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 15:38:13 -33.644980 1.948443 BFGS: 1 15:38:13 -33.822814 1.547894 BFGS: 2 15:38:13 -34.056741 0.885399 BFGS: 3 15:38:13 -34.185021 0.450369 BFGS: 4 15:38:13 -34.213089 0.263840 BFGS: 5 15:38:14 -34.217018 0.249375 BFGS: 6 15:38:14 -34.236874 0.217687 BFGS: 7 15:38:14 -34.242910 0.262692 BFGS: 8 15:38:14 -34.248170 0.293008 BFGS: 9 15:38:14 -34.253402 0.306630 BFGS: 10 15:38:14 -34.263531 0.314472 BFGS: 11 15:38:14 -34.272739 0.302267 BFGS: 12 15:38:14 -34.280839 0.270599 BFGS: 13 15:38:14 -34.287792 0.280455 BFGS: 14 15:38:14 -34.294207 0.287626 BFGS: 15 15:38:14 -34.300263 0.245963 BFGS: 16 15:38:14 -34.305662 0.182296 BFGS: 17 15:38:15 -34.309822 0.111434 BFGS: 18 15:38:15 -34.312191 0.042297 BFGS: 19 15:38:15 -34.312641 0.012445 BFGS: 20 15:38:15 -34.312658 0.010307 BFGS: 21 15:38:15 -34.312679 0.012628 BFGS: 22 15:38:15 -34.312708 0.012008 BFGS: 23 15:38:15 -34.312733 0.006683 BFGS: 24 15:38:15 -34.312743 0.001439 BFGS: 25 15:38:15 -34.312744 0.000642 BFGS: 26 15:38:15 -34.312745 0.000423 BFGS: 27 15:38:15 -34.312745 0.000141 BFGS: 28 15:38:15 -34.312745 0.000023 BFGS: 29 15:38:16 -34.312745 0.000003 BFGS: 30 15:38:16 -34.312745 0.000001 BFGS: 31 15:38:16 -34.312745 0.000000 BFGS: 32 15:38:16 -34.312745 0.000000 Minimization converged after 32 steps. Maximum force component: 9.25334343181505e-09 eV/Angstrom Maximum stress component: 1.0875675901469277e-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] [1.66261186e-34 0.00000000e+00 7.63125915e-01] [1.77906249e-35 0.00000000e+00 2.36874085e-01] [5.00000000e-01 5.00000000e-01 8.82324631e-01] [5.00000000e-01 5.00000000e-01 1.17675369e-01] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 6.36058224e-01] [5.00000000e-01 5.00000000e-01 3.63941776e-01]] cellpar = Cell([[3.259233071692409, -5.758133441633586e-36, -1.9383371166106662e-32], [-1.7677485194436964e-36, 3.2592330716924085, 2.1221203349552796e-17], [-1.1852924448787967e-31, 9.438159469678218e-17, 12.223331074055137]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.30045337e-41 1.03551544e-26 1.34109284e-09] [ 1.30045337e-41 -1.03551544e-26 -1.34109284e-09] [-2.37136844e-41 1.88825682e-26 2.44547425e-09] [ 2.37136844e-41 -1.88825682e-26 -2.44547425e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-8.97293708e-41 7.14490833e-26 9.25334343e-09] [ 8.97293708e-41 -7.14490632e-26 -9.25334343e-09]] stress = [-7.16735726e-11 -7.16735726e-11 1.08756759e-10 -6.75212113e-26 -1.55284096e-41 1.07769185e-56] energy per atom = -4.289093088783708 =============================================== 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