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 15:39:53 -34.235402 1.264504 BFGS: 1 15:39:53 -34.337608 1.045652 BFGS: 2 15:39:53 -34.522386 0.450242 BFGS: 3 15:39:53 -34.571803 0.276019 BFGS: 4 15:39:53 -34.573252 0.258818 BFGS: 5 15:39:53 -34.577720 0.191979 BFGS: 6 15:39:53 -34.581770 0.119989 BFGS: 7 15:39:53 -34.585198 0.153672 BFGS: 8 15:39:54 -34.587335 0.170914 BFGS: 9 15:39:54 -34.589620 0.172323 BFGS: 10 15:39:54 -34.594083 0.162971 BFGS: 11 15:39:54 -34.600130 0.177293 BFGS: 12 15:39:54 -34.606289 0.180991 BFGS: 13 15:39:54 -34.612211 0.188026 BFGS: 14 15:39:54 -34.617474 0.189080 BFGS: 15 15:39:54 -34.621896 0.178626 BFGS: 16 15:39:54 -34.625534 0.160006 BFGS: 17 15:39:54 -34.628585 0.152279 BFGS: 18 15:39:54 -34.631197 0.159025 BFGS: 19 15:39:54 -34.633444 0.151177 BFGS: 20 15:39:54 -34.635314 0.127092 BFGS: 21 15:39:54 -34.636678 0.081888 BFGS: 22 15:39:54 -34.637144 0.034469 BFGS: 23 15:39:54 -34.637252 0.015711 BFGS: 24 15:39:54 -34.637332 0.016009 BFGS: 25 15:39:54 -34.637354 0.014558 BFGS: 26 15:39:54 -34.637368 0.009606 BFGS: 27 15:39:55 -34.637376 0.006623 BFGS: 28 15:39:55 -34.637386 0.007066 BFGS: 29 15:39:55 -34.637394 0.005438 BFGS: 30 15:39:55 -34.637399 0.002273 BFGS: 31 15:39:55 -34.637400 0.000638 BFGS: 32 15:39:55 -34.637400 0.000055 BFGS: 33 15:39:55 -34.637400 0.000006 BFGS: 34 15:39:55 -34.637400 0.000001 BFGS: 35 15:39:55 -34.637400 0.000000 BFGS: 36 15:39:55 -34.637400 0.000000 BFGS: 37 15:39:55 -34.637400 0.000000 Minimization converged after 37 steps. Maximum force component: 1.7735197620648246e-09 eV/Angstrom Maximum stress component: 1.3682833285698796e-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] [4.42575081e-34 0.00000000e+00 2.53991261e-01] [0.00000000e+00 0.00000000e+00 7.46008739e-01] [5.00000000e-01 5.00000000e-01 3.73550647e-01] [5.00000000e-01 5.00000000e-01 6.26449353e-01] [4.26138189e-49 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.27626290e-01] [5.00000000e-01 5.00000000e-01 8.72373710e-01]] cellpar = Cell([[3.211295226770522, -1.15259491840008e-36, -1.0329303255414634e-31], [4.995946490044881e-37, 3.2112952267705226, 8.871639512062037e-17], [1.7350288274365106e-32, 3.4034587873129374e-16, 12.715376151956292]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.97911348e-32 -3.70174720e-26 -1.38297864e-09] [ 1.88709149e-42 3.70174918e-26 1.38297864e-09] [-5.93734045e-32 4.74708441e-26 1.77351976e-09] [ 3.95822697e-32 -4.74708639e-26 -1.77351976e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.08674544e-43 8.01662167e-27 2.99502260e-10] [-4.08674544e-43 -8.01662167e-27 -2.99502260e-10]] stress = [ 1.36828333e-10 1.36828333e-10 1.17190403e-10 -7.48304854e-26 9.05591358e-34 -4.90512212e-49] energy per atom = -4.329674963928784 =============================================== ==== 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 15:39:59 -33.644980 1.948443 BFGS: 1 15:40:00 -33.822814 1.547894 BFGS: 2 15:40:00 -34.056741 0.885399 BFGS: 3 15:40:00 -34.185021 0.450369 BFGS: 4 15:40:00 -34.213089 0.263840 BFGS: 5 15:40:01 -34.217018 0.249375 BFGS: 6 15:40:01 -34.236874 0.217687 BFGS: 7 15:40:01 -34.242910 0.262692 BFGS: 8 15:40:01 -34.248170 0.293008 BFGS: 9 15:40:01 -34.253402 0.306630 BFGS: 10 15:40:01 -34.263531 0.314472 BFGS: 11 15:40:02 -34.272739 0.302267 BFGS: 12 15:40:02 -34.280839 0.270599 BFGS: 13 15:40:02 -34.287792 0.280455 BFGS: 14 15:40:02 -34.294207 0.287626 BFGS: 15 15:40:02 -34.300263 0.245963 BFGS: 16 15:40:02 -34.305662 0.182296 BFGS: 17 15:40:02 -34.309822 0.111434 BFGS: 18 15:40:02 -34.312191 0.042297 BFGS: 19 15:40:02 -34.312641 0.012445 BFGS: 20 15:40:03 -34.312658 0.010307 BFGS: 21 15:40:03 -34.312679 0.012628 BFGS: 22 15:40:03 -34.312708 0.012008 BFGS: 23 15:40:03 -34.312733 0.006683 BFGS: 24 15:40:03 -34.312743 0.001439 BFGS: 25 15:40:03 -34.312744 0.000642 BFGS: 26 15:40:03 -34.312745 0.000423 BFGS: 27 15:40:03 -34.312745 0.000141 BFGS: 28 15:40:03 -34.312745 0.000023 BFGS: 29 15:40:03 -34.312745 0.000003 BFGS: 30 15:40:03 -34.312745 0.000001 BFGS: 31 15:40:03 -34.312745 0.000000 BFGS: 32 15:40:03 -34.312745 0.000000 Minimization converged after 32 steps. Maximum force component: 9.253337507958864e-09 eV/Angstrom Maximum stress component: 1.0875733702623882e-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] [1.18862407e-34 0.00000000e+00 7.63125915e-01] [1.01736832e-34 0.00000000e+00 2.36874085e-01] [5.00000000e-01 5.00000000e-01 8.82324631e-01] [5.00000000e-01 5.00000000e-01 1.17675369e-01] [3.35896329e-48 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([[3.25923307169241, -4.126863722182034e-36, -7.15350036535137e-32], [-3.03608864926487e-36, 3.259233071692412, 8.978034065930892e-17], [-5.302762469363829e-32, 3.003644449640721e-16, 12.22333107405513]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.81795370e-42 3.29546630e-26 1.34108919e-09] [ 5.81795370e-42 -3.29546630e-26 -1.34108919e-09] [-1.00432873e-32 6.00924009e-26 2.44546025e-09] [ 1.00432873e-32 -6.00924009e-26 -2.44546025e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.00432873e-32 2.27382664e-25 9.25333751e-09] [-7.53246544e-33 -2.27382664e-25 -9.25333751e-09]] stress = [-7.16728018e-11 -7.16728018e-11 1.08757337e-10 1.64943536e-25 -6.94713328e-42 -1.00278743e-56] energy per atom = -4.289093088783709 =============================================== 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