element(s): ['Cu', 'Pd'] AFLOW prototype label: A3B_tP28_99_4a3b7c_3a4b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16', 'z17', 'z18', 'z19', 'z20', 'z21'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.7346', '6.8826113', '0.42762471', '0.28539025', '0.14275575', '0.99865992', '0.85425445', '0.71049542', '0.56838314', '0.71015382', '0.56852204', '0.8539473', '0.99814282', '0.14221591', '0.28571418', '0.4277781', '0.78210762', '0.6392198', '0.49796739', '0.35670564', '0.21411737', '0.070511556', '0.92625171'] model name: MEAM_LAMMPS_JeongParkDo_2018_PdCu__MO_353393547686_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd'] representative atom coordinates = [[0. 0. 0.42762471] [0. 0. 0.28539025] [0. 0. 0.14275575] [0. 0. 0.99865992] [0.5 0.5 0.71015382] [0.5 0.5 0.56852204] [0.5 0.5 0.8539473 ] [0.5 0. 0.78210762] [0.5 0. 0.6392198 ] [0.5 0. 0.49796739] [0.5 0. 0.35670564] [0.5 0. 0.21411737] [0.5 0. 0.07051156] [0.5 0. 0.92625171] [0. 0. 0.85425445] [0. 0. 0.71049542] [0. 0. 0.56838314] [0.5 0.5 0.99814282] [0.5 0.5 0.14221591] [0.5 0.5 0.28571418] [0.5 0.5 0.4277781 ]] spacegroup = 99 cell = [[3.7346, 0, 0], [0, 3.7346, 0], [0, 0, 25.7038]] ========================================= Step Time Energy fmax BFGS: 0 16:35:18 -105.177671 0.684666 BFGS: 1 16:35:18 -105.198869 0.675043 BFGS: 2 16:35:18 -105.300422 0.624834 BFGS: 3 16:35:18 -105.391084 0.572981 BFGS: 4 16:35:18 -105.471060 0.519543 BFGS: 5 16:35:18 -105.540606 0.464581 BFGS: 6 16:35:18 -105.600043 0.408163 BFGS: 7 16:35:18 -105.649765 0.350365 BFGS: 8 16:35:19 -105.690261 0.291277 BFGS: 9 16:35:19 -105.722147 0.244759 BFGS: 10 16:35:19 -105.746223 0.265003 BFGS: 11 16:35:19 -105.763591 0.271521 BFGS: 12 16:35:19 -105.775964 0.256201 BFGS: 13 16:35:19 -105.785296 0.208383 BFGS: 14 16:35:19 -105.794510 0.126460 BFGS: 15 16:35:19 -105.802281 0.081425 BFGS: 16 16:35:19 -105.804453 0.084137 BFGS: 17 16:35:19 -105.804913 0.069376 BFGS: 18 16:35:19 -105.805228 0.049805 BFGS: 19 16:35:20 -105.805681 0.020663 BFGS: 20 16:35:20 -105.805969 0.023990 BFGS: 21 16:35:20 -105.806124 0.030038 BFGS: 22 16:35:20 -105.806259 0.034751 BFGS: 23 16:35:20 -105.806513 0.039711 BFGS: 24 16:35:20 -105.806924 0.041922 BFGS: 25 16:35:20 -105.807401 0.037310 BFGS: 26 16:35:20 -105.807731 0.028697 BFGS: 27 16:35:20 -105.807911 0.024875 BFGS: 28 16:35:20 -105.808072 0.017353 BFGS: 29 16:35:20 -105.808276 0.018630 BFGS: 30 16:35:21 -105.808449 0.016088 BFGS: 31 16:35:21 -105.808543 0.017204 BFGS: 32 16:35:21 -105.808600 0.019416 BFGS: 33 16:35:21 -105.808679 0.021993 BFGS: 34 16:35:21 -105.808807 0.023212 BFGS: 35 16:35:21 -105.808959 0.020972 BFGS: 36 16:35:21 -105.809077 0.022345 BFGS: 37 16:35:21 -105.809157 0.023417 BFGS: 38 16:35:21 -105.809249 0.021776 BFGS: 39 16:35:21 -105.809394 0.017183 BFGS: 40 16:35:22 -105.809576 0.016957 BFGS: 41 16:35:22 -105.809732 0.024661 BFGS: 42 16:35:22 -105.809840 0.025423 BFGS: 43 16:35:22 -105.809955 0.021502 BFGS: 44 16:35:22 -105.810131 0.016875 BFGS: 45 16:35:22 -105.810342 0.012383 BFGS: 46 16:35:22 -105.810480 0.009097 BFGS: 47 16:35:22 -105.810519 0.007746 BFGS: 48 16:35:22 -105.810528 0.006265 BFGS: 49 16:35:22 -105.810535 0.005445 BFGS: 50 16:35:23 -105.810544 0.003656 BFGS: 51 16:35:23 -105.810548 0.002015 BFGS: 52 16:35:23 -105.810549 0.002008 BFGS: 53 16:35:23 -105.810549 0.001717 BFGS: 54 16:35:23 -105.810550 0.001046 BFGS: 55 16:35:23 -105.810550 0.000532 BFGS: 56 16:35:23 -105.810550 0.000228 BFGS: 57 16:35:23 -105.810550 0.000178 BFGS: 58 16:35:23 -105.810550 0.000178 BFGS: 59 16:35:23 -105.810550 0.000139 BFGS: 60 16:35:24 -105.810550 0.000071 BFGS: 61 16:35:24 -105.810550 0.000061 BFGS: 62 16:35:24 -105.810550 0.000057 BFGS: 63 16:35:24 -105.810550 0.000047 BFGS: 64 16:35:24 -105.810550 0.000030 BFGS: 65 16:35:24 -105.810550 0.000024 BFGS: 66 16:35:24 -105.810550 0.000020 BFGS: 67 16:35:24 -105.810550 0.000020 BFGS: 68 16:35:24 -105.810550 0.000016 BFGS: 69 16:35:25 -105.810550 0.000008 BFGS: 70 16:35:25 -105.810550 0.000006 BFGS: 71 16:35:25 -105.810550 0.000005 BFGS: 72 16:35:25 -105.810550 0.000004 BFGS: 73 16:35:25 -105.810550 0.000003 BFGS: 74 16:35:25 -105.810550 0.000002 BFGS: 75 16:35:25 -105.810550 0.000001 BFGS: 76 16:35:25 -105.810550 0.000001 BFGS: 77 16:35:25 -105.810550 0.000001 BFGS: 78 16:35:26 -105.810550 0.000001 BFGS: 79 16:35:26 -105.810550 0.000002 BFGS: 80 16:35:26 -105.810550 0.000002 BFGS: 81 16:35:26 -105.810550 0.000002 BFGS: 82 16:35:26 -105.810550 0.000002 BFGS: 83 16:35:26 -105.810550 0.000001 BFGS: 84 16:35:26 -105.810550 0.000001 BFGS: 85 16:35:26 -105.810550 0.000001 BFGS: 86 16:35:26 -105.810550 0.000001 BFGS: 87 16:35:26 -105.810550 0.000000 BFGS: 88 16:35:27 -105.810550 0.000000 BFGS: 89 16:35:27 -105.810550 0.000000 BFGS: 90 16:35:27 -105.810550 0.000000 BFGS: 91 16:35:27 -105.810550 0.000000 BFGS: 92 16:35:27 -105.810550 0.000000 BFGS: 93 16:35:27 -105.810550 0.000000 BFGS: 94 16:35:27 -105.810550 0.000000 BFGS: 95 16:35:27 -105.810550 0.000000 BFGS: 96 16:35:27 -105.810550 0.000000 BFGS: 97 16:35:27 -105.810550 0.000000 BFGS: 98 16:35:28 -105.810550 0.000000 BFGS: 99 16:35:28 -105.810550 0.000000 BFGS: 100 16:35:28 -105.810550 0.000000 BFGS: 101 16:35:28 -105.810550 0.000000 BFGS: 102 16:35:28 -105.810550 0.000000 BFGS: 103 16:35:28 -105.810550 0.000000 BFGS: 104 16:35:28 -105.810550 0.000000 BFGS: 105 16:35:28 -105.810550 0.000000 BFGS: 106 16:35:28 -105.810550 0.000000 BFGS: 107 16:35:28 -105.810550 0.000000 BFGS: 108 16:35:28 -105.810550 0.000000 BFGS: 109 16:35:29 -105.810550 0.000000 BFGS: 110 16:35:29 -105.810550 0.000000 BFGS: 111 16:35:29 -105.810550 0.000000 BFGS: 112 16:35:29 -105.810550 0.000000 BFGS: 113 16:35:29 -105.810550 0.000000 BFGS: 114 16:35:29 -105.810550 0.000000 BFGS: 115 16:35:29 -105.810550 0.000000 BFGS: 116 16:35:29 -105.810550 0.000000 Minimization converged after 116 steps. Maximum force component: 9.778400784400678e-09 eV/Angstrom Maximum stress component: 1.7028100455321862e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd'] basis = [[1.55749383e-38 6.08901210e-32 4.25771123e-01] [0.00000000e+00 1.35311380e-32 2.83834651e-01] [1.33935614e-36 2.19880992e-32 1.41008204e-01] [0.00000000e+00 1.21780242e-31 9.99071733e-01] [5.00000000e-01 5.00000000e-01 7.12421428e-01] [5.00000000e-01 5.00000000e-01 5.70613515e-01] [5.00000000e-01 5.00000000e-01 8.54229341e-01] [5.00000000e-01 1.21780242e-31 7.83905370e-01] [0.00000000e+00 5.00000000e-01 7.83905370e-01] [5.00000000e-01 3.38278450e-32 6.40937486e-01] [0.00000000e+00 5.00000000e-01 6.40937486e-01] [5.00000000e-01 7.44212590e-32 4.98199775e-01] [3.28455569e-36 5.00000000e-01 4.98199775e-01] [5.00000000e-01 2.36794915e-32 3.55454075e-01] [1.90468093e-36 5.00000000e-01 3.55454075e-01] [5.00000000e-01 3.38278450e-33 2.12421428e-01] [3.02232053e-41 5.00000000e-01 2.12421428e-01] [5.00000000e-01 0.00000000e+00 6.93887809e-02] [0.00000000e+00 5.00000000e-01 6.93887809e-02] [5.00000000e-01 9.47179659e-32 9.26643081e-01] [0.00000000e+00 5.00000000e-01 9.26643081e-01] [8.11027965e-37 1.48842518e-31 8.56599185e-01] [0.00000000e+00 2.02967070e-32 7.12421428e-01] [9.40624621e-38 1.01483535e-31 5.68243671e-01] [5.00000000e-01 5.00000000e-01 9.96676069e-01] [5.00000000e-01 5.00000000e-01 1.40757356e-01] [5.00000000e-01 5.00000000e-01 2.84085500e-01] [5.00000000e-01 5.00000000e-01 4.28166787e-01]] cellpar = Cell([[3.6437294933115303, 1.459763931149728e-36, -3.742788079917471e-39], [-1.3610885203465467e-36, 3.643729493311529, 3.9630386865334094e-17], [3.7336166322768144e-38, 2.7092093782390087e-16, 25.380119948563916]]) forces = [[ 2.94285632e-48 2.13541649e-26 2.00047444e-09] [-1.43848019e-47 -1.04379883e-25 -9.77840078e-09] [-3.35220690e-48 -2.43244575e-26 -2.27873994e-09] [ 4.33565256e-50 3.14659565e-28 2.94725980e-11] [-4.91585349e-48 -3.56706811e-26 -3.34166476e-09] [-1.00275321e-47 -7.27623145e-26 -6.81644614e-09] [-7.28865486e-48 -5.28884295e-26 -4.95463120e-09] [ 6.08628650e-48 4.41637094e-26 4.13729358e-09] [ 6.08628650e-48 4.41636336e-26 4.13729358e-09] [ 8.43469974e-49 6.12035901e-27 5.73368164e-10] [ 8.43469974e-49 6.12038147e-27 5.73368164e-10] [-1.79649734e-31 -2.07090147e-26 -1.94004565e-09] [-2.85396079e-48 -2.07091719e-26 -1.94004565e-09] [ 6.46932385e-48 4.69430186e-26 4.39767205e-09] [ 6.46932385e-48 4.69431626e-26 4.39767205e-09] [-6.36940655e-48 -4.62180376e-26 -4.32975097e-09] [-6.36940655e-48 -4.62180657e-26 -4.32975097e-09] [ 1.04641498e-47 7.59306329e-26 7.11324709e-09] [ 1.04641498e-47 7.59305823e-26 7.11324709e-09] [-6.36911248e-48 -4.62159613e-26 -4.32955106e-09] [-6.36911248e-48 -4.62159444e-26 -4.32955106e-09] [-3.76581246e-49 -2.73250975e-27 -2.55989785e-10] [ 1.38809437e-47 1.00723705e-25 9.43589153e-09] [ 1.79649734e-31 -3.02507538e-26 -2.83391814e-09] [-3.06234847e-48 -2.22212367e-26 -2.08170199e-09] [ 4.35721062e-48 3.16169922e-26 2.96191438e-09] [ 8.01388257e-48 5.81507274e-26 5.44762146e-09] [ 1.79714657e-48 1.30404958e-26 1.22165182e-09]] stress = [-1.70281005e-11 -1.70281005e-11 -1.41477163e-11 -2.77417269e-26 -9.84708730e-49 -2.07542393e-63] energy per atom = -3.7789482238073577 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A3B_tP28_99_4a3b7c_3a4b, while relaxed is A3B_tP28_123_aeg2h3i_c2gh. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.