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_002 ==== 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 15:35:31 -105.177671 0.684666 BFGS: 1 15:35:31 -105.198869 0.675043 BFGS: 2 15:35:31 -105.300422 0.624834 BFGS: 3 15:35:31 -105.391084 0.572981 BFGS: 4 15:35:31 -105.471060 0.519543 BFGS: 5 15:35:31 -105.540606 0.464581 BFGS: 6 15:35:31 -105.600043 0.408163 BFGS: 7 15:35:31 -105.649765 0.350365 BFGS: 8 15:35:31 -105.690261 0.291277 BFGS: 9 15:35:31 -105.722147 0.244759 BFGS: 10 15:35:31 -105.746223 0.265003 BFGS: 11 15:35:31 -105.763591 0.271521 BFGS: 12 15:35:31 -105.775964 0.256201 BFGS: 13 15:35:31 -105.785296 0.208383 BFGS: 14 15:35:31 -105.794510 0.126460 BFGS: 15 15:35:31 -105.802281 0.081425 BFGS: 16 15:35:31 -105.804453 0.084137 BFGS: 17 15:35:31 -105.804913 0.069376 BFGS: 18 15:35:31 -105.805228 0.049805 BFGS: 19 15:35:31 -105.805681 0.020663 BFGS: 20 15:35:31 -105.805969 0.023990 BFGS: 21 15:35:31 -105.806124 0.030038 BFGS: 22 15:35:31 -105.806259 0.034751 BFGS: 23 15:35:31 -105.806513 0.039711 BFGS: 24 15:35:31 -105.806924 0.041922 BFGS: 25 15:35:31 -105.807401 0.037310 BFGS: 26 15:35:31 -105.807731 0.028697 BFGS: 27 15:35:31 -105.807911 0.024875 BFGS: 28 15:35:32 -105.808072 0.017353 BFGS: 29 15:35:32 -105.808276 0.018630 BFGS: 30 15:35:32 -105.808449 0.016088 BFGS: 31 15:35:32 -105.808543 0.017204 BFGS: 32 15:35:32 -105.808600 0.019416 BFGS: 33 15:35:32 -105.808679 0.021993 BFGS: 34 15:35:32 -105.808807 0.023212 BFGS: 35 15:35:32 -105.808959 0.020972 BFGS: 36 15:35:32 -105.809077 0.022345 BFGS: 37 15:35:32 -105.809157 0.023417 BFGS: 38 15:35:32 -105.809249 0.021776 BFGS: 39 15:35:32 -105.809394 0.017183 BFGS: 40 15:35:32 -105.809576 0.016957 BFGS: 41 15:35:32 -105.809732 0.024661 BFGS: 42 15:35:32 -105.809840 0.025423 BFGS: 43 15:35:32 -105.809955 0.021502 BFGS: 44 15:35:32 -105.810131 0.016875 BFGS: 45 15:35:32 -105.810342 0.012383 BFGS: 46 15:35:32 -105.810480 0.009097 BFGS: 47 15:35:32 -105.810519 0.007746 BFGS: 48 15:35:32 -105.810528 0.006265 BFGS: 49 15:35:32 -105.810535 0.005445 BFGS: 50 15:35:32 -105.810544 0.003656 BFGS: 51 15:35:32 -105.810548 0.002015 BFGS: 52 15:35:32 -105.810549 0.002008 BFGS: 53 15:35:32 -105.810549 0.001717 BFGS: 54 15:35:32 -105.810550 0.001046 BFGS: 55 15:35:32 -105.810550 0.000532 BFGS: 56 15:35:32 -105.810550 0.000228 BFGS: 57 15:35:32 -105.810550 0.000178 BFGS: 58 15:35:32 -105.810550 0.000178 BFGS: 59 15:35:32 -105.810550 0.000139 BFGS: 60 15:35:32 -105.810550 0.000071 BFGS: 61 15:35:32 -105.810550 0.000061 BFGS: 62 15:35:32 -105.810550 0.000057 BFGS: 63 15:35:32 -105.810550 0.000047 BFGS: 64 15:35:32 -105.810550 0.000030 BFGS: 65 15:35:32 -105.810550 0.000024 BFGS: 66 15:35:32 -105.810550 0.000020 BFGS: 67 15:35:32 -105.810550 0.000020 BFGS: 68 15:35:32 -105.810550 0.000016 BFGS: 69 15:35:32 -105.810550 0.000008 BFGS: 70 15:35:32 -105.810550 0.000006 BFGS: 71 15:35:32 -105.810550 0.000005 BFGS: 72 15:35:32 -105.810550 0.000004 BFGS: 73 15:35:32 -105.810550 0.000003 BFGS: 74 15:35:32 -105.810550 0.000002 BFGS: 75 15:35:32 -105.810550 0.000001 BFGS: 76 15:35:32 -105.810550 0.000001 BFGS: 77 15:35:32 -105.810550 0.000001 BFGS: 78 15:35:32 -105.810550 0.000001 BFGS: 79 15:35:32 -105.810550 0.000002 BFGS: 80 15:35:32 -105.810550 0.000002 BFGS: 81 15:35:32 -105.810550 0.000002 BFGS: 82 15:35:32 -105.810550 0.000002 BFGS: 83 15:35:33 -105.810550 0.000001 BFGS: 84 15:35:33 -105.810550 0.000001 BFGS: 85 15:35:33 -105.810550 0.000001 BFGS: 86 15:35:33 -105.810550 0.000001 BFGS: 87 15:35:33 -105.810550 0.000000 BFGS: 88 15:35:33 -105.810550 0.000000 BFGS: 89 15:35:33 -105.810550 0.000000 BFGS: 90 15:35:33 -105.810550 0.000000 BFGS: 91 15:35:33 -105.810550 0.000000 BFGS: 92 15:35:33 -105.810550 0.000000 BFGS: 93 15:35:33 -105.810550 0.000000 BFGS: 94 15:35:33 -105.810550 0.000000 BFGS: 95 15:35:33 -105.810550 0.000000 BFGS: 96 15:35:33 -105.810550 0.000000 BFGS: 97 15:35:33 -105.810550 0.000000 BFGS: 98 15:35:33 -105.810550 0.000000 BFGS: 99 15:35:33 -105.810550 0.000000 BFGS: 100 15:35:33 -105.810550 0.000000 BFGS: 101 15:35:33 -105.810550 0.000000 BFGS: 102 15:35:33 -105.810550 0.000000 BFGS: 103 15:35:33 -105.810550 0.000000 BFGS: 104 15:35:33 -105.810550 0.000000 BFGS: 105 15:35:33 -105.810550 0.000000 BFGS: 106 15:35:33 -105.810550 0.000000 BFGS: 107 15:35:33 -105.810550 0.000000 BFGS: 108 15:35:34 -105.810550 0.000000 BFGS: 109 15:35:34 -105.810550 0.000000 BFGS: 110 15:35:34 -105.810550 0.000000 BFGS: 111 15:35:34 -105.810550 0.000000 BFGS: 112 15:35:34 -105.810550 0.000000 BFGS: 113 15:35:34 -105.810550 0.000000 BFGS: 114 15:35:34 -105.810550 0.000000 BFGS: 115 15:35:34 -105.810550 0.000000 BFGS: 116 15:35:34 -105.810550 0.000000 Minimization converged after 116 steps. Maximum force component: 9.77837056009671e-09 eV/Angstrom Maximum stress component: 1.7028225656351416e-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 = [[0.00000000e+00 0.00000000e+00 4.25771123e-01] [5.29290643e-35 1.18397457e-32 2.83834651e-01] [0.00000000e+00 0.00000000e+00 1.41008204e-01] [2.69049305e-40 0.00000000e+00 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 0.00000000e+00 7.83905370e-01] [3.71419445e-36 5.00000000e-01 7.83905370e-01] [5.00000000e-01 0.00000000e+00 6.40937486e-01] [1.09328580e-36 5.00000000e-01 6.40937486e-01] [5.00000000e-01 0.00000000e+00 4.98199775e-01] [5.87729239e-39 5.00000000e-01 4.98199775e-01] [5.00000000e-01 0.00000000e+00 3.55454075e-01] [2.63315344e-36 5.00000000e-01 3.55454075e-01] [5.00000000e-01 0.00000000e+00 2.12421428e-01] [0.00000000e+00 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 2.70622760e-32 9.26643081e-01] [0.00000000e+00 5.00000000e-01 9.26643081e-01] [7.36836364e-40 0.00000000e+00 8.56599185e-01] [6.01859995e-36 0.00000000e+00 7.12421428e-01] [6.15960475e-36 0.00000000e+00 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([[3.6437294933115294, 5.680586979191794e-37, -1.8378394654813878e-39], [-2.4037001691857413e-37, 3.6437294933115285, 2.1470607907496456e-17], [1.833335964811041e-38, 1.4589116041209207e-16, 25.380119948563923]]) forces = [[-2.24562168e-32 1.14990358e-26 2.00044271e-09] [-8.42108129e-32 -5.62084746e-26 -9.77837056e-09] [ 2.24562168e-32 -1.30987796e-26 -2.27874393e-09] [ 2.12632964e-50 1.69386334e-28 2.94362312e-11] [ 6.73686503e-32 -1.92087477e-26 -3.34167142e-09] [ 8.98248671e-32 -3.91827227e-26 -6.81646646e-09] [-8.98248671e-32 -2.84805569e-26 -4.95465214e-09] [ 7.85967587e-32 2.37822216e-26 4.13730095e-09] [ 2.98858424e-48 2.37822216e-26 4.13730095e-09] [-6.73686503e-32 3.29598780e-27 5.73390228e-10] [-4.49124335e-32 3.29598780e-27 5.73390228e-10] [-4.49124335e-32 -1.11516603e-26 -1.94001114e-09] [-2.24562168e-32 -1.11516603e-26 -1.94001114e-09] [ 8.98248671e-32 2.52787428e-26 4.39764495e-09] [-7.85967587e-32 2.52787428e-26 4.39764495e-09] [-7.85967587e-32 -2.48882995e-26 -4.32972104e-09] [-3.36843252e-32 -2.48882995e-26 -4.32972104e-09] [ 6.73686503e-32 4.08887222e-26 7.11322133e-09] [-4.49124335e-32 4.08885425e-26 7.11322133e-09] [ 6.17545961e-32 -2.48870270e-26 -4.32949966e-09] [-3.12741920e-48 -2.48870270e-26 -4.32949966e-09] [-4.49124335e-32 -1.47161897e-27 -2.56011851e-10] [ 3.36843252e-32 5.42395643e-26 9.43584685e-09] [ 6.73686503e-32 -1.62901410e-26 -2.83393272e-09] [-1.50370558e-48 -1.19660202e-26 -2.08168218e-09] [-4.49124335e-32 1.70256804e-26 2.96189165e-09] [ 3.93508686e-48 3.13141944e-26 5.44760908e-09] [-6.73686503e-32 7.02236363e-27 1.22165339e-09]] stress = [-1.70282257e-11 -1.70282257e-11 -1.41476584e-11 -9.77235366e-27 -4.83524202e-49 -5.80781798e-65] energy per atom = -3.7789482238073595 =============================================== 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.