element(s): ['Fe', 'Si'] AFLOW prototype label: AB2_oC48_64_df_2g Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.8779', '0.78117819', '0.78998573', '0.21624666', '0.19293808', '0.81591147', '0.12823921', '0.72690822', '0.94929435', '0.87298184', '0.45617005', '0.77278118'] model name: MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Si', 'Si'] representative atom coordinates = [[0.21624666 0. 0. ] [0. 0.19293808 0.81591147] [0.62823921 0.22690822 0.94929435] [0.37298184 0.95617005 0.77278118]] spacegroup = 64 cell = [[9.8779, 0, 0], [0, 7.7164, 0], [0, 0, 7.8034]] ========================================= Step Time Energy fmax BFGS: 0 13:33:24 -187.289875 5.9212 BFGS: 1 13:33:24 -188.416890 5.8189 BFGS: 2 13:33:24 -189.341036 5.7273 BFGS: 3 13:33:24 -190.189800 5.6402 BFGS: 4 13:33:24 -191.000969 5.5563 BFGS: 5 13:33:24 -191.790495 5.4751 BFGS: 6 13:33:24 -192.566671 5.3967 BFGS: 7 13:33:24 -193.334573 5.3214 BFGS: 8 13:33:24 -194.097718 5.2490 BFGS: 9 13:33:24 -194.858725 5.1797 BFGS: 10 13:33:24 -195.619552 5.1131 BFGS: 11 13:33:25 -196.381523 5.0489 BFGS: 12 13:33:25 -197.145326 4.9867 BFGS: 13 13:33:25 -197.911046 4.9259 BFGS: 14 13:33:25 -198.678286 4.8659 BFGS: 15 13:33:25 -199.446269 4.8061 BFGS: 16 13:33:25 -200.213904 4.7462 BFGS: 17 13:33:25 -200.979798 4.6857 BFGS: 18 13:33:25 -201.742282 4.6243 BFGS: 19 13:33:25 -202.499470 4.5619 BFGS: 20 13:33:25 -203.249336 4.4982 BFGS: 21 13:33:25 -203.989802 4.4332 BFGS: 22 13:33:25 -204.718842 4.3668 BFGS: 23 13:33:25 -205.434567 4.2992 BFGS: 24 13:33:25 -206.135302 4.2305 BFGS: 25 13:33:25 -206.819637 4.1608 BFGS: 26 13:33:25 -207.486458 4.0904 BFGS: 27 13:33:25 -208.134951 4.0194 BFGS: 28 13:33:25 -208.764589 3.9481 BFGS: 29 13:33:25 -209.375021 3.8765 BFGS: 30 13:33:25 -209.966168 3.8052 BFGS: 31 13:33:25 -210.538375 3.7342 BFGS: 32 13:33:25 -211.092021 3.6637 BFGS: 33 13:33:25 -211.627483 3.5936 BFGS: 34 13:33:25 -212.145073 3.5237 BFGS: 35 13:33:25 -212.645102 3.4542 BFGS: 36 13:33:25 -213.127876 3.3851 BFGS: 37 13:33:25 -213.593702 3.3163 BFGS: 38 13:33:25 -214.042890 3.2479 BFGS: 39 13:33:25 -214.475754 3.1798 BFGS: 40 13:33:25 -214.892617 3.1122 BFGS: 41 13:33:25 -215.293814 3.0450 BFGS: 42 13:33:25 -215.679686 2.9782 BFGS: 43 13:33:25 -216.050589 2.9119 BFGS: 44 13:33:25 -216.406887 2.8462 BFGS: 45 13:33:25 -216.748957 2.7810 BFGS: 46 13:33:25 -217.077182 2.7164 BFGS: 47 13:33:25 -217.391955 2.6525 BFGS: 48 13:33:25 -217.693674 2.5892 BFGS: 49 13:33:25 -217.982740 2.5266 BFGS: 50 13:33:25 -218.259558 2.4648 BFGS: 51 13:33:25 -218.524530 2.4037 BFGS: 52 13:33:25 -218.778056 2.3433 BFGS: 53 13:33:25 -219.020536 2.2838 BFGS: 54 13:33:25 -219.252362 2.2251 BFGS: 55 13:33:25 -219.473921 2.1672 BFGS: 56 13:33:26 -219.685592 2.1101 BFGS: 57 13:33:26 -219.887746 2.0539 BFGS: 58 13:33:26 -220.080745 1.9985 BFGS: 59 13:33:26 -220.264941 1.9440 BFGS: 60 13:33:26 -220.440675 1.8903 BFGS: 61 13:33:26 -220.608279 1.8375 BFGS: 62 13:33:26 -220.768072 1.7855 BFGS: 63 13:33:26 -220.920363 1.7343 BFGS: 64 13:33:26 -221.065448 1.6840 BFGS: 65 13:33:26 -221.203615 1.6345 BFGS: 66 13:33:26 -221.335137 1.5858 BFGS: 67 13:33:26 -221.460279 1.5379 BFGS: 68 13:33:26 -221.579295 1.4908 BFGS: 69 13:33:26 -221.692426 1.4444 BFGS: 70 13:33:26 -221.799907 1.3988 BFGS: 71 13:33:26 -221.901959 1.3540 BFGS: 72 13:33:26 -221.998797 1.3098 BFGS: 73 13:33:26 -222.090624 1.2664 BFGS: 74 13:33:26 -222.177636 1.2237 BFGS: 75 13:33:26 -222.260020 1.1817 BFGS: 76 13:33:26 -222.337955 1.1403 BFGS: 77 13:33:26 -222.411613 1.0996 BFGS: 78 13:33:26 -222.481158 1.0595 BFGS: 79 13:33:26 -222.546747 1.0201 BFGS: 80 13:33:26 -222.608533 0.9812 BFGS: 81 13:33:26 -222.666659 0.9430 BFGS: 82 13:33:26 -222.721266 0.9053 BFGS: 83 13:33:26 -222.772488 0.8682 BFGS: 84 13:33:26 -222.820454 0.8317 BFGS: 85 13:33:26 -222.865291 0.7957 BFGS: 86 13:33:26 -222.907121 0.7603 BFGS: 87 13:33:26 -222.946060 0.7253 BFGS: 88 13:33:26 -222.982227 0.6909 BFGS: 89 13:33:26 -223.015733 0.6570 BFGS: 90 13:33:26 -223.046692 0.6236 BFGS: 91 13:33:26 -223.075216 0.5906 BFGS: 92 13:33:26 -223.101415 0.5582 BFGS: 93 13:33:26 -223.125404 0.5262 BFGS: 94 13:33:26 -223.147297 0.4947 BFGS: 95 13:33:26 -223.167215 0.4637 BFGS: 96 13:33:27 -223.185283 0.4331 BFGS: 97 13:33:27 -223.201635 0.4030 BFGS: 98 13:33:27 -223.216416 0.3734 BFGS: 99 13:33:27 -223.229786 0.3443 BFGS: 100 13:33:27 -223.241925 0.3157 BFGS: 101 13:33:27 -223.253036 0.2876 BFGS: 102 13:33:27 -223.263355 0.2601 BFGS: 103 13:33:27 -223.273151 0.2331 BFGS: 104 13:33:27 -223.282729 0.2068 BFGS: 105 13:33:27 -223.292428 0.1813 BFGS: 106 13:33:27 -223.302609 0.1676 BFGS: 107 13:33:27 -223.313642 0.1687 BFGS: 108 13:33:27 -223.325890 0.1801 BFGS: 109 13:33:27 -223.339699 0.1898 BFGS: 110 13:33:27 -223.355391 0.1978 BFGS: 111 13:33:27 -223.373255 0.2035 BFGS: 112 13:33:27 -223.393534 0.2068 BFGS: 113 13:33:27 -223.416396 0.2069 BFGS: 114 13:33:28 -223.441871 0.2033 BFGS: 115 13:33:28 -223.469731 0.1947 BFGS: 116 13:33:28 -223.495865 0.1817 BFGS: 117 13:33:28 -223.517817 0.1652 BFGS: 118 13:33:28 -223.535719 0.1457 BFGS: 119 13:33:28 -223.549589 0.1414 BFGS: 120 13:33:28 -223.559569 0.1500 BFGS: 121 13:33:28 -223.566301 0.1437 BFGS: 122 13:33:28 -223.571641 0.1209 BFGS: 123 13:33:28 -223.578591 0.0883 BFGS: 124 13:33:28 -223.584681 0.0995 BFGS: 125 13:33:28 -223.588406 0.0966 BFGS: 126 13:33:29 -223.592317 0.0798 BFGS: 127 13:33:29 -223.596416 0.0572 BFGS: 128 13:33:29 -223.599166 0.0654 BFGS: 129 13:33:29 -223.601025 0.0715 BFGS: 130 13:33:29 -223.602023 0.0750 BFGS: 131 13:33:29 -223.602507 0.0747 BFGS: 132 13:33:29 -223.603966 0.0712 BFGS: 133 13:33:29 -223.605233 0.0661 BFGS: 134 13:33:29 -223.606286 0.0602 BFGS: 135 13:33:29 -223.606779 0.0572 BFGS: 136 13:33:30 -223.607168 0.0552 BFGS: 137 13:33:30 -223.607625 0.0527 BFGS: 138 13:33:30 -223.608158 0.0497 BFGS: 139 13:33:30 -223.608639 0.0472 BFGS: 140 13:33:30 -223.609046 0.0459 BFGS: 141 13:33:30 -223.609466 0.0456 BFGS: 142 13:33:30 -223.609987 0.0457 BFGS: 143 13:33:30 -223.610634 0.0452 BFGS: 144 13:33:30 -223.611438 0.0429 BFGS: 145 13:33:30 -223.612503 0.0407 BFGS: 146 13:33:30 -223.613984 0.0440 BFGS: 147 13:33:30 -223.615823 0.0446 BFGS: 148 13:33:30 -223.617411 0.0448 BFGS: 149 13:33:30 -223.618225 0.0244 BFGS: 150 13:33:30 -223.618463 0.0115 BFGS: 151 13:33:30 -223.618521 0.0082 BFGS: 152 13:33:30 -223.618550 0.0065 BFGS: 153 13:33:30 -223.618581 0.0068 BFGS: 154 13:33:30 -223.618616 0.0068 BFGS: 155 13:33:30 -223.618661 0.0064 BFGS: 156 13:33:30 -223.618706 0.0057 BFGS: 157 13:33:31 -223.618738 0.0053 BFGS: 158 13:33:31 -223.618755 0.0034 BFGS: 159 13:33:31 -223.618762 0.0017 BFGS: 160 13:33:31 -223.618766 0.0017 BFGS: 161 13:33:31 -223.618767 0.0014 BFGS: 162 13:33:31 -223.618767 0.0014 BFGS: 163 13:33:31 -223.618768 0.0014 BFGS: 164 13:33:31 -223.618768 0.0014 BFGS: 165 13:33:31 -223.618768 0.0014 BFGS: 166 13:33:31 -223.618768 0.0014 BFGS: 167 13:33:31 -223.618768 0.0015 BFGS: 168 13:33:31 -223.618770 0.0015 BFGS: 169 13:33:31 -223.618772 0.0014 BFGS: 170 13:33:31 -223.618777 0.0014 BFGS: 171 13:33:31 -223.618781 0.0010 BFGS: 172 13:33:31 -223.618783 0.0004 BFGS: 173 13:33:31 -223.618784 0.0000 BFGS: 174 13:33:31 -223.618784 0.0000 BFGS: 175 13:33:31 -223.618784 0.0000 BFGS: 176 13:33:31 -223.618784 0.0000 BFGS: 177 13:33:31 -223.618784 0.0000 BFGS: 178 13:33:32 -223.618784 0.0000 Minimization converged after 178 steps. Maximum force component: 5.881366106044902e-09 eV/Angstrom Maximum stress component: 1.3985419294886878e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 8.89559100e-33 0.00000000e+00] [7.50000000e-01 5.00000000e-01 5.00000000e-01] [7.50000000e-01 5.00000000e-01 0.00000000e+00] [2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 0.00000000e+00 0.00000000e+00] [2.50000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 5.00000000e-01 0.00000000e+00] [7.50000000e-01 3.85440190e-33 5.00000000e-01] [8.99157128e-17 2.50000000e-01 8.00303250e-01] [8.99157128e-17 2.50000000e-01 3.00303250e-01] [8.99157128e-17 7.50000000e-01 6.99696750e-01] [8.99157128e-17 7.50000000e-01 1.99696750e-01] [5.00000000e-01 7.50000000e-01 8.00303250e-01] [5.00000000e-01 7.50000000e-01 3.00303250e-01] [5.00000000e-01 2.50000000e-01 6.99696750e-01] [5.00000000e-01 2.50000000e-01 1.99696750e-01] [6.25275847e-01 2.50000000e-01 9.66122080e-01] [3.74724153e-01 2.50000000e-01 4.66122080e-01] [3.74724153e-01 7.50000000e-01 5.33877920e-01] [6.25275847e-01 7.50000000e-01 3.38779200e-02] [1.25275847e-01 7.50000000e-01 9.66122080e-01] [8.74724153e-01 7.50000000e-01 4.66122080e-01] [8.74724153e-01 2.50000000e-01 5.33877920e-01] [1.25275847e-01 2.50000000e-01 3.38779200e-02] [3.74724153e-01 7.50000000e-01 3.38779200e-02] [6.25275847e-01 7.50000000e-01 5.33877920e-01] [6.25275847e-01 2.50000000e-01 4.66122080e-01] [3.74724153e-01 2.50000000e-01 9.66122080e-01] [8.74724153e-01 2.50000000e-01 3.38779200e-02] [1.25275847e-01 2.50000000e-01 5.33877920e-01] [1.25275847e-01 7.50000000e-01 4.66122080e-01] [8.74724153e-01 7.50000000e-01 9.66122080e-01] [3.76193877e-01 1.23305810e-11 7.50000000e-01] [6.23806123e-01 5.00000000e-01 2.50000000e-01] [6.23806123e-01 5.00000000e-01 7.50000000e-01] [3.76193877e-01 1.00000000e+00 2.50000000e-01] [8.76193877e-01 5.00000000e-01 7.50000000e-01] [1.23806123e-01 1.00000000e+00 2.50000000e-01] [1.23806123e-01 1.23305810e-11 7.50000000e-01] [8.76193877e-01 5.00000000e-01 2.50000000e-01] [6.23806123e-01 1.00000000e+00 2.50000000e-01] [3.76193877e-01 5.00000000e-01 7.50000000e-01] [3.76193877e-01 5.00000000e-01 2.50000000e-01] [6.23806123e-01 1.23305810e-11 7.50000000e-01] [1.23806123e-01 5.00000000e-01 2.50000000e-01] [8.76193877e-01 1.23305810e-11 7.50000000e-01] [8.76193877e-01 1.00000000e+00 2.50000000e-01] [1.23806123e-01 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[11.136598554032648, 2.8817767897057983e-36, 0.0], [3.113102741080508e-36, 8.068344578352448, 0.0], [0.0, 0.0, 8.295602821713027]]) forces = [[-3.72237538e-09 -9.63225434e-46 0.00000000e+00] [ 3.72237538e-09 1.98900050e-31 -3.19534998e-33] [-3.72237538e-09 -9.63225434e-46 0.00000000e+00] [ 3.72237538e-09 7.45875188e-32 0.00000000e+00] [ 3.72237538e-09 9.63225434e-46 0.00000000e+00] [-3.72237538e-09 -9.63225434e-46 6.39069995e-33] [ 3.72237538e-09 9.63225434e-46 0.00000000e+00] [-3.72237538e-09 -4.97250126e-32 0.00000000e+00] [ 1.01937671e-45 2.64195667e-09 -4.74879453e-09] [-1.01937671e-45 -2.64195667e-09 -4.74879453e-09] [ 1.01937671e-45 2.64195667e-09 4.74879453e-09] [-1.01937671e-45 -2.64195667e-09 4.74879453e-09] [ 1.01937671e-45 2.64195667e-09 -4.74879453e-09] [-1.01937671e-45 -2.64195667e-09 -4.74879453e-09] [ 1.01937671e-45 2.64195667e-09 4.74879453e-09] [-1.01937671e-45 -2.64195667e-09 4.74879453e-09] [ 5.88136611e-09 4.21850581e-09 -2.91792553e-09] [-5.88136611e-09 -4.21850581e-09 -2.91792553e-09] [-5.88136611e-09 4.21850581e-09 2.91792553e-09] [ 5.88136611e-09 -4.21850581e-09 2.91792553e-09] [ 5.88136611e-09 4.21850581e-09 -2.91792553e-09] [-5.88136611e-09 -4.21850581e-09 -2.91792553e-09] [-5.88136611e-09 4.21850581e-09 2.91792553e-09] [ 5.88136611e-09 -4.21850581e-09 2.91792553e-09] [-5.88136611e-09 -4.21850581e-09 2.91792553e-09] [ 5.88136611e-09 4.21850581e-09 2.91792553e-09] [ 5.88136611e-09 -4.21850581e-09 -2.91792553e-09] [-5.88136611e-09 4.21850581e-09 -2.91792553e-09] [-5.88136611e-09 -4.21850581e-09 2.91792553e-09] [ 5.88136611e-09 4.21850581e-09 2.91792553e-09] [ 5.88136611e-09 -4.21850581e-09 -2.91792553e-09] [-5.88136611e-09 4.21850581e-09 -2.91792553e-09] [-2.07316189e-09 -2.62632480e-09 -3.65041664e-09] [ 2.07316189e-09 2.62632480e-09 -3.65041664e-09] [ 2.07316189e-09 -2.62632480e-09 3.65041664e-09] [-2.07316189e-09 2.62632480e-09 3.65041664e-09] [-2.07316189e-09 -2.62632480e-09 -3.65041664e-09] [ 2.07316189e-09 2.62632480e-09 -3.65041664e-09] [ 2.07316189e-09 -2.62632480e-09 3.65041664e-09] [-2.07316189e-09 2.62632480e-09 3.65041664e-09] [ 2.07316189e-09 2.62632480e-09 3.65041664e-09] [-2.07316189e-09 -2.62632480e-09 3.65041664e-09] [-2.07316189e-09 2.62632480e-09 -3.65041664e-09] [ 2.07316189e-09 -2.62632480e-09 -3.65041664e-09] [ 2.07316189e-09 2.62632480e-09 3.65041664e-09] [-2.07316189e-09 -2.62632480e-09 3.65041664e-09] [-2.07316189e-09 2.62632480e-09 -3.65041664e-09] [ 2.07316189e-09 -2.62632480e-09 -3.65041664e-09]] stress = [-4.48676693e-11 5.61962642e-11 -1.39854193e-10 0.00000000e+00 0.00000000e+00 2.74355362e-34] energy per atom = -4.658724662830683 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB2_oC48_64_df_2g, while relaxed is AB2_oC24_67_ag_in. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.