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 00:15:28 -187.289875 5.921250 BFGS: 1 00:15:28 -188.416890 5.818857 BFGS: 2 00:15:29 -189.341036 5.727298 BFGS: 3 00:15:29 -190.189800 5.640248 BFGS: 4 00:15:29 -191.000969 5.556255 BFGS: 5 00:15:30 -191.790495 5.475066 BFGS: 6 00:15:30 -192.566671 5.396737 BFGS: 7 00:15:31 -193.334573 5.321376 BFGS: 8 00:15:31 -194.097718 5.249041 BFGS: 9 00:15:32 -194.858725 5.179682 BFGS: 10 00:15:32 -195.619552 5.113103 BFGS: 11 00:15:33 -196.381523 5.048950 BFGS: 12 00:15:33 -197.145326 4.986734 BFGS: 13 00:15:34 -197.911046 4.925891 BFGS: 14 00:15:34 -198.678286 4.865851 BFGS: 15 00:15:35 -199.446269 4.806094 BFGS: 16 00:15:35 -200.213904 4.746169 BFGS: 17 00:15:36 -200.979798 4.685691 BFGS: 18 00:15:36 -201.742282 4.624346 BFGS: 19 00:15:37 -202.499470 4.561901 BFGS: 20 00:15:38 -203.249336 4.498199 BFGS: 21 00:15:38 -203.989802 4.433168 BFGS: 22 00:15:39 -204.718842 4.366811 BFGS: 23 00:15:39 -205.434567 4.299200 BFGS: 24 00:15:40 -206.135302 4.230467 BFGS: 25 00:15:40 -206.819637 4.160784 BFGS: 26 00:15:41 -207.486458 4.090352 BFGS: 27 00:15:41 -208.134951 4.019386 BFGS: 28 00:15:42 -208.764589 3.948102 BFGS: 29 00:15:42 -209.375021 3.876494 BFGS: 30 00:15:43 -209.966168 3.805181 BFGS: 31 00:15:43 -210.538375 3.734247 BFGS: 32 00:15:43 -211.092021 3.663738 BFGS: 33 00:15:44 -211.627483 3.593562 BFGS: 34 00:15:44 -212.145073 3.523726 BFGS: 35 00:15:45 -212.645102 3.454237 BFGS: 36 00:15:45 -213.127876 3.385094 BFGS: 37 00:15:46 -213.593702 3.316301 BFGS: 38 00:15:46 -214.042890 3.247870 BFGS: 39 00:15:47 -214.475754 3.179819 BFGS: 40 00:15:47 -214.892617 3.112171 BFGS: 41 00:15:47 -215.293814 3.044953 BFGS: 42 00:15:48 -215.679686 2.978195 BFGS: 43 00:15:48 -216.050589 2.911931 BFGS: 44 00:15:49 -216.406887 2.846195 BFGS: 45 00:15:49 -216.748957 2.781022 BFGS: 46 00:15:50 -217.077182 2.716446 BFGS: 47 00:15:50 -217.391955 2.652503 BFGS: 48 00:15:51 -217.693674 2.589223 BFGS: 49 00:15:51 -217.982740 2.526640 BFGS: 50 00:15:52 -218.259558 2.464782 BFGS: 51 00:15:52 -218.524530 2.403676 BFGS: 52 00:15:53 -218.778056 2.343344 BFGS: 53 00:15:53 -219.020536 2.283807 BFGS: 54 00:15:53 -219.252362 2.225081 BFGS: 55 00:15:54 -219.473921 2.167180 BFGS: 56 00:15:54 -219.685592 2.110114 BFGS: 57 00:15:55 -219.887746 2.053890 BFGS: 58 00:15:55 -220.080745 1.998513 BFGS: 59 00:15:56 -220.264941 1.943985 BFGS: 60 00:15:56 -220.440675 1.890307 BFGS: 61 00:15:57 -220.608279 1.837474 BFGS: 62 00:15:57 -220.768072 1.785483 BFGS: 63 00:15:58 -220.920363 1.734328 BFGS: 64 00:15:58 -221.065448 1.684000 BFGS: 65 00:15:58 -221.203615 1.634490 BFGS: 66 00:15:59 -221.335137 1.585787 BFGS: 67 00:15:59 -221.460279 1.537880 BFGS: 68 00:16:00 -221.579295 1.490756 BFGS: 69 00:16:00 -221.692426 1.444403 BFGS: 70 00:16:00 -221.799907 1.398806 BFGS: 71 00:16:01 -221.901959 1.353951 BFGS: 72 00:16:01 -221.998797 1.309824 BFGS: 73 00:16:02 -222.090624 1.266409 BFGS: 74 00:16:02 -222.177636 1.223693 BFGS: 75 00:16:03 -222.260020 1.181660 BFGS: 76 00:16:03 -222.337955 1.140295 BFGS: 77 00:16:03 -222.411613 1.099584 BFGS: 78 00:16:04 -222.481158 1.059511 BFGS: 79 00:16:04 -222.546747 1.020062 BFGS: 80 00:16:05 -222.608533 0.981224 BFGS: 81 00:16:05 -222.666659 0.942981 BFGS: 82 00:16:05 -222.721266 0.905322 BFGS: 83 00:16:06 -222.772488 0.868232 BFGS: 84 00:16:06 -222.820454 0.831700 BFGS: 85 00:16:07 -222.865291 0.795712 BFGS: 86 00:16:07 -222.907121 0.760259 BFGS: 87 00:16:07 -222.946060 0.725328 BFGS: 88 00:16:08 -222.982227 0.690910 BFGS: 89 00:16:08 -223.015733 0.656995 BFGS: 90 00:16:09 -223.046692 0.623575 BFGS: 91 00:16:09 -223.075216 0.590643 BFGS: 92 00:16:10 -223.101415 0.558191 BFGS: 93 00:16:10 -223.125404 0.526215 BFGS: 94 00:16:10 -223.147297 0.494711 BFGS: 95 00:16:11 -223.167215 0.463677 BFGS: 96 00:16:11 -223.185283 0.433113 BFGS: 97 00:16:12 -223.201635 0.403023 BFGS: 98 00:16:12 -223.216416 0.373413 BFGS: 99 00:16:12 -223.229786 0.344293 BFGS: 100 00:16:13 -223.241925 0.315678 BFGS: 101 00:16:13 -223.253036 0.287591 BFGS: 102 00:16:14 -223.263355 0.260062 BFGS: 103 00:16:14 -223.273151 0.233131 BFGS: 104 00:16:14 -223.282729 0.206849 BFGS: 105 00:16:15 -223.292428 0.181282 BFGS: 106 00:16:15 -223.302609 0.167577 BFGS: 107 00:16:15 -223.313642 0.168681 BFGS: 108 00:16:16 -223.325890 0.180061 BFGS: 109 00:16:16 -223.339699 0.189840 BFGS: 110 00:16:16 -223.355391 0.197771 BFGS: 111 00:16:17 -223.373255 0.203545 BFGS: 112 00:16:17 -223.393534 0.206768 BFGS: 113 00:16:17 -223.416396 0.206913 BFGS: 114 00:16:18 -223.441871 0.203253 BFGS: 115 00:16:18 -223.469731 0.194728 BFGS: 116 00:16:18 -223.495865 0.181651 BFGS: 117 00:16:19 -223.517817 0.165234 BFGS: 118 00:16:19 -223.535719 0.145681 BFGS: 119 00:16:20 -223.549589 0.141391 BFGS: 120 00:16:20 -223.559569 0.149967 BFGS: 121 00:16:20 -223.566301 0.143699 BFGS: 122 00:16:21 -223.571641 0.120856 BFGS: 123 00:16:21 -223.578591 0.088311 BFGS: 124 00:16:21 -223.584681 0.099497 BFGS: 125 00:16:22 -223.588406 0.096630 BFGS: 126 00:16:22 -223.592317 0.079818 BFGS: 127 00:16:22 -223.596416 0.057211 BFGS: 128 00:16:23 -223.599166 0.065445 BFGS: 129 00:16:23 -223.601025 0.071473 BFGS: 130 00:16:23 -223.602023 0.075035 BFGS: 131 00:16:24 -223.602507 0.074747 BFGS: 132 00:16:24 -223.603966 0.071170 BFGS: 133 00:16:24 -223.605233 0.066081 BFGS: 134 00:16:25 -223.606286 0.060245 BFGS: 135 00:16:25 -223.606779 0.057226 BFGS: 136 00:16:25 -223.607168 0.055153 BFGS: 137 00:16:26 -223.607625 0.052738 BFGS: 138 00:16:26 -223.608158 0.049745 BFGS: 139 00:16:26 -223.608639 0.047224 BFGS: 140 00:16:27 -223.609046 0.045928 BFGS: 141 00:16:27 -223.609466 0.045609 BFGS: 142 00:16:27 -223.609987 0.045675 BFGS: 143 00:16:28 -223.610634 0.045182 BFGS: 144 00:16:28 -223.611438 0.042897 BFGS: 145 00:16:28 -223.612503 0.040677 BFGS: 146 00:16:29 -223.613984 0.043974 BFGS: 147 00:16:29 -223.615823 0.044602 BFGS: 148 00:16:29 -223.617411 0.044815 BFGS: 149 00:16:30 -223.618225 0.024361 BFGS: 150 00:16:30 -223.618463 0.011518 BFGS: 151 00:16:31 -223.618521 0.008160 BFGS: 152 00:16:31 -223.618550 0.006458 BFGS: 153 00:16:31 -223.618581 0.006812 BFGS: 154 00:16:32 -223.618616 0.006792 BFGS: 155 00:16:32 -223.618661 0.006370 BFGS: 156 00:16:32 -223.618706 0.005698 BFGS: 157 00:16:33 -223.618738 0.005306 BFGS: 158 00:16:33 -223.618755 0.003379 BFGS: 159 00:16:33 -223.618762 0.001677 BFGS: 160 00:16:34 -223.618766 0.001725 BFGS: 161 00:16:34 -223.618767 0.001407 BFGS: 162 00:16:34 -223.618767 0.001376 BFGS: 163 00:16:35 -223.618768 0.001357 BFGS: 164 00:16:35 -223.618768 0.001364 BFGS: 165 00:16:35 -223.618768 0.001385 BFGS: 166 00:16:36 -223.618768 0.001420 BFGS: 167 00:16:36 -223.618768 0.001465 BFGS: 168 00:16:36 -223.618770 0.001496 BFGS: 169 00:16:37 -223.618772 0.001431 BFGS: 170 00:16:37 -223.618777 0.001381 BFGS: 171 00:16:37 -223.618781 0.001039 BFGS: 172 00:16:38 -223.618783 0.000382 BFGS: 173 00:16:38 -223.618784 0.000048 BFGS: 174 00:16:38 -223.618784 0.000005 BFGS: 175 00:16:39 -223.618784 0.000001 BFGS: 176 00:16:39 -223.618784 0.000000 BFGS: 177 00:16:40 -223.618784 0.000000 BFGS: 178 00:16:40 -223.618784 0.000000 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.