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_001 ==== 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 15:27:26 -187.289875 5.921250 BFGS: 1 15:27:26 -188.416890 5.818857 BFGS: 2 15:27:26 -189.341036 5.727298 BFGS: 3 15:27:26 -190.189800 5.640248 BFGS: 4 15:27:26 -191.000969 5.556255 BFGS: 5 15:27:26 -191.790495 5.475066 BFGS: 6 15:27:26 -192.566671 5.396737 BFGS: 7 15:27:26 -193.334573 5.321376 BFGS: 8 15:27:26 -194.097718 5.249041 BFGS: 9 15:27:26 -194.858725 5.179682 BFGS: 10 15:27:26 -195.619552 5.113103 BFGS: 11 15:27:26 -196.381523 5.048950 BFGS: 12 15:27:26 -197.145326 4.986734 BFGS: 13 15:27:26 -197.911046 4.925891 BFGS: 14 15:27:26 -198.678286 4.865851 BFGS: 15 15:27:26 -199.446269 4.806094 BFGS: 16 15:27:26 -200.213904 4.746169 BFGS: 17 15:27:26 -200.979798 4.685691 BFGS: 18 15:27:27 -201.742282 4.624346 BFGS: 19 15:27:27 -202.499470 4.561901 BFGS: 20 15:27:27 -203.249336 4.498199 BFGS: 21 15:27:27 -203.989802 4.433168 BFGS: 22 15:27:27 -204.718842 4.366811 BFGS: 23 15:27:27 -205.434567 4.299200 BFGS: 24 15:27:27 -206.135302 4.230467 BFGS: 25 15:27:27 -206.819637 4.160784 BFGS: 26 15:27:27 -207.486458 4.090352 BFGS: 27 15:27:27 -208.134951 4.019386 BFGS: 28 15:27:27 -208.764589 3.948102 BFGS: 29 15:27:27 -209.375021 3.876494 BFGS: 30 15:27:27 -209.966168 3.805181 BFGS: 31 15:27:27 -210.538375 3.734247 BFGS: 32 15:27:27 -211.092021 3.663738 BFGS: 33 15:27:27 -211.627483 3.593562 BFGS: 34 15:27:27 -212.145073 3.523726 BFGS: 35 15:27:27 -212.645102 3.454237 BFGS: 36 15:27:27 -213.127876 3.385094 BFGS: 37 15:27:27 -213.593702 3.316301 BFGS: 38 15:27:28 -214.042890 3.247870 BFGS: 39 15:27:28 -214.475754 3.179819 BFGS: 40 15:27:28 -214.892617 3.112171 BFGS: 41 15:27:28 -215.293814 3.044953 BFGS: 42 15:27:28 -215.679686 2.978195 BFGS: 43 15:27:28 -216.050589 2.911931 BFGS: 44 15:27:28 -216.406887 2.846195 BFGS: 45 15:27:28 -216.748957 2.781022 BFGS: 46 15:27:28 -217.077182 2.716446 BFGS: 47 15:27:28 -217.391955 2.652503 BFGS: 48 15:27:28 -217.693674 2.589223 BFGS: 49 15:27:28 -217.982740 2.526640 BFGS: 50 15:27:28 -218.259558 2.464782 BFGS: 51 15:27:28 -218.524530 2.403676 BFGS: 52 15:27:28 -218.778056 2.343344 BFGS: 53 15:27:28 -219.020536 2.283807 BFGS: 54 15:27:28 -219.252362 2.225081 BFGS: 55 15:27:28 -219.473921 2.167180 BFGS: 56 15:27:28 -219.685592 2.110114 BFGS: 57 15:27:28 -219.887746 2.053890 BFGS: 58 15:27:28 -220.080745 1.998513 BFGS: 59 15:27:29 -220.264941 1.943985 BFGS: 60 15:27:29 -220.440675 1.890307 BFGS: 61 15:27:29 -220.608279 1.837474 BFGS: 62 15:27:29 -220.768072 1.785483 BFGS: 63 15:27:29 -220.920363 1.734328 BFGS: 64 15:27:29 -221.065448 1.684000 BFGS: 65 15:27:29 -221.203615 1.634490 BFGS: 66 15:27:29 -221.335137 1.585787 BFGS: 67 15:27:29 -221.460279 1.537880 BFGS: 68 15:27:29 -221.579295 1.490756 BFGS: 69 15:27:29 -221.692426 1.444403 BFGS: 70 15:27:29 -221.799907 1.398806 BFGS: 71 15:27:29 -221.901959 1.353951 BFGS: 72 15:27:29 -221.998797 1.309824 BFGS: 73 15:27:29 -222.090624 1.266409 BFGS: 74 15:27:29 -222.177636 1.223693 BFGS: 75 15:27:29 -222.260020 1.181660 BFGS: 76 15:27:29 -222.337955 1.140295 BFGS: 77 15:27:30 -222.411613 1.099584 BFGS: 78 15:27:30 -222.481158 1.059511 BFGS: 79 15:27:30 -222.546747 1.020062 BFGS: 80 15:27:30 -222.608533 0.981224 BFGS: 81 15:27:30 -222.666659 0.942981 BFGS: 82 15:27:30 -222.721266 0.905322 BFGS: 83 15:27:30 -222.772488 0.868232 BFGS: 84 15:27:30 -222.820454 0.831700 BFGS: 85 15:27:30 -222.865291 0.795712 BFGS: 86 15:27:30 -222.907121 0.760259 BFGS: 87 15:27:30 -222.946060 0.725328 BFGS: 88 15:27:30 -222.982227 0.690910 BFGS: 89 15:27:30 -223.015733 0.656995 BFGS: 90 15:27:30 -223.046692 0.623575 BFGS: 91 15:27:30 -223.075216 0.590643 BFGS: 92 15:27:30 -223.101415 0.558191 BFGS: 93 15:27:30 -223.125404 0.526215 BFGS: 94 15:27:30 -223.147297 0.494711 BFGS: 95 15:27:30 -223.167215 0.463677 BFGS: 96 15:27:30 -223.185283 0.433113 BFGS: 97 15:27:30 -223.201635 0.403023 BFGS: 98 15:27:31 -223.216416 0.373413 BFGS: 99 15:27:31 -223.229786 0.344293 BFGS: 100 15:27:31 -223.241925 0.315678 BFGS: 101 15:27:31 -223.253036 0.287591 BFGS: 102 15:27:31 -223.263355 0.260062 BFGS: 103 15:27:31 -223.273151 0.233131 BFGS: 104 15:27:31 -223.282729 0.206849 BFGS: 105 15:27:31 -223.292428 0.181282 BFGS: 106 15:27:31 -223.302609 0.167577 BFGS: 107 15:27:31 -223.313642 0.168681 BFGS: 108 15:27:31 -223.325890 0.180061 BFGS: 109 15:27:31 -223.339699 0.189840 BFGS: 110 15:27:31 -223.355391 0.197771 BFGS: 111 15:27:31 -223.373255 0.203545 BFGS: 112 15:27:31 -223.393534 0.206768 BFGS: 113 15:27:31 -223.416396 0.206913 BFGS: 114 15:27:31 -223.441871 0.203253 BFGS: 115 15:27:31 -223.469731 0.194728 BFGS: 116 15:27:31 -223.495865 0.181651 BFGS: 117 15:27:31 -223.517817 0.165234 BFGS: 118 15:27:32 -223.535719 0.145681 BFGS: 119 15:27:32 -223.549589 0.141391 BFGS: 120 15:27:32 -223.559569 0.149967 BFGS: 121 15:27:32 -223.566301 0.143699 BFGS: 122 15:27:32 -223.571641 0.120856 BFGS: 123 15:27:32 -223.578591 0.088311 BFGS: 124 15:27:32 -223.584681 0.099497 BFGS: 125 15:27:32 -223.588406 0.096630 BFGS: 126 15:27:32 -223.592317 0.079818 BFGS: 127 15:27:32 -223.596416 0.057211 BFGS: 128 15:27:32 -223.599166 0.065445 BFGS: 129 15:27:32 -223.601025 0.071473 BFGS: 130 15:27:32 -223.602023 0.075035 BFGS: 131 15:27:32 -223.602507 0.074747 BFGS: 132 15:27:32 -223.603966 0.071170 BFGS: 133 15:27:32 -223.605233 0.066081 BFGS: 134 15:27:32 -223.606286 0.060245 BFGS: 135 15:27:32 -223.606779 0.057226 BFGS: 136 15:27:32 -223.607168 0.055153 BFGS: 137 15:27:32 -223.607625 0.052738 BFGS: 138 15:27:32 -223.608158 0.049745 BFGS: 139 15:27:33 -223.608639 0.047224 BFGS: 140 15:27:33 -223.609046 0.045928 BFGS: 141 15:27:33 -223.609466 0.045609 BFGS: 142 15:27:33 -223.609987 0.045675 BFGS: 143 15:27:33 -223.610634 0.045182 BFGS: 144 15:27:33 -223.611438 0.042897 BFGS: 145 15:27:33 -223.612503 0.040677 BFGS: 146 15:27:33 -223.613984 0.043974 BFGS: 147 15:27:33 -223.615823 0.044602 BFGS: 148 15:27:33 -223.617411 0.044815 BFGS: 149 15:27:33 -223.618225 0.024361 BFGS: 150 15:27:33 -223.618463 0.011518 BFGS: 151 15:27:33 -223.618521 0.008160 BFGS: 152 15:27:33 -223.618550 0.006458 BFGS: 153 15:27:33 -223.618581 0.006812 BFGS: 154 15:27:33 -223.618616 0.006792 BFGS: 155 15:27:33 -223.618661 0.006370 BFGS: 156 15:27:33 -223.618706 0.005698 BFGS: 157 15:27:33 -223.618738 0.005306 BFGS: 158 15:27:33 -223.618755 0.003379 BFGS: 159 15:27:33 -223.618762 0.001677 BFGS: 160 15:27:33 -223.618766 0.001725 BFGS: 161 15:27:34 -223.618767 0.001407 BFGS: 162 15:27:34 -223.618767 0.001376 BFGS: 163 15:27:34 -223.618768 0.001357 BFGS: 164 15:27:34 -223.618768 0.001364 BFGS: 165 15:27:34 -223.618768 0.001385 BFGS: 166 15:27:34 -223.618768 0.001420 BFGS: 167 15:27:34 -223.618768 0.001465 BFGS: 168 15:27:34 -223.618770 0.001496 BFGS: 169 15:27:34 -223.618772 0.001431 BFGS: 170 15:27:34 -223.618777 0.001381 BFGS: 171 15:27:34 -223.618781 0.001039 BFGS: 172 15:27:34 -223.618783 0.000382 BFGS: 173 15:27:34 -223.618784 0.000048 BFGS: 174 15:27:34 -223.618784 0.000005 BFGS: 175 15:27:34 -223.618784 0.000001 BFGS: 176 15:27:34 -223.618784 0.000000 BFGS: 177 15:27:34 -223.618784 0.000000 BFGS: 178 15:27:34 -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.