element(s): ['C', 'Fe'] AFLOW prototype label: AB3_tI32_82_g_3g Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', '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: ['8.9456', '0.48896664', '0.79458244', '0.53940358', '0.48029197', '0.48155879', '0.85780249', '0.021213894', '0.28349347', '0.67919717', '0.27391477', '0.6055782', '0.41515857', '0.74880071'] model name: MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.29458244 0.53940358 0.73029197] [0.48155879 0.35780249 0.77121389] [0.78349347 0.67919717 0.52391477] [0.1055782 0.41515857 0.99880071]] spacegroup = 82 cell = [[8.9456, 0, 0], [0, 8.9456, 0], [0, 0, 4.3741]] ========================================= Step Time Energy fmax BFGS: 0 16:54:20 -202.868767 10.163197 BFGS: 1 16:54:20 -204.873808 9.898329 BFGS: 2 16:54:21 -206.528326 9.663519 BFGS: 3 16:54:21 -208.040237 9.439748 BFGS: 4 16:54:21 -209.466011 9.222343 BFGS: 5 16:54:21 -210.829221 9.009546 BFGS: 6 16:54:21 -212.142010 8.800527 BFGS: 7 16:54:21 -213.411483 8.594836 BFGS: 8 16:54:21 -214.642169 8.392201 BFGS: 9 16:54:21 -215.837149 8.192447 BFGS: 10 16:54:21 -216.998630 7.995450 BFGS: 11 16:54:21 -218.128265 7.801119 BFGS: 12 16:54:21 -219.227339 7.609383 BFGS: 13 16:54:21 -220.296887 7.420185 BFGS: 14 16:54:21 -221.337767 7.233474 BFGS: 15 16:54:21 -222.350709 7.049210 BFGS: 16 16:54:21 -223.336352 6.867353 BFGS: 17 16:54:22 -224.295265 6.687869 BFGS: 18 16:54:22 -225.227966 6.510727 BFGS: 19 16:54:22 -226.134930 6.335895 BFGS: 20 16:54:22 -227.016604 6.163347 BFGS: 21 16:54:22 -227.873408 5.993053 BFGS: 22 16:54:22 -228.705744 5.824990 BFGS: 23 16:54:22 -229.513997 5.659131 BFGS: 24 16:54:22 -230.298542 5.495452 BFGS: 25 16:54:22 -231.059746 5.333930 BFGS: 26 16:54:22 -231.797965 5.174541 BFGS: 27 16:54:23 -232.513552 5.017262 BFGS: 28 16:54:23 -233.206858 4.862070 BFGS: 29 16:54:23 -233.878232 4.708938 BFGS: 30 16:54:23 -234.528024 4.557813 BFGS: 31 16:54:23 -235.156605 4.408624 BFGS: 32 16:54:24 -235.764370 4.261290 BFGS: 33 16:54:24 -236.351754 4.115716 BFGS: 34 16:54:24 -236.919240 3.971786 BFGS: 35 16:54:24 -237.467390 3.829350 BFGS: 36 16:54:24 -237.996887 3.688203 BFGS: 37 16:54:24 -238.508603 3.548053 BFGS: 38 16:54:24 -239.003737 3.408466 BFGS: 39 16:54:25 -239.484045 3.268710 BFGS: 40 16:54:25 -239.952312 3.127805 BFGS: 41 16:54:25 -240.413272 2.984275 BFGS: 42 16:54:25 -240.874558 2.836196 BFGS: 43 16:54:26 -241.343669 2.683102 BFGS: 44 16:54:26 -241.750015 2.547535 BFGS: 45 16:54:26 -242.122326 2.419077 BFGS: 46 16:54:27 -242.477224 2.292792 BFGS: 47 16:54:27 -242.817581 2.168010 BFGS: 48 16:54:28 -243.144491 2.044606 BFGS: 49 16:54:28 -243.458948 1.922526 BFGS: 50 16:54:28 -243.762052 1.804404 BFGS: 51 16:54:28 -244.055017 1.695786 BFGS: 52 16:54:28 -244.339210 1.588621 BFGS: 53 16:54:28 -244.616078 1.482847 BFGS: 54 16:54:28 -244.887244 1.378349 BFGS: 55 16:54:28 -245.154803 1.336458 BFGS: 56 16:54:28 -245.421829 1.347478 BFGS: 57 16:54:28 -245.692960 1.330191 BFGS: 58 16:54:28 -245.974900 1.268416 BFGS: 59 16:54:28 -246.276364 1.142176 BFGS: 60 16:54:28 -246.604324 0.942800 BFGS: 61 16:54:28 -246.947007 0.685968 BFGS: 62 16:54:28 -247.262502 0.585666 BFGS: 63 16:54:28 -247.538951 0.501382 BFGS: 64 16:54:28 -247.756048 0.415033 BFGS: 65 16:54:28 -247.906126 0.326468 BFGS: 66 16:54:28 -247.984762 0.234762 BFGS: 67 16:54:28 -248.003833 0.187214 BFGS: 68 16:54:28 -248.012895 0.151249 BFGS: 69 16:54:28 -248.023101 0.118861 BFGS: 70 16:54:29 -248.026573 0.114869 BFGS: 71 16:54:29 -248.028827 0.115916 BFGS: 72 16:54:29 -248.030126 0.115083 BFGS: 73 16:54:29 -248.031568 0.109611 BFGS: 74 16:54:29 -248.032523 0.101789 BFGS: 75 16:54:29 -248.033219 0.093150 BFGS: 76 16:54:29 -248.033656 0.087153 BFGS: 77 16:54:29 -248.034098 0.081266 BFGS: 78 16:54:29 -248.034533 0.077279 BFGS: 79 16:54:29 -248.035068 0.074655 BFGS: 80 16:54:29 -248.035599 0.074062 BFGS: 81 16:54:29 -248.036260 0.074269 BFGS: 82 16:54:29 -248.037096 0.074034 BFGS: 83 16:54:29 -248.038034 0.072190 BFGS: 84 16:54:29 -248.038789 0.068974 BFGS: 85 16:54:29 -248.039237 0.066332 BFGS: 86 16:54:29 -248.039480 0.065488 BFGS: 87 16:54:29 -248.039623 0.066132 BFGS: 88 16:54:30 -248.039701 0.067330 BFGS: 89 16:54:30 -248.039744 0.068160 BFGS: 90 16:54:30 -248.039772 0.068363 BFGS: 91 16:54:30 -248.039791 0.068000 BFGS: 92 16:54:30 -248.039803 0.067360 BFGS: 93 16:54:30 -248.039811 0.066740 BFGS: 94 16:54:30 -248.039817 0.066268 BFGS: 95 16:54:30 -248.039823 0.066044 BFGS: 96 16:54:30 -248.039826 0.066093 BFGS: 97 16:54:30 -248.039829 0.066282 BFGS: 98 16:54:30 -248.039830 0.066483 BFGS: 99 16:54:30 -248.039832 0.066630 BFGS: 100 16:54:30 -248.039833 0.066664 BFGS: 101 16:54:30 -248.039834 0.066575 BFGS: 102 16:54:30 -248.039834 0.066452 BFGS: 103 16:54:30 -248.039835 0.066342 BFGS: 104 16:54:30 -248.039835 0.066261 BFGS: 105 16:54:30 -248.039835 0.066218 BFGS: 106 16:54:30 -248.039835 0.066233 BFGS: 107 16:54:30 -248.039835 0.066278 BFGS: 108 16:54:30 -248.039835 0.066319 BFGS: 109 16:54:30 -248.039835 0.066349 BFGS: 110 16:54:30 -248.039835 0.066365 BFGS: 111 16:54:30 -248.039835 0.066373 BFGS: 112 16:54:30 -248.039835 0.066368 BFGS: 113 16:54:30 -248.039835 0.066353 BFGS: 114 16:54:30 -248.039835 0.066340 BFGS: 115 16:54:30 -248.039835 0.066331 BFGS: 116 16:54:30 -248.039835 0.066329 BFGS: 117 16:54:30 -248.039835 0.066330 BFGS: 118 16:54:30 -248.039835 0.066332 BFGS: 119 16:54:31 -248.039835 0.066335 BFGS: 120 16:54:31 -248.039835 0.066336 BFGS: 121 16:54:31 -248.039835 0.066338 BFGS: 122 16:54:31 -248.039835 0.066338 BFGS: 123 16:54:31 -248.039835 0.066339 BFGS: 124 16:54:31 -248.039835 0.066340 BFGS: 125 16:54:31 -248.039835 0.066341 BFGS: 126 16:54:31 -248.039835 0.066343 BFGS: 127 16:54:31 -248.039835 0.066347 BFGS: 128 16:54:31 -248.039835 0.066351 BFGS: 129 16:54:31 -248.039835 0.066357 BFGS: 130 16:54:31 -248.039835 0.066366 BFGS: 131 16:54:31 -248.039835 0.066377 BFGS: 132 16:54:31 -248.039836 0.066392 BFGS: 133 16:54:31 -248.039836 0.066410 BFGS: 134 16:54:31 -248.039836 0.066430 BFGS: 135 16:54:31 -248.039838 0.066441 BFGS: 136 16:54:31 -248.039843 0.066416 BFGS: 137 16:54:31 -248.039854 0.066280 BFGS: 138 16:54:31 -248.039883 0.065830 BFGS: 139 16:54:31 -248.039959 0.064551 BFGS: 140 16:54:31 -248.040148 0.061189 BFGS: 141 16:54:31 -248.040586 0.053111 BFGS: 142 16:54:31 -248.041437 0.065166 BFGS: 143 16:54:31 -248.042567 0.059402 BFGS: 144 16:54:31 -248.043319 0.030022 BFGS: 145 16:54:31 -248.043508 0.006180 BFGS: 146 16:54:31 -248.043524 0.000742 BFGS: 147 16:54:31 -248.043524 0.000126 BFGS: 148 16:54:31 -248.043524 0.000064 BFGS: 149 16:54:32 -248.043524 0.000014 BFGS: 150 16:54:32 -248.043524 0.000003 BFGS: 151 16:54:32 -248.043524 0.000000 BFGS: 152 16:54:32 -248.043524 0.000000 BFGS: 153 16:54:32 -248.043524 0.000000 Minimization converged after 153 steps. Maximum force component: 1.2740639181683944e-09 eV/Angstrom Maximum stress component: 1.8428422898939747e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[2.92762608e-01 5.00000000e-01 7.50000000e-01] [7.07237392e-01 5.00000000e-01 7.50000000e-01] [5.00000000e-01 7.07237392e-01 2.50000000e-01] [5.00000000e-01 2.92762608e-01 2.50000000e-01] [7.92762608e-01 8.82389420e-13 2.50000000e-01] [2.07237392e-01 1.00000000e+00 2.50000000e-01] [8.82491441e-13 2.07237392e-01 7.50000000e-01] [1.00000000e+00 7.92762608e-01 7.50000000e-01] [5.00000000e-01 3.61394895e-01 7.50000000e-01] [5.00000000e-01 6.38605105e-01 7.50000000e-01] [3.61394895e-01 5.00000000e-01 2.50000000e-01] [6.38605105e-01 5.00000000e-01 2.50000000e-01] [1.00000000e+00 8.61394895e-01 2.50000000e-01] [5.37402150e-12 1.38605105e-01 2.50000000e-01] [8.61394895e-01 5.37393701e-12 7.50000000e-01] [1.38605105e-01 1.00000000e+00 7.50000000e-01] [8.01751951e-01 6.98248049e-01 5.29374056e-01] [1.98248049e-01 3.01751951e-01 5.29374056e-01] [6.98248049e-01 1.98248049e-01 4.70625944e-01] [3.01751951e-01 8.01751951e-01 4.70625944e-01] [3.01751951e-01 1.98248049e-01 2.93740556e-02] [6.98248049e-01 8.01751951e-01 2.93740556e-02] [1.98248049e-01 6.98248049e-01 9.70625944e-01] [8.01751951e-01 3.01751951e-01 9.70625944e-01] [9.74718313e-02 4.02528169e-01 1.34450002e-02] [9.02528169e-01 5.97471831e-01 1.34450002e-02] [4.02528169e-01 9.02528169e-01 9.86555000e-01] [5.97471831e-01 9.74718313e-02 9.86555000e-01] [5.97471831e-01 9.02528169e-01 5.13445000e-01] [4.02528169e-01 9.74718313e-02 5.13445000e-01] [9.02528169e-01 4.02528169e-01 4.86555000e-01] [9.74718313e-02 5.97471831e-01 4.86555000e-01]] cellpar = Cell([[9.843464888130377, -2.2072719202804356e-07, 2.3639064206138467e-25], [2.2072719202804375e-07, 9.84346488813039, 1.1905849682625025e-17], [1.4777824643153287e-26, 5.811638244519078e-18, 4.841909154398649]]) forces = [[-4.18652602e-10 -3.78114209e-10 -1.18635438e-09] [ 4.18652602e-10 3.78114209e-10 -1.18635438e-09] [-3.78114209e-10 4.18652602e-10 1.18635438e-09] [ 3.78114209e-10 -4.18652602e-10 1.18635438e-09] [-4.18652602e-10 -3.78114209e-10 -1.18635438e-09] [ 4.18652602e-10 3.78114209e-10 -1.18635438e-09] [-3.78114209e-10 4.18652602e-10 1.18635438e-09] [ 3.78114209e-10 -4.18652602e-10 1.18635438e-09] [ 5.69131854e-10 2.11286709e-10 -1.04874117e-09] [-5.69131854e-10 -2.11286709e-10 -1.04874117e-09] [ 2.11286709e-10 -5.69131854e-10 1.04874117e-09] [-2.11286709e-10 5.69131854e-10 1.04874117e-09] [ 5.69131854e-10 2.11286709e-10 -1.04874117e-09] [-5.69131854e-10 -2.11286709e-10 -1.04874117e-09] [ 2.11286709e-10 -5.69131854e-10 1.04874117e-09] [-2.11286709e-10 5.69131854e-10 1.04874117e-09] [-4.24509002e-10 -1.06461255e-09 -3.78727714e-10] [ 4.24509002e-10 1.06461255e-09 -3.78727714e-10] [-1.06461255e-09 4.24509002e-10 3.78727714e-10] [ 1.06461255e-09 -4.24509002e-10 3.78727714e-10] [-4.24509002e-10 -1.06461255e-09 -3.78727714e-10] [ 4.24509002e-10 1.06461255e-09 -3.78727714e-10] [-1.06461255e-09 4.24509002e-10 3.78727714e-10] [ 1.06461255e-09 -4.24509002e-10 3.78727714e-10] [-6.80799329e-10 4.31899640e-10 -1.27406392e-09] [ 6.80799329e-10 -4.31899640e-10 -1.27406392e-09] [ 4.31899640e-10 6.80799329e-10 1.27406392e-09] [-4.31899640e-10 -6.80799329e-10 1.27406392e-09] [-6.80799329e-10 4.31899640e-10 -1.27406392e-09] [ 6.80799329e-10 -4.31899640e-10 -1.27406392e-09] [ 4.31899640e-10 6.80799329e-10 1.27406392e-09] [-4.31899640e-10 -6.80799329e-10 1.27406392e-09]] stress = [-1.84284229e-11 -1.84284229e-11 -2.44887212e-12 1.78613568e-29 5.17286956e-34 -1.19747646e-34] energy per atom = -7.751360136147856 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB3_tI32_82_g_3g, while relaxed is AB3_tI32_121_f_g2i. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.