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_001 ==== 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 11:44:17 -202.868767 10.163197 BFGS: 1 11:44:17 -204.873808 9.898329 BFGS: 2 11:44:17 -206.528326 9.663519 BFGS: 3 11:44:17 -208.040237 9.439748 BFGS: 4 11:44:17 -209.466011 9.222343 BFGS: 5 11:44:17 -210.829221 9.009546 BFGS: 6 11:44:17 -212.142010 8.800527 BFGS: 7 11:44:17 -213.411483 8.594836 BFGS: 8 11:44:17 -214.642169 8.392201 BFGS: 9 11:44:17 -215.837149 8.192447 BFGS: 10 11:44:17 -216.998630 7.995450 BFGS: 11 11:44:17 -218.128265 7.801119 BFGS: 12 11:44:17 -219.227339 7.609383 BFGS: 13 11:44:18 -220.296887 7.420185 BFGS: 14 11:44:18 -221.337767 7.233474 BFGS: 15 11:44:18 -222.350709 7.049210 BFGS: 16 11:44:18 -223.336352 6.867353 BFGS: 17 11:44:18 -224.295265 6.687869 BFGS: 18 11:44:18 -225.227966 6.510727 BFGS: 19 11:44:18 -226.134930 6.335895 BFGS: 20 11:44:18 -227.016604 6.163347 BFGS: 21 11:44:18 -227.873408 5.993053 BFGS: 22 11:44:18 -228.705744 5.824990 BFGS: 23 11:44:18 -229.513997 5.659131 BFGS: 24 11:44:18 -230.298542 5.495452 BFGS: 25 11:44:18 -231.059746 5.333930 BFGS: 26 11:44:18 -231.797965 5.174541 BFGS: 27 11:44:18 -232.513552 5.017262 BFGS: 28 11:44:18 -233.206858 4.862070 BFGS: 29 11:44:18 -233.878232 4.708938 BFGS: 30 11:44:18 -234.528024 4.557813 BFGS: 31 11:44:18 -235.156605 4.408624 BFGS: 32 11:44:18 -235.764370 4.261290 BFGS: 33 11:44:18 -236.351754 4.115716 BFGS: 34 11:44:18 -236.919240 3.971786 BFGS: 35 11:44:18 -237.467390 3.829350 BFGS: 36 11:44:18 -237.996887 3.688203 BFGS: 37 11:44:18 -238.508603 3.548053 BFGS: 38 11:44:18 -239.003737 3.408466 BFGS: 39 11:44:18 -239.484045 3.268710 BFGS: 40 11:44:18 -239.952312 3.127805 BFGS: 41 11:44:19 -240.413272 2.984275 BFGS: 42 11:44:19 -240.874558 2.836196 BFGS: 43 11:44:19 -241.343669 2.683102 BFGS: 44 11:44:19 -241.750015 2.547535 BFGS: 45 11:44:19 -242.122326 2.419077 BFGS: 46 11:44:19 -242.477224 2.292792 BFGS: 47 11:44:19 -242.817581 2.168010 BFGS: 48 11:44:19 -243.144491 2.044606 BFGS: 49 11:44:19 -243.458948 1.922526 BFGS: 50 11:44:19 -243.762052 1.804404 BFGS: 51 11:44:19 -244.055017 1.695786 BFGS: 52 11:44:19 -244.339210 1.588621 BFGS: 53 11:44:19 -244.616078 1.482847 BFGS: 54 11:44:19 -244.887244 1.378349 BFGS: 55 11:44:19 -245.154803 1.336458 BFGS: 56 11:44:19 -245.421829 1.347478 BFGS: 57 11:44:19 -245.692960 1.330191 BFGS: 58 11:44:19 -245.974900 1.268416 BFGS: 59 11:44:19 -246.276364 1.142176 BFGS: 60 11:44:19 -246.604324 0.942800 BFGS: 61 11:44:19 -246.947007 0.685968 BFGS: 62 11:44:19 -247.262502 0.585666 BFGS: 63 11:44:19 -247.538951 0.501382 BFGS: 64 11:44:19 -247.756048 0.415033 BFGS: 65 11:44:19 -247.906126 0.326468 BFGS: 66 11:44:19 -247.984762 0.234762 BFGS: 67 11:44:20 -248.003833 0.187214 BFGS: 68 11:44:20 -248.012895 0.151249 BFGS: 69 11:44:20 -248.023101 0.118861 BFGS: 70 11:44:20 -248.026573 0.114869 BFGS: 71 11:44:20 -248.028827 0.115916 BFGS: 72 11:44:20 -248.030126 0.115083 BFGS: 73 11:44:20 -248.031568 0.109611 BFGS: 74 11:44:20 -248.032523 0.101789 BFGS: 75 11:44:20 -248.033219 0.093150 BFGS: 76 11:44:20 -248.033656 0.087153 BFGS: 77 11:44:20 -248.034098 0.081266 BFGS: 78 11:44:20 -248.034533 0.077279 BFGS: 79 11:44:20 -248.035068 0.074655 BFGS: 80 11:44:20 -248.035599 0.074062 BFGS: 81 11:44:20 -248.036260 0.074269 BFGS: 82 11:44:20 -248.037096 0.074034 BFGS: 83 11:44:20 -248.038034 0.072190 BFGS: 84 11:44:20 -248.038789 0.068974 BFGS: 85 11:44:20 -248.039237 0.066332 BFGS: 86 11:44:20 -248.039480 0.065488 BFGS: 87 11:44:20 -248.039623 0.066132 BFGS: 88 11:44:20 -248.039701 0.067330 BFGS: 89 11:44:20 -248.039744 0.068160 BFGS: 90 11:44:20 -248.039772 0.068363 BFGS: 91 11:44:20 -248.039791 0.068000 BFGS: 92 11:44:20 -248.039803 0.067360 BFGS: 93 11:44:21 -248.039811 0.066740 BFGS: 94 11:44:21 -248.039817 0.066268 BFGS: 95 11:44:21 -248.039823 0.066044 BFGS: 96 11:44:21 -248.039826 0.066093 BFGS: 97 11:44:21 -248.039829 0.066282 BFGS: 98 11:44:21 -248.039830 0.066483 BFGS: 99 11:44:21 -248.039832 0.066630 BFGS: 100 11:44:21 -248.039833 0.066664 BFGS: 101 11:44:21 -248.039834 0.066575 BFGS: 102 11:44:21 -248.039834 0.066452 BFGS: 103 11:44:21 -248.039835 0.066342 BFGS: 104 11:44:21 -248.039835 0.066261 BFGS: 105 11:44:21 -248.039835 0.066218 BFGS: 106 11:44:21 -248.039835 0.066233 BFGS: 107 11:44:21 -248.039835 0.066278 BFGS: 108 11:44:21 -248.039835 0.066319 BFGS: 109 11:44:21 -248.039835 0.066349 BFGS: 110 11:44:21 -248.039835 0.066365 BFGS: 111 11:44:21 -248.039835 0.066373 BFGS: 112 11:44:21 -248.039835 0.066368 BFGS: 113 11:44:21 -248.039835 0.066353 BFGS: 114 11:44:21 -248.039835 0.066340 BFGS: 115 11:44:21 -248.039835 0.066331 BFGS: 116 11:44:21 -248.039835 0.066329 BFGS: 117 11:44:21 -248.039835 0.066330 BFGS: 118 11:44:21 -248.039835 0.066332 BFGS: 119 11:44:21 -248.039835 0.066335 BFGS: 120 11:44:22 -248.039835 0.066336 BFGS: 121 11:44:22 -248.039835 0.066338 BFGS: 122 11:44:22 -248.039835 0.066338 BFGS: 123 11:44:22 -248.039835 0.066339 BFGS: 124 11:44:22 -248.039835 0.066340 BFGS: 125 11:44:22 -248.039835 0.066341 BFGS: 126 11:44:22 -248.039835 0.066343 BFGS: 127 11:44:22 -248.039835 0.066347 BFGS: 128 11:44:22 -248.039835 0.066351 BFGS: 129 11:44:22 -248.039835 0.066357 BFGS: 130 11:44:22 -248.039835 0.066366 BFGS: 131 11:44:22 -248.039835 0.066377 BFGS: 132 11:44:22 -248.039836 0.066392 BFGS: 133 11:44:22 -248.039836 0.066410 BFGS: 134 11:44:22 -248.039836 0.066430 BFGS: 135 11:44:22 -248.039838 0.066441 BFGS: 136 11:44:22 -248.039843 0.066416 BFGS: 137 11:44:22 -248.039854 0.066279 BFGS: 138 11:44:22 -248.039883 0.065829 BFGS: 139 11:44:22 -248.039959 0.064550 BFGS: 140 11:44:22 -248.040148 0.061187 BFGS: 141 11:44:22 -248.040587 0.053106 BFGS: 142 11:44:22 -248.041438 0.065169 BFGS: 143 11:44:22 -248.042567 0.059397 BFGS: 144 11:44:22 -248.043320 0.030012 BFGS: 145 11:44:22 -248.043508 0.006176 BFGS: 146 11:44:22 -248.043524 0.000742 BFGS: 147 11:44:22 -248.043524 0.000126 BFGS: 148 11:44:23 -248.043524 0.000064 BFGS: 149 11:44:23 -248.043524 0.000014 BFGS: 150 11:44:23 -248.043524 0.000003 BFGS: 151 11:44:23 -248.043524 0.000000 BFGS: 152 11:44:23 -248.043524 0.000000 BFGS: 153 11:44:23 -248.043524 0.000000 Minimization converged after 153 steps. Maximum force component: 1.2732022246393635e-09 eV/Angstrom Maximum stress component: 1.840903030254822e-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 8.81084153e-13 2.50000000e-01] [2.07237392e-01 1.00000000e+00 2.50000000e-01] [8.81302525e-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] [5.36890591e-12 1.38605105e-01 2.50000000e-01] [8.61394895e-01 5.36870372e-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([[9.84346488813043, 7.406805916046939e-07, -2.532214653267178e-25], [-7.406805916046924e-07, 9.84346488813041, 3.649171118712318e-18], [-9.671732686192405e-27, 1.77316366834805e-18, 4.841909154398628]]) forces = [[-4.18179520e-10 -3.78001550e-10 -1.18586082e-09] [ 4.18179520e-10 3.78001550e-10 -1.18586082e-09] [-3.78001550e-10 4.18179520e-10 1.18586082e-09] [ 3.78001550e-10 -4.18179520e-10 1.18586082e-09] [-4.18179520e-10 -3.78001550e-10 -1.18586082e-09] [ 4.18179520e-10 3.78001550e-10 -1.18586082e-09] [-3.78001550e-10 4.18179520e-10 1.18586082e-09] [ 3.78001550e-10 -4.18179520e-10 1.18586082e-09] [ 5.68719897e-10 2.11568285e-10 -1.04820930e-09] [-5.68719897e-10 -2.11568285e-10 -1.04820930e-09] [ 2.11568285e-10 -5.68719897e-10 1.04820930e-09] [-2.11568285e-10 5.68719897e-10 1.04820930e-09] [ 5.68719897e-10 2.11568285e-10 -1.04820930e-09] [-5.68719897e-10 -2.11568285e-10 -1.04820930e-09] [ 2.11568285e-10 -5.68719897e-10 1.04820930e-09] [-2.11568285e-10 5.68719897e-10 1.04820930e-09] [-4.24631421e-10 -1.06416883e-09 -3.78383788e-10] [ 4.24631421e-10 1.06416883e-09 -3.78383788e-10] [-1.06416883e-09 4.24631421e-10 3.78383788e-10] [ 1.06416883e-09 -4.24631421e-10 3.78383788e-10] [-4.24631421e-10 -1.06416883e-09 -3.78383788e-10] [ 4.24631421e-10 1.06416883e-09 -3.78383788e-10] [-1.06416883e-09 4.24631421e-10 3.78383788e-10] [ 1.06416883e-09 -4.24631421e-10 3.78383788e-10] [-6.80254839e-10 4.31385505e-10 -1.27320222e-09] [ 6.80254839e-10 -4.31385505e-10 -1.27320222e-09] [ 4.31385505e-10 6.80254839e-10 1.27320222e-09] [-4.31385505e-10 -6.80254839e-10 1.27320222e-09] [-6.80254839e-10 4.31385505e-10 -1.27320222e-09] [ 6.80254839e-10 -4.31385505e-10 -1.27320222e-09] [ 4.31385505e-10 6.80254839e-10 1.27320222e-09] [-4.31385505e-10 -6.80254839e-10 1.27320222e-09]] stress = [-1.84090303e-11 -1.84090303e-11 -2.44194670e-12 7.63669148e-30 -2.06896567e-33 3.69223027e-33] energy per atom = -7.751360136147845 =============================================== 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.