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 09:14:56 -202.868767 10.1632 BFGS: 1 09:14:56 -204.873808 9.8983 BFGS: 2 09:14:56 -206.528326 9.6635 BFGS: 3 09:14:56 -208.040237 9.4397 BFGS: 4 09:14:56 -209.466011 9.2223 BFGS: 5 09:14:56 -210.829221 9.0095 BFGS: 6 09:14:56 -212.142010 8.8005 BFGS: 7 09:14:56 -213.411483 8.5948 BFGS: 8 09:14:56 -214.642169 8.3922 BFGS: 9 09:14:56 -215.837149 8.1924 BFGS: 10 09:14:56 -216.998630 7.9954 BFGS: 11 09:14:56 -218.128265 7.8011 BFGS: 12 09:14:56 -219.227339 7.6094 BFGS: 13 09:14:56 -220.296887 7.4202 BFGS: 14 09:14:56 -221.337767 7.2335 BFGS: 15 09:14:56 -222.350709 7.0492 BFGS: 16 09:14:56 -223.336352 6.8674 BFGS: 17 09:14:56 -224.295265 6.6879 BFGS: 18 09:14:56 -225.227966 6.5107 BFGS: 19 09:14:57 -226.134930 6.3359 BFGS: 20 09:14:57 -227.016604 6.1633 BFGS: 21 09:14:57 -227.873408 5.9931 BFGS: 22 09:14:57 -228.705744 5.8250 BFGS: 23 09:14:57 -229.513997 5.6591 BFGS: 24 09:14:57 -230.298542 5.4955 BFGS: 25 09:14:57 -231.059746 5.3339 BFGS: 26 09:14:57 -231.797965 5.1745 BFGS: 27 09:14:57 -232.513552 5.0173 BFGS: 28 09:14:57 -233.206858 4.8621 BFGS: 29 09:14:57 -233.878232 4.7089 BFGS: 30 09:14:57 -234.528024 4.5578 BFGS: 31 09:14:57 -235.156605 4.4086 BFGS: 32 09:14:57 -235.764370 4.2613 BFGS: 33 09:14:57 -236.351754 4.1157 BFGS: 34 09:14:57 -236.919240 3.9718 BFGS: 35 09:14:57 -237.467390 3.8293 BFGS: 36 09:14:57 -237.996887 3.6882 BFGS: 37 09:14:57 -238.508603 3.5481 BFGS: 38 09:14:57 -239.003737 3.4085 BFGS: 39 09:14:57 -239.484045 3.2687 BFGS: 40 09:14:57 -239.952312 3.1278 BFGS: 41 09:14:57 -240.413272 2.9843 BFGS: 42 09:14:57 -240.874558 2.8362 BFGS: 43 09:14:57 -241.343669 2.6831 BFGS: 44 09:14:57 -241.750015 2.5475 BFGS: 45 09:14:57 -242.122326 2.4191 BFGS: 46 09:14:57 -242.477224 2.2928 BFGS: 47 09:14:57 -242.817581 2.1680 BFGS: 48 09:14:57 -243.144491 2.0446 BFGS: 49 09:14:57 -243.458948 1.9225 BFGS: 50 09:14:57 -243.762052 1.8044 BFGS: 51 09:14:57 -244.055017 1.6958 BFGS: 52 09:14:57 -244.339210 1.5886 BFGS: 53 09:14:57 -244.616078 1.4828 BFGS: 54 09:14:57 -244.887244 1.3783 BFGS: 55 09:14:57 -245.154803 1.3365 BFGS: 56 09:14:57 -245.421829 1.3475 BFGS: 57 09:14:57 -245.692960 1.3302 BFGS: 58 09:14:57 -245.974900 1.2684 BFGS: 59 09:14:57 -246.276364 1.1422 BFGS: 60 09:14:57 -246.604324 0.9428 BFGS: 61 09:14:57 -246.947007 0.6860 BFGS: 62 09:14:57 -247.262502 0.5857 BFGS: 63 09:14:57 -247.538951 0.5014 BFGS: 64 09:14:57 -247.756048 0.4150 BFGS: 65 09:14:57 -247.906126 0.3265 BFGS: 66 09:14:57 -247.984762 0.2348 BFGS: 67 09:14:57 -248.003833 0.1872 BFGS: 68 09:14:57 -248.012895 0.1512 BFGS: 69 09:14:57 -248.023101 0.1189 BFGS: 70 09:14:57 -248.026573 0.1149 BFGS: 71 09:14:57 -248.028827 0.1159 BFGS: 72 09:14:57 -248.030126 0.1151 BFGS: 73 09:14:57 -248.031568 0.1096 BFGS: 74 09:14:57 -248.032523 0.1018 BFGS: 75 09:14:57 -248.033219 0.0931 BFGS: 76 09:14:57 -248.033656 0.0872 BFGS: 77 09:14:57 -248.034098 0.0813 BFGS: 78 09:14:57 -248.034533 0.0773 BFGS: 79 09:14:57 -248.035068 0.0747 BFGS: 80 09:14:57 -248.035599 0.0741 BFGS: 81 09:14:57 -248.036260 0.0743 BFGS: 82 09:14:57 -248.037096 0.0740 BFGS: 83 09:14:57 -248.038034 0.0722 BFGS: 84 09:14:57 -248.038789 0.0690 BFGS: 85 09:14:57 -248.039237 0.0663 BFGS: 86 09:14:57 -248.039480 0.0655 BFGS: 87 09:14:57 -248.039623 0.0661 BFGS: 88 09:14:57 -248.039701 0.0673 BFGS: 89 09:14:57 -248.039744 0.0682 BFGS: 90 09:14:57 -248.039772 0.0684 BFGS: 91 09:14:57 -248.039791 0.0680 BFGS: 92 09:14:57 -248.039803 0.0674 BFGS: 93 09:14:57 -248.039811 0.0667 BFGS: 94 09:14:57 -248.039817 0.0663 BFGS: 95 09:14:57 -248.039823 0.0660 BFGS: 96 09:14:57 -248.039826 0.0661 BFGS: 97 09:14:57 -248.039829 0.0663 BFGS: 98 09:14:57 -248.039830 0.0665 BFGS: 99 09:14:57 -248.039832 0.0666 BFGS: 100 09:14:57 -248.039833 0.0667 BFGS: 101 09:14:58 -248.039834 0.0666 BFGS: 102 09:14:58 -248.039834 0.0665 BFGS: 103 09:14:58 -248.039835 0.0663 BFGS: 104 09:14:58 -248.039835 0.0663 BFGS: 105 09:14:58 -248.039835 0.0662 BFGS: 106 09:14:58 -248.039835 0.0662 BFGS: 107 09:14:58 -248.039835 0.0663 BFGS: 108 09:14:58 -248.039835 0.0663 BFGS: 109 09:14:58 -248.039835 0.0663 BFGS: 110 09:14:58 -248.039835 0.0664 BFGS: 111 09:14:58 -248.039835 0.0664 BFGS: 112 09:14:58 -248.039835 0.0664 BFGS: 113 09:14:58 -248.039835 0.0664 BFGS: 114 09:14:58 -248.039835 0.0663 BFGS: 115 09:14:58 -248.039835 0.0663 BFGS: 116 09:14:58 -248.039835 0.0663 BFGS: 117 09:14:58 -248.039835 0.0663 BFGS: 118 09:14:58 -248.039835 0.0663 BFGS: 119 09:14:58 -248.039835 0.0663 BFGS: 120 09:14:58 -248.039835 0.0663 BFGS: 121 09:14:58 -248.039835 0.0663 BFGS: 122 09:14:58 -248.039835 0.0663 BFGS: 123 09:14:58 -248.039835 0.0663 BFGS: 124 09:14:58 -248.039835 0.0663 BFGS: 125 09:14:58 -248.039835 0.0663 BFGS: 126 09:14:58 -248.039835 0.0663 BFGS: 127 09:14:58 -248.039835 0.0663 BFGS: 128 09:14:58 -248.039835 0.0664 BFGS: 129 09:14:58 -248.039835 0.0664 BFGS: 130 09:14:58 -248.039835 0.0664 BFGS: 131 09:14:58 -248.039835 0.0664 BFGS: 132 09:14:58 -248.039836 0.0664 BFGS: 133 09:14:58 -248.039836 0.0664 BFGS: 134 09:14:59 -248.039836 0.0664 BFGS: 135 09:14:59 -248.039838 0.0664 BFGS: 136 09:14:59 -248.039843 0.0664 BFGS: 137 09:14:59 -248.039854 0.0663 BFGS: 138 09:14:59 -248.039883 0.0658 BFGS: 139 09:14:59 -248.039959 0.0645 BFGS: 140 09:14:59 -248.040148 0.0612 BFGS: 141 09:14:59 -248.040587 0.0531 BFGS: 142 09:14:59 -248.041438 0.0652 BFGS: 143 09:14:59 -248.042567 0.0594 BFGS: 144 09:14:59 -248.043320 0.0300 BFGS: 145 09:14:59 -248.043508 0.0062 BFGS: 146 09:14:59 -248.043524 0.0007 BFGS: 147 09:14:59 -248.043524 0.0001 BFGS: 148 09:14:59 -248.043524 0.0001 BFGS: 149 09:14:59 -248.043524 0.0000 BFGS: 150 09:14:59 -248.043524 0.0000 BFGS: 151 09:14:59 -248.043524 0.0000 BFGS: 152 09:14:59 -248.043524 0.0000 BFGS: 153 09:14:59 -248.043524 0.0000 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.