element(s): ['C', 'N'] AFLOW prototype label: A3B4_cI28_220_a_c Parameter names: ['a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.4491', '0.21602395'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'N'] representative atom coordinates = [[0.375 0. 0.25 ] [0.21602395 0.21602395 0.21602395]] spacegroup = 220 cell = [[5.4491, 0, 0], [0, 5.4491, 0], [0, 0, 5.4491]] ========================================= Step Time Energy fmax BFGS: 0 01:18:11 -545.758813 13.3742 BFGS: 1 01:18:11 -547.734735 12.9579 BFGS: 2 01:18:11 -549.647149 12.5360 BFGS: 3 01:18:11 -551.500822 12.1123 BFGS: 4 01:18:11 -553.306382 11.7093 BFGS: 5 01:18:11 -555.078314 11.3035 BFGS: 6 01:18:11 -556.837910 10.9214 BFGS: 7 01:18:11 -558.607812 10.5690 BFGS: 8 01:18:11 -560.388731 10.2326 BFGS: 9 01:18:11 -562.207509 9.9275 BFGS: 10 01:18:11 -564.102803 9.6735 BFGS: 11 01:18:11 -566.127774 9.4965 BFGS: 12 01:18:11 -568.349230 9.4282 BFGS: 13 01:18:11 -570.839429 9.5021 BFGS: 14 01:18:12 -573.658171 9.7453 BFGS: 15 01:18:12 -576.829680 10.1682 BFGS: 16 01:18:12 -580.327457 10.7571 BFGS: 17 01:18:12 -584.079569 11.4754 BFGS: 18 01:18:12 -587.992678 12.2736 BFGS: 19 01:18:12 -591.979494 13.1019 BFGS: 20 01:18:12 -595.975993 13.9197 BFGS: 21 01:18:12 -599.946005 14.6995 BFGS: 22 01:18:12 -603.877705 15.4279 BFGS: 23 01:18:12 -607.776555 16.1028 BFGS: 24 01:18:12 -611.657512 16.7301 BFGS: 25 01:18:12 -615.538576 17.3195 BFGS: 26 01:18:12 -619.436776 17.8810 BFGS: 27 01:18:12 -623.366425 18.4234 BFGS: 28 01:18:12 -627.338843 18.9540 BFGS: 29 01:18:12 -631.362748 19.4780 BFGS: 30 01:18:12 -635.444864 19.9994 BFGS: 31 01:18:12 -639.590483 20.5210 BFGS: 32 01:18:12 -643.803923 21.0450 BFGS: 33 01:18:12 -648.088859 21.5728 BFGS: 34 01:18:13 -652.453673 22.1342 BFGS: 35 01:18:13 -656.907795 22.7077 BFGS: 36 01:18:13 -661.446797 23.2609 BFGS: 37 01:18:13 -666.065057 23.8180 BFGS: 38 01:18:13 -670.767726 24.3819 BFGS: 39 01:18:13 -675.558529 24.9538 BFGS: 40 01:18:13 -680.440795 25.5698 BFGS: 41 01:18:13 -685.420915 26.1865 BFGS: 42 01:18:13 -690.499808 26.7846 BFGS: 43 01:18:13 -695.680486 27.3949 BFGS: 44 01:18:13 -700.964338 28.0166 BFGS: 45 01:18:13 -706.353588 28.6495 BFGS: 46 01:18:13 -711.850806 29.2938 BFGS: 47 01:18:13 -717.458709 29.9497 BFGS: 48 01:18:13 -723.182228 30.6464 BFGS: 49 01:18:13 -729.039029 31.3351 BFGS: 50 01:18:13 -735.008223 32.0307 BFGS: 51 01:18:13 -741.097204 32.7366 BFGS: 52 01:18:13 -747.312396 33.4725 BFGS: 53 01:18:14 -753.677581 34.2500 BFGS: 54 01:18:14 -760.190642 35.0100 BFGS: 55 01:18:14 -766.823956 35.7724 BFGS: 56 01:18:14 -773.590413 36.5675 BFGS: 57 01:18:14 -780.494770 37.3482 BFGS: 58 01:18:14 -787.543177 38.1418 BFGS: 59 01:18:14 -794.737470 38.9473 BFGS: 60 01:18:14 -802.079883 39.7643 BFGS: 61 01:18:14 -809.572684 40.5923 BFGS: 62 01:18:14 -817.218021 41.4307 BFGS: 63 01:18:14 -825.017846 42.2788 BFGS: 64 01:18:14 -832.978043 43.1661 BFGS: 65 01:18:14 -841.094417 44.0306 BFGS: 66 01:18:14 -849.370646 44.9030 BFGS: 67 01:18:14 -857.806578 45.7817 BFGS: 68 01:18:14 -866.402040 46.6653 BFGS: 69 01:18:14 -875.156478 47.5523 BFGS: 70 01:18:15 -884.068783 48.4410 BFGS: 71 01:18:15 -893.137174 49.3299 BFGS: 72 01:18:15 -902.359110 50.2169 BFGS: 73 01:18:15 -911.732842 51.1305 BFGS: 74 01:18:15 -921.232046 51.9991 BFGS: 75 01:18:15 -930.886495 52.8892 BFGS: 76 01:18:15 -940.681388 53.7752 BFGS: 77 01:18:15 -950.623007 54.7159 BFGS: 78 01:18:15 -960.731937 55.5604 BFGS: 79 01:18:15 -970.931887 56.3784 BFGS: 80 01:18:15 -981.223192 57.1714 BFGS: 81 01:18:15 -991.599404 57.9386 BFGS: 82 01:18:15 -1002.051505 58.7089 BFGS: 83 01:18:15 -1012.559722 59.4535 BFGS: 84 01:18:16 -1023.125821 60.1288 BFGS: 85 01:18:16 -1033.737595 60.7719 BFGS: 86 01:18:16 -1044.379985 61.3801 BFGS: 87 01:18:16 -1055.046730 61.9832 BFGS: 88 01:18:16 -1065.745730 62.5235 BFGS: 89 01:18:16 -1076.427174 63.0208 BFGS: 90 01:18:16 -1087.091722 63.4772 BFGS: 91 01:18:16 -1097.742770 63.9571 BFGS: 92 01:18:16 -1108.388472 64.3770 BFGS: 93 01:18:16 -1118.991858 64.7149 BFGS: 94 01:18:16 -1129.574118 65.0162 BFGS: 95 01:18:16 -1140.129340 65.2804 BFGS: 96 01:18:16 -1150.655221 65.5075 BFGS: 97 01:18:16 -1161.150754 65.6979 BFGS: 98 01:18:17 -1171.615279 65.8518 BFGS: 99 01:18:17 -1182.048066 65.9692 BFGS: 100 01:18:17 -1192.451048 66.0822 BFGS: 101 01:18:17 -1202.824020 66.2105 BFGS: 102 01:18:17 -1213.189947 66.2215 BFGS: 103 01:18:17 -1223.385949 66.1716 BFGS: 104 01:18:17 -1233.842581 66.1333 BFGS: 105 01:18:17 -1243.959690 66.0055 BFGS: 106 01:18:17 -1254.262891 65.8740 BFGS: 107 01:18:17 -1264.382982 65.6784 BFGS: 108 01:18:17 -1274.548590 65.4867 BFGS: 109 01:18:17 -1284.607581 65.2088 BFGS: 110 01:18:17 -1294.647371 64.8899 BFGS: 111 01:18:17 -1304.589497 64.5173 BFGS: 112 01:18:17 -1314.490929 64.0981 BFGS: 113 01:18:18 -1324.282763 63.6215 BFGS: 114 01:18:18 -1334.022620 63.0939 BFGS: 115 01:18:18 -1343.630794 62.5365 BFGS: 116 01:18:18 -1353.203178 61.8937 BFGS: 117 01:18:18 -1362.563544 61.1756 BFGS: 118 01:18:18 -1371.949146 60.4082 BFGS: 119 01:18:18 -1380.989063 59.5895 BFGS: 120 01:18:18 -1390.212211 58.6914 BFGS: 121 01:18:18 -1398.861979 57.6756 BFGS: 122 01:18:18 -1407.834405 56.6275 BFGS: 123 01:18:18 -1416.189184 55.4993 BFGS: 124 01:18:18 -1424.703258 54.2725 BFGS: 125 01:18:19 -1432.770301 52.9370 BFGS: 126 01:18:19 -1440.792830 51.5196 BFGS: 127 01:18:19 -1448.469077 50.0315 BFGS: 128 01:18:19 -1456.005042 48.4126 BFGS: 129 01:18:19 -1463.193661 46.6834 BFGS: 130 01:18:19 -1470.188553 44.8454 BFGS: 131 01:18:19 -1476.816212 42.9537 BFGS: 132 01:18:19 -1483.203262 40.8785 BFGS: 133 01:18:19 -1489.221255 38.6770 BFGS: 134 01:18:19 -1494.943197 36.3420 BFGS: 135 01:18:19 -1500.236095 33.8721 BFGS: 136 01:18:19 -1505.232890 31.3367 BFGS: 137 01:18:20 -1509.705554 28.6154 BFGS: 138 01:18:20 -1513.924948 25.7122 BFGS: 139 01:18:20 -1517.471914 22.6536 BFGS: 140 01:18:20 -1520.777577 19.3605 BFGS: 141 01:18:20 -1523.373096 15.9625 BFGS: 142 01:18:20 -1525.566073 12.3127 BFGS: 143 01:18:20 -1527.117972 8.5244 BFGS: 144 01:18:20 -1528.117969 4.4839 BFGS: 145 01:18:20 -1528.473565 0.6282 BFGS: 146 01:18:20 -1528.476884 0.4135 BFGS: 147 01:18:20 -1528.478469 0.0061 BFGS: 148 01:18:20 -1528.478470 0.0005 BFGS: 149 01:18:21 -1528.478470 0.0000 BFGS: 150 01:18:21 -1528.478470 0.0000 BFGS: 151 01:18:21 -1528.478470 0.0000 Minimization converged after 151 steps. Maximum force component: 1.030896845165723e-10 eV/Angstrom Maximum stress component: 3.6786606028748415e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[3.75000000e-01 0.00000000e+00 2.50000000e-01] [1.25000000e-01 0.00000000e+00 7.50000000e-01] [6.25000000e-01 5.00000000e-01 2.50000000e-01] [8.75000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 3.75000000e-01 1.14480651e-33] [7.50000000e-01 1.25000000e-01 2.09881193e-33] [2.50000000e-01 6.25000000e-01 5.00000000e-01] [7.50000000e-01 8.75000000e-01 5.00000000e-01] [5.93235950e-33 2.50000000e-01 3.75000000e-01] [0.00000000e+00 7.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [5.00000000e-01 7.50000000e-01 8.75000000e-01] [3.33368137e-01 3.33368137e-01 3.33368137e-01] [1.66631863e-01 6.66631863e-01 8.33368137e-01] [6.66631863e-01 8.33368137e-01 1.66631863e-01] [8.33368137e-01 1.66631863e-01 6.66631863e-01] [5.83368137e-01 5.83368137e-01 5.83368137e-01] [9.16631863e-01 4.16631863e-01 8.33681371e-02] [8.33681371e-02 9.16631863e-01 4.16631863e-01] [4.16631863e-01 8.33681371e-02 9.16631863e-01] [8.33368137e-01 8.33368137e-01 8.33368137e-01] [6.66631863e-01 1.66631863e-01 3.33368137e-01] [1.66631863e-01 3.33368137e-01 6.66631863e-01] [3.33368137e-01 6.66631863e-01 1.66631863e-01] [8.33681371e-02 8.33681371e-02 8.33681371e-02] [4.16631863e-01 9.16631863e-01 5.83368137e-01] [5.83368137e-01 4.16631863e-01 9.16631863e-01] [9.16631863e-01 5.83368137e-01 4.16631863e-01]] cellpar = Cell([[4.037566038639543, -2.7762612710439083e-32, 4.082966076287952e-35], [5.402653281501639e-32, 4.037566038639543, 1.8665326689309366e-17], [3.632387469953998e-33, 1.8665326689309375e-17, 4.037566038639543]]) forces = [[ 4.24677067e-29 1.27403120e-29 -1.27403120e-29] [-3.82209360e-29 4.31914164e-46 9.34289547e-29] [ 2.97273947e-29 -1.96324620e-47 -4.24677067e-30] [ 1.69870827e-29 -1.16804479e-61 1.71780923e-64] [-1.69870827e-29 8.49354133e-30 4.24677067e-29] [ 1.27403120e-29 -8.49354133e-30 4.24677067e-30] [-3.39741653e-29 7.85298480e-47 1.69870827e-29] [ 1.59253900e-29 -3.92649240e-47 -8.49354133e-30] [ 3.39741653e-29 -1.27403120e-29 3.39741653e-29] [ 8.49354133e-30 2.12338533e-29 -2.54806240e-29] [ 4.58427740e-61 3.39741653e-29 4.24677067e-30] [-1.27403120e-29 4.24677067e-30 1.96324620e-47] [-1.03089685e-10 -1.03089685e-10 -1.03089685e-10] [ 1.03089685e-10 1.03089685e-10 -1.03089685e-10] [ 1.03089685e-10 -1.03089685e-10 1.03089685e-10] [-1.03089685e-10 1.03089685e-10 1.03089685e-10] [-1.03089685e-10 -1.03089685e-10 -1.03089685e-10] [ 1.03089685e-10 1.03089685e-10 -1.03089685e-10] [-1.03089685e-10 1.03089685e-10 1.03089685e-10] [ 1.03089685e-10 -1.03089685e-10 1.03089685e-10] [-1.03089685e-10 -1.03089685e-10 -1.03089685e-10] [ 1.03089685e-10 1.03089685e-10 -1.03089685e-10] [ 1.03089685e-10 -1.03089685e-10 1.03089685e-10] [-1.03089685e-10 1.03089685e-10 1.03089685e-10] [-1.03089685e-10 -1.03089685e-10 -1.03089685e-10] [ 1.03089685e-10 1.03089685e-10 -1.03089685e-10] [-1.03089685e-10 1.03089685e-10 1.03089685e-10] [ 1.03089685e-10 -1.03089685e-10 1.03089685e-10]] stress = [-3.67866060e-12 -3.67866060e-12 -3.67866060e-12 1.49926387e-28 -1.29041644e-31 2.01403175e-48] energy per atom = -54.58851676919328 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0