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 11:14:11 -545.758813 13.374237 BFGS: 1 11:14:11 -547.734735 12.957926 BFGS: 2 11:14:12 -549.647149 12.536020 BFGS: 3 11:14:12 -551.500822 12.112298 BFGS: 4 11:14:12 -553.306382 11.709265 BFGS: 5 11:14:12 -555.078314 11.303518 BFGS: 6 11:14:12 -556.837910 10.921446 BFGS: 7 11:14:13 -558.607812 10.568991 BFGS: 8 11:14:13 -560.388731 10.232609 BFGS: 9 11:14:13 -562.207509 9.927521 BFGS: 10 11:14:14 -564.102803 9.673502 BFGS: 11 11:14:14 -566.127774 9.496514 BFGS: 12 11:14:14 -568.349230 9.428207 BFGS: 13 11:14:14 -570.839429 9.502064 BFGS: 14 11:14:14 -573.658171 9.745262 BFGS: 15 11:14:15 -576.829680 10.168184 BFGS: 16 11:14:15 -580.327457 10.757076 BFGS: 17 11:14:15 -584.079569 11.475358 BFGS: 18 11:14:15 -587.992678 12.273553 BFGS: 19 11:14:15 -591.979494 13.101905 BFGS: 20 11:14:15 -595.975993 13.919692 BFGS: 21 11:14:15 -599.946005 14.699539 BFGS: 22 11:14:16 -603.877705 15.427870 BFGS: 23 11:14:16 -607.776555 16.102764 BFGS: 24 11:14:16 -611.657512 16.730114 BFGS: 25 11:14:16 -615.538576 17.319482 BFGS: 26 11:14:16 -619.436776 17.880957 BFGS: 27 11:14:17 -623.366425 18.423428 BFGS: 28 11:14:17 -627.338843 18.953995 BFGS: 29 11:14:17 -631.362748 19.478016 BFGS: 30 11:14:17 -635.444864 19.999416 BFGS: 31 11:14:17 -639.590483 20.521048 BFGS: 32 11:14:17 -643.803923 21.044999 BFGS: 33 11:14:17 -648.088859 21.572833 BFGS: 34 11:14:18 -652.453673 22.134234 BFGS: 35 11:14:18 -656.907795 22.707743 BFGS: 36 11:14:18 -661.446797 23.260862 BFGS: 37 11:14:18 -666.065057 23.818027 BFGS: 38 11:14:18 -670.767726 24.381862 BFGS: 39 11:14:19 -675.558529 24.953775 BFGS: 40 11:14:19 -680.440795 25.569788 BFGS: 41 11:14:19 -685.420915 26.186457 BFGS: 42 11:14:19 -690.499808 26.784630 BFGS: 43 11:14:19 -695.680486 27.394911 BFGS: 44 11:14:20 -700.964338 28.016564 BFGS: 45 11:14:20 -706.353588 28.649485 BFGS: 46 11:14:20 -711.850806 29.293797 BFGS: 47 11:14:20 -717.458709 29.949692 BFGS: 48 11:14:20 -723.182228 30.646389 BFGS: 49 11:14:20 -729.039029 31.335087 BFGS: 50 11:14:20 -735.008223 32.030653 BFGS: 51 11:14:20 -741.097204 32.736649 BFGS: 52 11:14:20 -747.312396 33.472512 BFGS: 53 11:14:21 -753.677581 34.249999 BFGS: 54 11:14:21 -760.190642 35.009957 BFGS: 55 11:14:21 -766.823956 35.772404 BFGS: 56 11:14:21 -773.590413 36.567527 BFGS: 57 11:14:21 -780.494770 37.348229 BFGS: 58 11:14:21 -787.543177 38.141771 BFGS: 59 11:14:22 -794.737470 38.947327 BFGS: 60 11:14:22 -802.079883 39.764347 BFGS: 61 11:14:22 -809.572684 40.592324 BFGS: 62 11:14:22 -817.218021 41.430698 BFGS: 63 11:14:22 -825.017846 42.278825 BFGS: 64 11:14:22 -832.978043 43.166079 BFGS: 65 11:14:23 -841.094417 44.030623 BFGS: 66 11:14:23 -849.370646 44.903022 BFGS: 67 11:14:23 -857.806578 45.781719 BFGS: 68 11:14:23 -866.402040 46.665291 BFGS: 69 11:14:23 -875.156478 47.552264 BFGS: 70 11:14:23 -884.068783 48.441045 BFGS: 71 11:14:23 -893.137174 49.329895 BFGS: 72 11:14:24 -902.359110 50.216918 BFGS: 73 11:14:24 -911.732842 51.130527 BFGS: 74 11:14:24 -921.232046 51.999125 BFGS: 75 11:14:24 -930.886495 52.889242 BFGS: 76 11:14:24 -940.681388 53.775249 BFGS: 77 11:14:24 -950.623007 54.715950 BFGS: 78 11:14:25 -960.731937 55.560441 BFGS: 79 11:14:25 -970.931887 56.378423 BFGS: 80 11:14:25 -981.223192 57.171440 BFGS: 81 11:14:25 -991.599404 57.938582 BFGS: 82 11:14:25 -1002.051505 58.708941 BFGS: 83 11:14:25 -1012.559722 59.453497 BFGS: 84 11:14:25 -1023.125821 60.128789 BFGS: 85 11:14:26 -1033.737595 60.771909 BFGS: 86 11:14:26 -1044.379985 61.380074 BFGS: 87 11:14:26 -1055.046730 61.983190 BFGS: 88 11:14:26 -1065.745730 62.523509 BFGS: 89 11:14:26 -1076.427174 63.020798 BFGS: 90 11:14:26 -1087.091722 63.477156 BFGS: 91 11:14:27 -1097.742770 63.957087 BFGS: 92 11:14:27 -1108.388472 64.376956 BFGS: 93 11:14:27 -1118.991858 64.714903 BFGS: 94 11:14:27 -1129.574118 65.016215 BFGS: 95 11:14:27 -1140.129340 65.280371 BFGS: 96 11:14:27 -1150.655221 65.507524 BFGS: 97 11:14:27 -1161.150754 65.697948 BFGS: 98 11:14:28 -1171.615279 65.851825 BFGS: 99 11:14:28 -1182.048066 65.969177 BFGS: 100 11:14:28 -1192.451048 66.082204 BFGS: 101 11:14:28 -1202.824020 66.210503 BFGS: 102 11:14:28 -1213.189947 66.221457 BFGS: 103 11:14:28 -1223.385949 66.171569 BFGS: 104 11:14:29 -1233.842581 66.133273 BFGS: 105 11:14:29 -1243.959690 66.005484 BFGS: 106 11:14:29 -1254.262891 65.873974 BFGS: 107 11:14:29 -1264.382982 65.678439 BFGS: 108 11:14:29 -1274.548590 65.486658 BFGS: 109 11:14:29 -1284.607581 65.208799 BFGS: 110 11:14:30 -1294.647371 64.889853 BFGS: 111 11:14:30 -1304.589497 64.517311 BFGS: 112 11:14:30 -1314.490929 64.098099 BFGS: 113 11:14:30 -1324.282763 63.621486 BFGS: 114 11:14:30 -1334.022620 63.093858 BFGS: 115 11:14:30 -1343.630794 62.536541 BFGS: 116 11:14:31 -1353.203178 61.893681 BFGS: 117 11:14:31 -1362.563544 61.175601 BFGS: 118 11:14:31 -1371.949146 60.408188 BFGS: 119 11:14:31 -1380.989063 59.589526 BFGS: 120 11:14:31 -1390.212211 58.691367 BFGS: 121 11:14:32 -1398.861979 57.675586 BFGS: 122 11:14:32 -1407.834405 56.627512 BFGS: 123 11:14:32 -1416.189184 55.499262 BFGS: 124 11:14:32 -1424.703258 54.272497 BFGS: 125 11:14:33 -1432.770301 52.936953 BFGS: 126 11:14:33 -1440.792830 51.519632 BFGS: 127 11:14:33 -1448.469077 50.031462 BFGS: 128 11:14:34 -1456.005042 48.412615 BFGS: 129 11:14:34 -1463.193661 46.683358 BFGS: 130 11:14:34 -1470.188553 44.845413 BFGS: 131 11:14:34 -1476.816212 42.953724 BFGS: 132 11:14:35 -1483.203262 40.878480 BFGS: 133 11:14:35 -1489.221255 38.677037 BFGS: 134 11:14:35 -1494.943197 36.341963 BFGS: 135 11:14:35 -1500.236095 33.872090 BFGS: 136 11:14:36 -1505.232890 31.336729 BFGS: 137 11:14:36 -1509.705554 28.615381 BFGS: 138 11:14:36 -1513.924948 25.712180 BFGS: 139 11:14:37 -1517.471914 22.653638 BFGS: 140 11:14:37 -1520.777577 19.360479 BFGS: 141 11:14:37 -1523.373096 15.962476 BFGS: 142 11:14:38 -1525.566073 12.312708 BFGS: 143 11:14:38 -1527.117972 8.524356 BFGS: 144 11:14:38 -1528.117969 4.483887 BFGS: 145 11:14:39 -1528.473565 0.628201 BFGS: 146 11:14:39 -1528.476884 0.413513 BFGS: 147 11:14:39 -1528.478469 0.006074 BFGS: 148 11:14:39 -1528.478470 0.000500 BFGS: 149 11:14:40 -1528.478470 0.000002 BFGS: 150 11:14:40 -1528.478470 0.000000 BFGS: 151 11:14:40 -1528.478470 0.000000 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