element(s): ['C', 'N'] AFLOW prototype label: A11B4_tP15_111_abcmn_n Parameter names: ['a', 'c/a', 'z4', 'x5', 'z5', 'x6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.5402', '1.9769787', '0.75672018', '0.25529038', '0.62795568', '0.23666293', '0.12490625'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'N'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0. 0. 0.5 ] [0. 0.5 0.75672018] [0.25529038 0.25529038 0.62795568] [0.23666293 0.23666293 0.12490625]] spacegroup = 111 cell = [[3.5402, 0, 0], [0, 3.5402, 0], [0, 0, 6.9989]] ========================================= Step Time Energy fmax BFGS: 0 12:12:07 -279.279552 15.646669 BFGS: 1 12:12:08 -282.346057 14.852942 BFGS: 2 12:12:09 -284.775732 13.952024 BFGS: 3 12:12:09 -286.941190 13.088049 BFGS: 4 12:12:10 -288.947334 12.333854 BFGS: 5 12:12:11 -290.733018 11.482919 BFGS: 6 12:12:11 -292.371480 10.806960 BFGS: 7 12:12:12 -293.909520 10.165044 BFGS: 8 12:12:13 -295.397244 9.592661 BFGS: 9 12:12:14 -296.897110 9.109565 BFGS: 10 12:12:14 -298.377262 8.550747 BFGS: 11 12:12:15 -299.991199 8.493164 BFGS: 12 12:12:16 -301.967054 8.425007 BFGS: 13 12:12:17 -303.865111 9.475026 BFGS: 14 12:12:18 -306.233870 11.840621 BFGS: 15 12:12:18 -309.681513 13.519849 BFGS: 16 12:12:19 -314.190245 15.070743 BFGS: 17 12:12:20 -319.409098 16.852817 BFGS: 18 12:12:21 -325.385587 19.015016 BFGS: 19 12:12:22 -332.295377 21.733165 BFGS: 20 12:12:23 -340.197413 24.919171 BFGS: 21 12:12:24 -349.157817 28.044054 BFGS: 22 12:12:24 -359.071258 29.415279 BFGS: 23 12:12:25 -369.628442 25.013523 BFGS: 24 12:12:26 -377.440435 25.010940 BFGS: 25 12:12:27 -382.509680 24.380386 BFGS: 26 12:12:29 -386.708312 23.650537 BFGS: 27 12:12:30 -390.525727 22.853541 BFGS: 28 12:12:31 -394.141080 21.918928 BFGS: 29 12:12:32 -397.636516 20.840066 BFGS: 30 12:12:33 -401.075608 19.549755 BFGS: 31 12:12:34 -404.494821 17.952286 BFGS: 32 12:12:35 -407.934064 16.005233 BFGS: 33 12:12:36 -410.581183 15.333869 BFGS: 34 12:12:37 -412.601791 14.805049 BFGS: 35 12:12:38 -414.206540 14.472492 BFGS: 36 12:12:39 -415.554083 14.247106 BFGS: 37 12:12:40 -416.765662 14.151855 BFGS: 38 12:12:41 -417.919784 14.151584 BFGS: 39 12:12:42 -419.064843 14.182952 BFGS: 40 12:12:43 -420.203297 14.209576 BFGS: 41 12:12:44 -421.280222 13.814352 BFGS: 42 12:12:45 -422.289927 13.301480 BFGS: 43 12:12:46 -423.290858 12.922352 BFGS: 44 12:12:47 -424.263216 12.517829 BFGS: 45 12:12:48 -425.357499 12.514917 BFGS: 46 12:12:49 -426.450171 12.460925 BFGS: 47 12:12:50 -427.577827 12.470701 BFGS: 48 12:12:51 -429.176197 14.454718 BFGS: 49 12:12:52 -431.037526 18.922085 BFGS: 50 12:12:53 -433.272664 24.468034 BFGS: 51 12:12:54 -435.173040 33.575940 BFGS: 52 12:12:55 -436.526094 40.872653 BFGS: 53 12:12:56 -437.892323 39.417289 BFGS: 54 12:12:57 -440.153840 41.025110 BFGS: 55 12:12:58 -443.268494 35.715549 BFGS: 56 12:12:59 -446.490380 34.499762 BFGS: 57 12:13:00 -449.838092 32.542893 BFGS: 58 12:13:01 -452.710925 29.101650 BFGS: 59 12:13:02 -455.287345 24.794841 BFGS: 60 12:13:03 -457.503606 21.153097 BFGS: 61 12:13:04 -459.432033 17.728158 BFGS: 62 12:13:05 -461.080149 18.651090 BFGS: 63 12:13:06 -462.478453 19.549003 BFGS: 64 12:13:07 -463.643849 20.400672 BFGS: 65 12:13:08 -464.597209 21.216352 BFGS: 66 12:13:09 -465.359337 21.976061 BFGS: 67 12:13:10 -465.949137 22.679360 BFGS: 68 12:13:11 -466.390844 23.280787 BFGS: 69 12:13:12 -466.711232 23.810694 BFGS: 70 12:13:12 -466.940576 24.210634 BFGS: 71 12:13:13 -467.107850 24.468931 BFGS: 72 12:13:14 -467.226244 24.561602 BFGS: 73 12:13:15 -467.312557 24.439636 BFGS: 74 12:13:16 -467.442981 23.995582 BFGS: 75 12:13:17 -467.614741 23.295900 BFGS: 76 12:13:17 -467.787249 22.409575 BFGS: 77 12:13:18 -467.956650 21.377204 BFGS: 78 12:13:19 -468.124053 20.212343 BFGS: 79 12:13:20 -468.298346 21.248510 BFGS: 80 12:13:21 -468.503326 24.570386 BFGS: 81 12:13:21 -468.744130 28.143643 BFGS: 82 12:13:22 -469.027987 31.886837 BFGS: 83 12:13:23 -469.338759 35.610981 BFGS: 84 12:13:24 -469.617038 39.436913 BFGS: 85 12:13:25 -470.144535 41.532739 BFGS: 86 12:13:26 -471.888956 47.469884 BFGS: 87 12:13:27 -473.260794 52.857009 BFGS: 88 12:13:28 -476.171501 45.085932 BFGS: 89 12:13:29 -479.321386 38.203465 BFGS: 90 12:13:30 -481.143752 28.137696 BFGS: 91 12:13:30 -482.240834 23.045913 BFGS: 92 12:13:31 -482.702987 21.587320 BFGS: 93 12:13:32 -483.153875 18.670796 BFGS: 94 12:13:33 -483.297043 17.305840 BFGS: 95 12:13:34 -483.407437 19.282060 BFGS: 96 12:13:35 -483.664159 25.693565 BFGS: 97 12:13:36 -484.074738 33.517641 BFGS: 98 12:13:37 -484.594476 38.204132 BFGS: 99 12:13:38 -485.204877 40.699881 BFGS: 100 12:13:39 -485.881820 40.990591 BFGS: 101 12:13:40 -486.586240 38.938774 BFGS: 102 12:13:41 -487.269850 34.149567 BFGS: 103 12:13:42 -487.909386 25.374555 BFGS: 104 12:13:42 -488.393587 17.006560 BFGS: 105 12:13:43 -488.497363 17.403153 BFGS: 106 12:13:44 -488.561327 17.225162 BFGS: 107 12:13:45 -488.574626 17.023364 BFGS: 108 12:13:46 -488.579940 16.813028 BFGS: 109 12:13:47 -488.582012 16.691675 BFGS: 110 12:13:47 -488.582785 16.618662 BFGS: 111 12:13:48 -488.583074 16.572639 BFGS: 112 12:13:49 -488.583181 16.550136 BFGS: 113 12:13:50 -488.583222 16.527299 BFGS: 114 12:13:50 -488.583225 16.526408 BFGS: 115 12:13:51 -488.583351 16.502274 BFGS: 116 12:13:52 -488.583569 16.477076 BFGS: 117 12:13:52 -488.584254 16.427228 BFGS: 118 12:13:53 -488.585935 16.350998 BFGS: 119 12:13:54 -488.590451 16.221592 BFGS: 120 12:13:54 -488.602162 16.007352 BFGS: 121 12:13:55 -488.632910 15.640660 BFGS: 122 12:13:56 -488.713088 15.018829 BFGS: 123 12:13:56 -488.920700 13.829777 BFGS: 124 12:13:57 -489.314405 12.258185 BFGS: 125 12:13:58 -489.767342 10.928699 BFGS: 126 12:13:59 -490.279712 11.569386 BFGS: 127 12:14:00 -490.836685 11.936619 BFGS: 128 12:14:00 -491.424603 11.996114 BFGS: 129 12:14:01 -492.030121 11.797415 BFGS: 130 12:14:02 -492.639949 11.378281 BFGS: 131 12:14:03 -493.242524 10.794424 BFGS: 132 12:14:04 -493.820379 10.253717 BFGS: 133 12:14:05 -494.366477 9.566976 BFGS: 134 12:14:05 -494.872303 8.762282 BFGS: 135 12:14:06 -495.328880 7.861479 BFGS: 136 12:14:07 -495.731343 6.909662 BFGS: 137 12:14:08 -496.074569 5.891195 BFGS: 138 12:14:09 -496.360891 4.901547 BFGS: 139 12:14:10 -496.589736 3.889411 BFGS: 140 12:14:10 -496.763183 2.957701 BFGS: 141 12:14:11 -496.887391 2.036511 BFGS: 142 12:14:12 -496.966598 1.202734 BFGS: 143 12:14:13 -497.006266 0.722331 BFGS: 144 12:14:14 -497.013244 0.522499 BFGS: 145 12:14:15 -497.014332 0.240845 BFGS: 146 12:14:15 -497.014668 0.079253 BFGS: 147 12:14:16 -497.014691 0.021813 BFGS: 148 12:14:17 -497.014693 0.004757 BFGS: 149 12:14:18 -497.014694 0.002116 BFGS: 150 12:14:19 -497.014694 0.000505 BFGS: 151 12:14:20 -497.014694 0.000119 BFGS: 152 12:14:21 -497.014694 0.000003 BFGS: 153 12:14:21 -497.014694 0.000000 BFGS: 154 12:14:22 -497.014694 0.000000 BFGS: 155 12:14:23 -497.014694 0.000000 BFGS: 156 12:14:24 -497.014694 0.000000 Minimization converged after 156 steps. Maximum force component: 3.0634457421968224e-09 eV/Angstrom Maximum stress component: 7.693686697317629e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'N', 'N', 'N'] basis = [[0.00000000e+00 3.82202797e-33 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [0.00000000e+00 5.00000000e-01 8.55448335e-01] [5.00000000e-01 0.00000000e+00 1.44551665e-01] [2.64814192e-33 5.00000000e-01 1.44551665e-01] [5.00000000e-01 5.35099444e-33 8.55448335e-01] [3.52534334e-01 3.52534334e-01 7.48398599e-01] [6.47465666e-01 6.47465666e-01 7.48398599e-01] [3.52534334e-01 6.47465666e-01 2.51601401e-01] [6.47465666e-01 3.52534334e-01 2.51601401e-01] [3.02938829e-01 3.02938829e-01 2.31079054e-02] [6.97061171e-01 6.97061171e-01 2.31079054e-02] [3.02938829e-01 6.97061171e-01 9.76892095e-01] [6.97061171e-01 3.02938829e-01 9.76892095e-01]] cellpar = Cell([[3.4552320427825705, 2.6003295481937994e-35, -9.182441963335021e-37], [8.047333854425645e-35, 3.4552320427825705, -1.6349409458760904e-17], [1.1981108256422944e-36, -4.1060380795362575e-17, 5.100993287702057]]) forces = [[ 4.36111596e-29 3.28207731e-64 -1.15898712e-65] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.70356092e-31 -1.28206145e-66 4.52729342e-68] [ 1.74444639e-28 -1.74551945e-26 2.16848525e-09] [ 2.18055798e-29 1.74115833e-26 -2.16848525e-09] [ 8.72223193e-29 1.74551945e-26 -2.16848525e-09] [ 5.09329360e-46 -1.73679722e-26 2.16848525e-09] [-3.06344574e-09 -3.06344574e-09 -1.11499376e-09] [ 3.06344574e-09 3.06344574e-09 -1.11499376e-09] [-3.06344574e-09 3.06344574e-09 1.11499376e-09] [ 3.06344574e-09 -3.06344574e-09 1.11499376e-09] [-6.66817669e-10 -6.66817669e-10 2.80378938e-09] [ 6.66817669e-10 6.66817669e-10 2.80378938e-09] [-6.66817669e-10 6.66817669e-10 -2.80378938e-09] [ 6.66817669e-10 -6.66817669e-10 -2.80378938e-09]] stress = [-1.71862467e-11 -1.71862467e-11 -7.69368670e-11 -2.91582411e-28 2.86449743e-30 6.62963543e-48] energy per atom = -33.13431290698219 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0