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 13:54:15 -279.279552 15.6467 BFGS: 1 13:54:15 -282.346057 14.8529 BFGS: 2 13:54:16 -284.775732 13.9520 BFGS: 3 13:54:16 -286.941190 13.0880 BFGS: 4 13:54:16 -288.947334 12.3339 BFGS: 5 13:54:16 -290.733018 11.4829 BFGS: 6 13:54:17 -292.371480 10.8070 BFGS: 7 13:54:17 -293.909520 10.1650 BFGS: 8 13:54:18 -295.397244 9.5927 BFGS: 9 13:54:18 -296.897110 9.1096 BFGS: 10 13:54:18 -298.377262 8.5507 BFGS: 11 13:54:18 -299.991199 8.4932 BFGS: 12 13:54:19 -301.967054 8.4250 BFGS: 13 13:54:19 -303.865111 9.4750 BFGS: 14 13:54:19 -306.233870 11.8406 BFGS: 15 13:54:19 -309.681513 13.5198 BFGS: 16 13:54:19 -314.190245 15.0707 BFGS: 17 13:54:20 -319.409098 16.8528 BFGS: 18 13:54:20 -325.385587 19.0150 BFGS: 19 13:54:20 -332.295377 21.7332 BFGS: 20 13:54:21 -340.197413 24.9192 BFGS: 21 13:54:21 -349.157817 28.0441 BFGS: 22 13:54:21 -359.071258 29.4153 BFGS: 23 13:54:21 -369.628442 25.0135 BFGS: 24 13:54:21 -377.440435 25.0109 BFGS: 25 13:54:22 -382.509680 24.3804 BFGS: 26 13:54:22 -386.708312 23.6505 BFGS: 27 13:54:22 -390.525727 22.8535 BFGS: 28 13:54:22 -394.141080 21.9189 BFGS: 29 13:54:23 -397.636516 20.8401 BFGS: 30 13:54:23 -401.075608 19.5498 BFGS: 31 13:54:23 -404.494821 17.9523 BFGS: 32 13:54:23 -407.934064 16.0052 BFGS: 33 13:54:23 -410.581183 15.3339 BFGS: 34 13:54:24 -412.601791 14.8050 BFGS: 35 13:54:24 -414.206540 14.4725 BFGS: 36 13:54:24 -415.554083 14.2471 BFGS: 37 13:54:24 -416.765662 14.1519 BFGS: 38 13:54:25 -417.919784 14.1516 BFGS: 39 13:54:25 -419.064843 14.1830 BFGS: 40 13:54:25 -420.203297 14.2096 BFGS: 41 13:54:26 -421.280222 13.8144 BFGS: 42 13:54:26 -422.289927 13.3015 BFGS: 43 13:54:26 -423.290858 12.9224 BFGS: 44 13:54:27 -424.263216 12.5178 BFGS: 45 13:54:27 -425.357499 12.5149 BFGS: 46 13:54:27 -426.450171 12.4609 BFGS: 47 13:54:28 -427.577827 12.4707 BFGS: 48 13:54:28 -429.176197 14.4547 BFGS: 49 13:54:29 -431.037526 18.9221 BFGS: 50 13:54:29 -433.272664 24.4680 BFGS: 51 13:54:29 -435.173040 33.5759 BFGS: 52 13:54:30 -436.526094 40.8727 BFGS: 53 13:54:30 -437.892323 39.4173 BFGS: 54 13:54:30 -440.153840 41.0251 BFGS: 55 13:54:31 -443.268494 35.7155 BFGS: 56 13:54:31 -446.490380 34.4998 BFGS: 57 13:54:31 -449.838092 32.5429 BFGS: 58 13:54:32 -452.710925 29.1017 BFGS: 59 13:54:32 -455.287345 24.7948 BFGS: 60 13:54:32 -457.503606 21.1531 BFGS: 61 13:54:32 -459.432033 17.7282 BFGS: 62 13:54:33 -461.080149 18.6511 BFGS: 63 13:54:33 -462.478453 19.5490 BFGS: 64 13:54:33 -463.643849 20.4007 BFGS: 65 13:54:33 -464.597209 21.2164 BFGS: 66 13:54:34 -465.359337 21.9761 BFGS: 67 13:54:34 -465.949137 22.6794 BFGS: 68 13:54:34 -466.390844 23.2808 BFGS: 69 13:54:34 -466.711232 23.8107 BFGS: 70 13:54:35 -466.940576 24.2106 BFGS: 71 13:54:35 -467.107850 24.4689 BFGS: 72 13:54:35 -467.226244 24.5616 BFGS: 73 13:54:36 -467.312557 24.4396 BFGS: 74 13:54:36 -467.442981 23.9956 BFGS: 75 13:54:36 -467.614741 23.2959 BFGS: 76 13:54:36 -467.787249 22.4096 BFGS: 77 13:54:37 -467.956650 21.3772 BFGS: 78 13:54:37 -468.124053 20.2123 BFGS: 79 13:54:37 -468.298346 21.2485 BFGS: 80 13:54:38 -468.503326 24.5704 BFGS: 81 13:54:38 -468.744130 28.1436 BFGS: 82 13:54:38 -469.027987 31.8868 BFGS: 83 13:54:38 -469.338759 35.6110 BFGS: 84 13:54:39 -469.617038 39.4369 BFGS: 85 13:54:39 -470.144535 41.5327 BFGS: 86 13:54:39 -471.888956 47.4699 BFGS: 87 13:54:39 -473.260794 52.8570 BFGS: 88 13:54:39 -476.171501 45.0859 BFGS: 89 13:54:40 -479.321386 38.2035 BFGS: 90 13:54:40 -481.143752 28.1377 BFGS: 91 13:54:40 -482.240834 23.0459 BFGS: 92 13:54:40 -482.702987 21.5873 BFGS: 93 13:54:40 -483.153875 18.6708 BFGS: 94 13:54:40 -483.297043 17.3058 BFGS: 95 13:54:40 -483.407437 19.2821 BFGS: 96 13:54:41 -483.664159 25.6936 BFGS: 97 13:54:41 -484.074738 33.5176 BFGS: 98 13:54:41 -484.594476 38.2041 BFGS: 99 13:54:41 -485.204877 40.6999 BFGS: 100 13:54:41 -485.881820 40.9906 BFGS: 101 13:54:41 -486.586240 38.9388 BFGS: 102 13:54:41 -487.269850 34.1496 BFGS: 103 13:54:42 -487.909386 25.3746 BFGS: 104 13:54:42 -488.393587 17.0066 BFGS: 105 13:54:42 -488.497363 17.4032 BFGS: 106 13:54:42 -488.561327 17.2252 BFGS: 107 13:54:42 -488.574626 17.0234 BFGS: 108 13:54:42 -488.579940 16.8130 BFGS: 109 13:54:42 -488.582012 16.6917 BFGS: 110 13:54:43 -488.582785 16.6187 BFGS: 111 13:54:43 -488.583074 16.5726 BFGS: 112 13:54:43 -488.583181 16.5501 BFGS: 113 13:54:43 -488.583222 16.5273 BFGS: 114 13:54:43 -488.583225 16.5264 BFGS: 115 13:54:43 -488.583351 16.5023 BFGS: 116 13:54:43 -488.583569 16.4771 BFGS: 117 13:54:43 -488.584254 16.4272 BFGS: 118 13:54:43 -488.585935 16.3510 BFGS: 119 13:54:43 -488.590451 16.2216 BFGS: 120 13:54:44 -488.602162 16.0074 BFGS: 121 13:54:44 -488.632910 15.6407 BFGS: 122 13:54:44 -488.713088 15.0188 BFGS: 123 13:54:44 -488.920700 13.8298 BFGS: 124 13:54:44 -489.314405 12.2582 BFGS: 125 13:54:44 -489.767342 10.9287 BFGS: 126 13:54:44 -490.279712 11.5694 BFGS: 127 13:54:45 -490.836685 11.9366 BFGS: 128 13:54:45 -491.424603 11.9961 BFGS: 129 13:54:45 -492.030121 11.7974 BFGS: 130 13:54:46 -492.639949 11.3783 BFGS: 131 13:54:46 -493.242524 10.7944 BFGS: 132 13:54:46 -493.820379 10.2537 BFGS: 133 13:54:46 -494.366477 9.5670 BFGS: 134 13:54:47 -494.872303 8.7623 BFGS: 135 13:54:47 -495.328880 7.8615 BFGS: 136 13:54:47 -495.731343 6.9097 BFGS: 137 13:54:47 -496.074569 5.8912 BFGS: 138 13:54:48 -496.360891 4.9015 BFGS: 139 13:54:48 -496.589736 3.8894 BFGS: 140 13:54:48 -496.763183 2.9577 BFGS: 141 13:54:49 -496.887391 2.0365 BFGS: 142 13:54:49 -496.966598 1.2027 BFGS: 143 13:54:49 -497.006266 0.7223 BFGS: 144 13:54:50 -497.013244 0.5225 BFGS: 145 13:54:50 -497.014332 0.2408 BFGS: 146 13:54:50 -497.014668 0.0793 BFGS: 147 13:54:50 -497.014691 0.0218 BFGS: 148 13:54:51 -497.014693 0.0048 BFGS: 149 13:54:51 -497.014694 0.0021 BFGS: 150 13:54:51 -497.014694 0.0005 BFGS: 151 13:54:51 -497.014694 0.0001 BFGS: 152 13:54:52 -497.014694 0.0000 BFGS: 153 13:54:52 -497.014694 0.0000 BFGS: 154 13:54:52 -497.014694 0.0000 BFGS: 155 13:54:53 -497.014694 0.0000 BFGS: 156 13:54:53 -497.014694 0.0000 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