element(s): ['C', 'N'] AFLOW prototype label: A3B4_hP14_176_h_ch Parameter names: ['a', 'c/a', 'x2', 'y2', 'x3', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.4505', '0.3756453', '0.17819633', '0.77310989', '0.32981532', '0.033098922'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'N', 'N'] representative atom coordinates = [[0.17819633 0.77310989 0.25 ] [0.33333333 0.66666667 0.25 ] [0.32981532 0.03309892 0.25 ]] spacegroup = 176 cell = [[6.4505, 0, 0], [-3.22525, 5.5862968671115, 0], [0, 0, 2.4231]] ========================================= Step Time Energy fmax BFGS: 0 08:59:45 -264.865360 9.340023 BFGS: 1 08:59:45 -266.309714 10.836310 BFGS: 2 08:59:46 -267.535051 9.427453 BFGS: 3 08:59:47 -268.752155 9.228243 BFGS: 4 08:59:47 -270.047048 8.343709 BFGS: 5 08:59:47 -271.337404 7.455167 BFGS: 6 08:59:48 -272.645206 6.539399 BFGS: 7 08:59:48 -273.980966 7.826662 BFGS: 8 08:59:48 -275.360566 9.307161 BFGS: 9 08:59:48 -276.807706 10.986369 BFGS: 10 08:59:48 -278.343823 12.871172 BFGS: 11 08:59:48 -280.004327 14.979176 BFGS: 12 08:59:48 -281.825270 17.281192 BFGS: 13 08:59:48 -283.857732 19.782190 BFGS: 14 08:59:48 -286.145317 22.427488 BFGS: 15 08:59:48 -288.737285 25.186178 BFGS: 16 08:59:48 -291.695852 28.030555 BFGS: 17 08:59:48 -295.070498 30.894892 BFGS: 18 08:59:48 -298.936463 33.740343 BFGS: 19 08:59:48 -303.349305 36.505931 BFGS: 20 08:59:48 -308.355041 39.118153 BFGS: 21 08:59:48 -313.982174 41.489004 BFGS: 22 08:59:49 -320.238276 43.576530 BFGS: 23 08:59:49 -327.101550 45.292660 BFGS: 24 08:59:49 -334.531825 46.627446 BFGS: 25 08:59:49 -342.475857 47.548733 BFGS: 26 08:59:49 -350.857147 48.068237 BFGS: 27 08:59:49 -359.618150 48.202480 BFGS: 28 08:59:49 -368.661656 47.966673 BFGS: 29 08:59:49 -377.955392 47.370298 BFGS: 30 08:59:49 -387.478187 46.353776 BFGS: 31 08:59:49 -397.403480 44.661460 BFGS: 32 08:59:49 -409.689655 40.610100 BFGS: 33 08:59:49 -421.460720 38.543842 BFGS: 34 08:59:49 -431.460728 41.215444 BFGS: 35 08:59:49 -439.481991 42.806962 BFGS: 36 08:59:49 -446.065675 43.792740 BFGS: 37 08:59:49 -451.938743 44.762228 BFGS: 38 08:59:49 -456.855982 45.728949 BFGS: 39 08:59:50 -460.973239 46.819855 BFGS: 40 08:59:50 -464.315340 47.612319 BFGS: 41 08:59:50 -469.748567 49.027992 BFGS: 42 08:59:50 -478.277676 51.179729 BFGS: 43 08:59:50 -489.008790 53.868273 BFGS: 44 08:59:50 -500.286395 56.730887 BFGS: 45 08:59:50 -512.384006 59.776058 BFGS: 46 08:59:50 -524.819122 62.481205 BFGS: 47 08:59:50 -536.132392 64.093400 BFGS: 48 08:59:50 -545.836250 64.314190 BFGS: 49 08:59:50 -553.270756 63.064024 BFGS: 50 08:59:50 -558.483262 60.899528 BFGS: 51 08:59:50 -562.012663 58.653346 BFGS: 52 08:59:50 -564.517243 56.882156 BFGS: 53 08:59:51 -566.405836 55.619186 BFGS: 54 08:59:51 -567.973559 54.760269 BFGS: 55 08:59:51 -569.373009 54.192298 BFGS: 56 08:59:52 -570.696982 53.821139 BFGS: 57 08:59:52 -571.991013 53.485796 BFGS: 58 08:59:52 -573.283616 53.138548 BFGS: 59 08:59:53 -574.576447 52.774206 BFGS: 60 08:59:53 -575.869700 52.389162 BFGS: 61 08:59:53 -577.164024 51.984234 BFGS: 62 08:59:53 -578.467840 51.561836 BFGS: 63 08:59:54 -579.776583 51.143483 BFGS: 64 08:59:54 -581.094100 50.678360 BFGS: 65 08:59:54 -582.424228 50.207684 BFGS: 66 08:59:55 -583.767752 49.754691 BFGS: 67 08:59:55 -585.124285 49.225392 BFGS: 68 08:59:55 -586.498494 48.673338 BFGS: 69 08:59:56 -587.892937 48.098640 BFGS: 70 08:59:56 -589.308915 47.500854 BFGS: 71 08:59:56 -590.748470 46.880032 BFGS: 72 08:59:57 -592.213481 48.399638 BFGS: 73 08:59:57 -593.703415 51.002496 BFGS: 74 08:59:57 -595.221368 53.695018 BFGS: 75 08:59:57 -596.768340 56.476055 BFGS: 76 08:59:57 -598.344186 59.343228 BFGS: 77 08:59:58 -599.950516 62.293815 BFGS: 78 08:59:58 -601.589996 65.312431 BFGS: 79 08:59:58 -603.257665 68.420310 BFGS: 80 08:59:59 -604.959394 71.599934 BFGS: 81 08:59:59 -606.694060 74.846945 BFGS: 82 08:59:59 -608.463464 78.156660 BFGS: 83 08:59:59 -610.264234 81.524367 BFGS: 84 09:00:00 -612.101064 84.941897 BFGS: 85 09:00:00 -613.972857 88.401900 BFGS: 86 09:00:00 -615.884824 91.896880 BFGS: 87 09:00:01 -617.826990 95.408199 BFGS: 88 09:00:01 -619.807330 98.956422 BFGS: 89 09:00:01 -621.822547 102.507263 BFGS: 90 09:00:01 -623.878514 106.061713 BFGS: 91 09:00:02 -625.971786 109.596558 BFGS: 92 09:00:02 -628.109920 113.100335 BFGS: 93 09:00:02 -630.288054 116.558628 BFGS: 94 09:00:03 -632.514676 119.955978 BFGS: 95 09:00:03 -634.773717 123.265036 BFGS: 96 09:00:03 -637.092572 126.448721 BFGS: 97 09:00:04 -639.448191 129.492913 BFGS: 98 09:00:04 -641.870083 132.359385 BFGS: 99 09:00:04 -644.337640 135.000420 BFGS: 100 09:00:05 -646.871147 137.374114 BFGS: 101 09:00:05 -649.457327 139.395482 BFGS: 102 09:00:05 -652.119712 141.003972 BFGS: 103 09:00:06 -654.844708 142.101208 BFGS: 104 09:00:06 -657.654419 142.587380 BFGS: 105 09:00:06 -660.533504 142.318654 BFGS: 106 09:00:06 -663.500028 141.173283 BFGS: 107 09:00:07 -666.528489 138.926996 BFGS: 108 09:00:07 -669.653432 135.298347 BFGS: 109 09:00:07 -672.832486 129.946851 BFGS: 110 09:00:08 -676.089150 122.335751 BFGS: 111 09:00:08 -679.358436 111.738246 BFGS: 112 09:00:08 -682.637824 96.681662 BFGS: 113 09:00:09 -685.780503 74.286018 BFGS: 114 09:00:09 -688.420795 50.967132 BFGS: 115 09:00:09 -689.349121 49.089787 BFGS: 116 09:00:10 -690.740919 47.759811 BFGS: 117 09:00:10 -691.523062 46.409849 BFGS: 118 09:00:11 -691.944770 45.479591 BFGS: 119 09:00:11 -692.090111 44.963878 BFGS: 120 09:00:12 -692.166215 44.189374 BFGS: 121 09:00:12 -692.192940 44.090887 BFGS: 122 09:00:12 -692.529249 43.029682 BFGS: 123 09:00:13 -693.203786 41.826567 BFGS: 124 09:00:13 -694.193022 40.498061 BFGS: 125 09:00:14 -695.525156 39.183692 BFGS: 126 09:00:14 -697.166569 37.848864 BFGS: 127 09:00:14 -698.918705 36.605578 BFGS: 128 09:00:15 -700.732240 35.432292 BFGS: 129 09:00:15 -702.589988 34.305314 BFGS: 130 09:00:15 -704.502098 33.151811 BFGS: 131 09:00:16 -706.456536 31.978461 BFGS: 132 09:00:16 -708.428445 30.763806 BFGS: 133 09:00:16 -710.396466 29.419891 BFGS: 134 09:00:17 -712.343878 28.493370 BFGS: 135 09:00:17 -714.267324 30.951338 BFGS: 136 09:00:17 -716.162301 33.126374 BFGS: 137 09:00:18 -718.030752 34.943042 BFGS: 138 09:00:18 -719.878975 36.323398 BFGS: 139 09:00:18 -721.728477 37.166625 BFGS: 140 09:00:19 -723.616331 37.346611 BFGS: 141 09:00:19 -725.640856 36.821653 BFGS: 142 09:00:19 -728.039460 35.537208 BFGS: 143 09:00:19 -730.043034 34.966140 BFGS: 144 09:00:20 -731.552738 35.419032 BFGS: 145 09:00:20 -732.946566 36.238302 BFGS: 146 09:00:21 -734.293930 37.232808 BFGS: 147 09:00:21 -735.607758 38.315809 BFGS: 148 09:00:21 -736.888249 39.450375 BFGS: 149 09:00:22 -738.133371 40.609661 BFGS: 150 09:00:22 -739.331798 41.776295 BFGS: 151 09:00:23 -740.476957 42.935136 BFGS: 152 09:00:23 -741.560998 44.060770 BFGS: 153 09:00:23 -742.580288 45.136409 BFGS: 154 09:00:23 -743.533131 46.075146 BFGS: 155 09:00:24 -744.423207 46.888981 BFGS: 156 09:00:24 -745.254111 47.490272 BFGS: 157 09:00:24 -746.031585 47.812834 BFGS: 158 09:00:25 -746.760425 47.785704 BFGS: 159 09:00:25 -747.435558 47.342833 BFGS: 160 09:00:25 -748.060585 46.349704 BFGS: 161 09:00:25 -748.559808 45.167895 BFGS: 162 09:00:26 -748.924737 44.568151 BFGS: 163 09:00:26 -749.187357 44.636566 BFGS: 164 09:00:26 -749.303522 44.691127 BFGS: 165 09:00:27 -749.358773 45.043889 BFGS: 166 09:00:27 -749.377099 44.894990 BFGS: 167 09:00:28 -749.397629 44.987366 BFGS: 168 09:00:28 -749.411233 44.772479 BFGS: 169 09:00:28 -749.467319 44.434253 BFGS: 170 09:00:29 -749.604950 43.539638 BFGS: 171 09:00:29 -749.965305 41.846351 BFGS: 172 09:00:29 -750.783373 38.468283 BFGS: 173 09:00:30 -752.351040 33.081991 BFGS: 174 09:00:30 -755.681451 21.096652 BFGS: 175 09:00:30 -759.385379 19.911348 BFGS: 176 09:00:31 -760.751470 17.919287 BFGS: 177 09:00:31 -761.705945 14.104165 BFGS: 178 09:00:31 -762.374029 9.167278 BFGS: 179 09:00:32 -762.748042 9.325717 BFGS: 180 09:00:32 -762.817705 9.805978 BFGS: 181 09:00:32 -762.822353 9.861881 BFGS: 182 09:00:33 -762.830010 10.287663 BFGS: 183 09:00:33 -762.832240 10.312092 BFGS: 184 09:00:33 -762.847798 10.713830 BFGS: 185 09:00:33 -762.879150 10.998428 BFGS: 186 09:00:34 -762.967801 11.711827 BFGS: 187 09:00:34 -763.174244 12.258542 BFGS: 188 09:00:34 -763.624717 12.403499 BFGS: 189 09:00:34 -764.201240 10.666023 BFGS: 190 09:00:35 -764.822145 7.391931 BFGS: 191 09:00:35 -765.283719 2.256119 BFGS: 192 09:00:35 -765.329384 0.321469 BFGS: 193 09:00:36 -765.330561 0.125260 BFGS: 194 09:00:36 -765.330722 0.014060 BFGS: 195 09:00:36 -765.330724 0.009655 BFGS: 196 09:00:36 -765.330725 0.001508 BFGS: 197 09:00:37 -765.330725 0.000524 BFGS: 198 09:00:37 -765.330725 0.000126 BFGS: 199 09:00:37 -765.330725 0.000017 BFGS: 200 09:00:37 -765.330725 0.000002 BFGS: 201 09:00:38 -765.330725 0.000000 BFGS: 202 09:00:38 -765.330725 0.000000 BFGS: 203 09:00:38 -765.330725 0.000000 Minimization converged after 203 steps. Maximum force component: 3.969761435402431e-09 eV/Angstrom Maximum stress component: 6.662976640184878e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.13704975 0.75763925 0.25 ] [0.24236075 0.3794105 0.25 ] [0.6205895 0.86295025 0.25 ] [0.86295025 0.24236075 0.75 ] [0.75763925 0.6205895 0.75 ] [0.3794105 0.13704975 0.75 ] [0.33333333 0.66666667 0.25 ] [0.66666667 0.33333333 0.75 ] [0.60243002 0.10455934 0.25 ] [0.89544066 0.49787068 0.25 ] [0.50212932 0.39756998 0.25 ] [0.39756998 0.89544066 0.75 ] [0.10455934 0.50212932 0.75 ] [0.49787068 0.60243002 0.75 ]] cellpar = Cell([[5.610826161477958, 0.0007425452757187096, -3.5843202364803143e-36], [-2.806056143811211, 4.858746719420377, 2.7992793354540262e-36], [1.0705357143442276e-36, 7.450816117008664e-35, 1.431644205848871]]) forces = [[ 3.52417891e-09 -3.87945067e-10 -2.33179447e-45] [-1.42611917e-09 3.24600100e-09 4.51747258e-30] [-2.09805974e-09 -2.85805593e-09 7.48214765e-46] [-3.52417891e-09 3.87945067e-10 2.33179447e-45] [ 1.42611917e-09 -3.24600100e-09 2.25873629e-30] [ 2.09805974e-09 2.85805593e-09 -7.48214765e-46] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.72123883e-29 -6.24815934e-33 3.01603211e-65] [-3.90140467e-10 -3.96976144e-09 -5.73211094e-46] [ 3.63298448e-09 1.64700916e-09 -1.80698903e-29] [-3.24284402e-09 2.32275227e-09 -6.02329677e-30] [ 3.90140467e-10 3.96976144e-09 5.73211094e-46] [-3.63298448e-09 -1.64700916e-09 2.40931871e-29] [ 3.24284402e-09 -2.32275227e-09 6.02329677e-30]] stress = [ 6.66297664e-10 6.66297664e-10 -1.80482153e-11 -1.89041071e-31 -3.27328691e-31 4.30626745e-26] energy per atom = -54.66648033137091 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0