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 12:17:35 -264.865360 9.340023 BFGS: 1 12:17:36 -266.309714 10.836310 BFGS: 2 12:17:37 -267.535051 9.427453 BFGS: 3 12:17:37 -268.752155 9.228243 BFGS: 4 12:17:38 -270.047048 8.343709 BFGS: 5 12:17:39 -271.337404 7.455167 BFGS: 6 12:17:40 -272.645206 6.539399 BFGS: 7 12:17:41 -273.980966 7.826662 BFGS: 8 12:17:42 -275.360566 9.307161 BFGS: 9 12:17:43 -276.807706 10.986369 BFGS: 10 12:17:44 -278.343823 12.871172 BFGS: 11 12:17:45 -280.004327 14.979176 BFGS: 12 12:17:46 -281.825270 17.281192 BFGS: 13 12:17:47 -283.857732 19.782190 BFGS: 14 12:17:49 -286.145317 22.427488 BFGS: 15 12:17:50 -288.737285 25.186178 BFGS: 16 12:17:51 -291.695852 28.030555 BFGS: 17 12:17:52 -295.070498 30.894892 BFGS: 18 12:17:53 -298.936463 33.740343 BFGS: 19 12:17:55 -303.349305 36.505931 BFGS: 20 12:17:56 -308.355041 39.118153 BFGS: 21 12:17:57 -313.982174 41.489004 BFGS: 22 12:17:58 -320.238276 43.576530 BFGS: 23 12:18:00 -327.101550 45.292660 BFGS: 24 12:18:01 -334.531825 46.627446 BFGS: 25 12:18:02 -342.475857 47.548733 BFGS: 26 12:18:03 -350.857147 48.068237 BFGS: 27 12:18:04 -359.618150 48.202480 BFGS: 28 12:18:05 -368.661656 47.966673 BFGS: 29 12:18:07 -377.955392 47.370298 BFGS: 30 12:18:08 -387.478187 46.353776 BFGS: 31 12:18:09 -397.403480 44.661460 BFGS: 32 12:18:11 -409.689655 40.610100 BFGS: 33 12:18:12 -421.460720 38.543842 BFGS: 34 12:18:13 -431.460728 41.215444 BFGS: 35 12:18:14 -439.481991 42.806962 BFGS: 36 12:18:15 -446.065675 43.792740 BFGS: 37 12:18:17 -451.938743 44.762228 BFGS: 38 12:18:18 -456.855982 45.728949 BFGS: 39 12:18:19 -460.973239 46.819855 BFGS: 40 12:18:21 -464.315340 47.612319 BFGS: 41 12:18:22 -469.748567 49.027992 BFGS: 42 12:18:23 -478.277676 51.179729 BFGS: 43 12:18:25 -489.008790 53.868273 BFGS: 44 12:18:26 -500.286395 56.730887 BFGS: 45 12:18:27 -512.384006 59.776058 BFGS: 46 12:18:28 -524.819122 62.481205 BFGS: 47 12:18:30 -536.132392 64.093400 BFGS: 48 12:18:31 -545.836250 64.314190 BFGS: 49 12:18:32 -553.270756 63.064024 BFGS: 50 12:18:34 -558.483262 60.899528 BFGS: 51 12:18:35 -562.012663 58.653346 BFGS: 52 12:18:36 -564.517243 56.882156 BFGS: 53 12:18:38 -566.405836 55.619186 BFGS: 54 12:18:39 -567.973559 54.760269 BFGS: 55 12:18:41 -569.373009 54.192298 BFGS: 56 12:18:42 -570.696982 53.821139 BFGS: 57 12:18:44 -571.991013 53.485796 BFGS: 58 12:18:45 -573.283616 53.138548 BFGS: 59 12:18:46 -574.576447 52.774206 BFGS: 60 12:18:48 -575.869700 52.389162 BFGS: 61 12:18:49 -577.164024 51.984234 BFGS: 62 12:18:51 -578.467840 51.561836 BFGS: 63 12:18:52 -579.776583 51.143483 BFGS: 64 12:18:54 -581.094100 50.678360 BFGS: 65 12:18:55 -582.424228 50.207684 BFGS: 66 12:18:57 -583.767752 49.754691 BFGS: 67 12:18:58 -585.124285 49.225391 BFGS: 68 12:19:00 -586.498495 48.673338 BFGS: 69 12:19:01 -587.892937 48.098640 BFGS: 70 12:19:03 -589.308915 47.500854 BFGS: 71 12:19:05 -590.748471 46.880032 BFGS: 72 12:19:06 -592.213481 48.399639 BFGS: 73 12:19:08 -593.703415 51.002497 BFGS: 74 12:19:09 -595.221368 53.695018 BFGS: 75 12:19:11 -596.768340 56.476055 BFGS: 76 12:19:12 -598.344186 59.343228 BFGS: 77 12:19:14 -599.950516 62.293816 BFGS: 78 12:19:15 -601.589996 65.312432 BFGS: 79 12:19:17 -603.257665 68.420311 BFGS: 80 12:19:19 -604.959395 71.599934 BFGS: 81 12:19:20 -606.694060 74.846946 BFGS: 82 12:19:22 -608.463465 78.156660 BFGS: 83 12:19:23 -610.264235 81.524368 BFGS: 84 12:19:25 -612.101065 84.941898 BFGS: 85 12:19:27 -613.972858 88.401900 BFGS: 86 12:19:28 -615.884825 91.896880 BFGS: 87 12:19:30 -617.826992 95.408199 BFGS: 88 12:19:31 -619.807331 98.956422 BFGS: 89 12:19:33 -621.822549 102.507263 BFGS: 90 12:19:35 -623.878516 106.061713 BFGS: 91 12:19:37 -625.971788 109.596557 BFGS: 92 12:19:38 -628.109923 113.100334 BFGS: 93 12:19:40 -630.288056 116.558627 BFGS: 94 12:19:41 -632.514679 119.955976 BFGS: 95 12:19:43 -634.773721 123.265033 BFGS: 96 12:19:44 -637.092575 126.448718 BFGS: 97 12:19:46 -639.448195 129.492908 BFGS: 98 12:19:48 -641.870088 132.359379 BFGS: 99 12:19:49 -644.337645 135.000413 BFGS: 100 12:19:51 -646.871152 137.374105 BFGS: 101 12:19:53 -649.457333 139.395472 BFGS: 102 12:19:54 -652.119719 141.003959 BFGS: 103 12:19:56 -654.844715 142.101194 BFGS: 104 12:19:58 -657.654427 142.587362 BFGS: 105 12:19:59 -660.533512 142.318632 BFGS: 106 12:20:01 -663.500037 141.173257 BFGS: 107 12:20:02 -666.528499 138.926966 BFGS: 108 12:20:04 -669.653442 135.298311 BFGS: 109 12:20:06 -672.832498 129.946808 BFGS: 110 12:20:08 -676.089163 122.335699 BFGS: 111 12:20:10 -679.358449 111.738183 BFGS: 112 12:20:11 -682.637838 96.681585 BFGS: 113 12:20:13 -685.780516 74.285917 BFGS: 114 12:20:15 -688.420804 50.967111 BFGS: 115 12:20:16 -689.349129 49.089766 BFGS: 116 12:20:18 -690.740926 47.759790 BFGS: 117 12:20:20 -691.523069 46.409828 BFGS: 118 12:20:22 -691.944777 45.479573 BFGS: 119 12:20:24 -692.090117 44.963860 BFGS: 120 12:20:25 -692.166221 44.189352 BFGS: 121 12:20:27 -692.192945 44.090871 BFGS: 122 12:20:29 -692.529252 43.029702 BFGS: 123 12:20:30 -693.203770 41.826657 BFGS: 124 12:20:32 -694.192975 40.498237 BFGS: 125 12:20:34 -695.525059 39.183968 BFGS: 126 12:20:36 -697.166395 37.849254 BFGS: 127 12:20:37 -698.918395 36.606110 BFGS: 128 12:20:39 -700.731785 35.432956 BFGS: 129 12:20:41 -702.589377 34.306111 BFGS: 130 12:20:42 -704.501320 33.152769 BFGS: 131 12:20:44 -706.455597 31.979556 BFGS: 132 12:20:46 -708.427375 30.765017 BFGS: 133 12:20:48 -710.395287 29.421089 BFGS: 134 12:20:50 -712.342626 28.490879 BFGS: 135 12:20:52 -714.266056 30.948863 BFGS: 136 12:20:54 -716.161113 33.123989 BFGS: 137 12:20:56 -718.029808 34.940783 BFGS: 138 12:20:57 -719.878521 36.321211 BFGS: 139 12:20:59 -721.728897 37.164160 BFGS: 140 12:21:01 -723.618200 37.342911 BFGS: 141 12:21:03 -725.645084 36.814132 BFGS: 142 12:21:05 -728.047853 35.518438 BFGS: 143 12:21:07 -730.057300 34.931135 BFGS: 144 12:21:09 -731.571476 35.371766 BFGS: 145 12:21:11 -732.969648 36.180286 BFGS: 146 12:21:12 -734.321466 37.164601 BFGS: 147 12:21:14 -735.639911 38.237604 BFGS: 148 12:21:16 -736.925221 39.362233 BFGS: 149 12:21:18 -738.175374 40.511580 BFGS: 150 12:21:20 -739.379060 41.668187 BFGS: 151 12:21:22 -740.529650 42.817208 BFGS: 152 12:21:24 -741.619194 43.933152 BFGS: 153 12:21:26 -742.643936 44.999584 BFGS: 154 12:21:28 -743.601936 45.929769 BFGS: 155 12:21:30 -744.496781 46.735991 BFGS: 156 12:21:32 -745.331949 47.330435 BFGS: 157 12:21:34 -746.113235 47.646582 BFGS: 158 12:21:36 -746.845661 47.613140 BFGS: 159 12:21:38 -747.524429 47.162973 BFGS: 160 12:21:40 -748.153364 46.161750 BFGS: 161 12:21:42 -748.662262 44.940442 BFGS: 162 12:21:44 -749.030782 44.325782 BFGS: 163 12:21:45 -749.303886 44.393965 BFGS: 164 12:21:47 -749.422374 44.450757 BFGS: 165 12:21:49 -749.479210 44.832292 BFGS: 166 12:21:50 -749.497215 44.670811 BFGS: 167 12:21:52 -749.520626 44.739818 BFGS: 168 12:21:54 -749.538098 44.498072 BFGS: 169 12:21:56 -749.607549 44.101771 BFGS: 170 12:21:57 -749.777537 43.078389 BFGS: 171 12:21:59 -750.217636 41.106410 BFGS: 172 12:22:01 -751.178950 37.289342 BFGS: 173 12:22:03 -752.989738 31.124467 BFGS: 174 12:22:05 -756.807126 16.429354 BFGS: 175 12:22:06 -759.909926 19.284189 BFGS: 176 12:22:08 -761.118731 16.660197 BFGS: 177 12:22:10 -761.976774 12.530009 BFGS: 178 12:22:12 -762.545867 8.949918 BFGS: 179 12:22:14 -762.810091 9.524989 BFGS: 180 12:22:15 -762.827848 9.766426 BFGS: 181 12:22:17 -762.831873 9.935470 BFGS: 182 12:22:19 -762.838526 10.372140 BFGS: 183 12:22:21 -762.841210 10.565761 BFGS: 184 12:22:23 -762.860338 11.308229 BFGS: 185 12:22:25 -762.897137 12.349239 BFGS: 186 12:22:26 -763.002967 13.848635 BFGS: 187 12:22:28 -763.244643 15.713766 BFGS: 188 12:22:30 -763.715233 16.268873 BFGS: 189 12:22:32 -764.297867 14.266861 BFGS: 190 12:22:33 -764.950188 9.071843 BFGS: 191 12:22:35 -765.318272 1.337735 BFGS: 192 12:22:37 -765.329851 0.395104 BFGS: 193 12:22:39 -765.330663 0.143930 BFGS: 194 12:22:40 -765.330721 0.045716 BFGS: 195 12:22:42 -765.330724 0.005389 BFGS: 196 12:22:44 -765.330725 0.001680 BFGS: 197 12:22:45 -765.330725 0.000468 BFGS: 198 12:22:47 -765.330725 0.000144 BFGS: 199 12:22:49 -765.330725 0.000024 BFGS: 200 12:22:51 -765.330725 0.000003 BFGS: 201 12:22:52 -765.330725 0.000000 BFGS: 202 12:22:54 -765.330725 0.000000 BFGS: 203 12:22:56 -765.330725 0.000000 BFGS: 204 12:22:58 -765.330725 0.000000 Minimization converged after 204 steps. Maximum force component: 2.003764373681571e-09 eV/Angstrom Maximum stress component: 1.4325187578405565e-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([[5.610826208279007, 0.0001614992258302261, 2.6817888026109886e-35], [-2.805552966571766, 4.8590372829762245, -2.760155229104241e-35], [7.035266437219119e-36, -2.8174123507994752e-36, 1.4316442058505388]]) forces = [[ 1.61444859e-09 1.21122176e-09 3.01164838e-30] [-1.85617311e-09 7.92542612e-10 -1.11868129e-44] [ 2.41724520e-10 -2.00376437e-09 -3.01164838e-30] [-1.61444859e-09 -1.21122176e-09 -3.01164838e-30] [ 1.85617311e-09 -7.92542612e-10 1.20465935e-29] [-2.41724520e-10 2.00376437e-09 3.01164838e-30] [ 4.72147425e-29 -8.17728971e-29 4.64507425e-64] [-4.72147425e-29 8.17728971e-29 -4.64507425e-64] [ 2.88403930e-10 1.50544524e-09 1.20465935e-29] [-1.44795579e-09 -5.02957492e-10 -4.81863742e-29] [ 1.15955186e-09 -1.00248775e-09 8.47031889e-45] [-2.88403930e-10 -1.50544524e-09 2.40931871e-29] [ 1.44795579e-09 5.02957492e-10 4.81863742e-29] [-1.15955186e-09 1.00248775e-09 1.20465935e-29]] stress = [6.51148303e-11 6.51148303e-11 1.43251876e-10 3.78014345e-32 6.54696532e-32 3.33809962e-27] energy per atom = -54.6664803313716 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0