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 01:42:55 -264.865360 9.3400 BFGS: 1 01:42:56 -266.309714 10.8363 BFGS: 2 01:42:56 -267.535051 9.4275 BFGS: 3 01:42:56 -268.752155 9.2282 BFGS: 4 01:42:56 -270.047048 8.3437 BFGS: 5 01:42:56 -271.337404 7.4552 BFGS: 6 01:42:56 -272.645206 6.5394 BFGS: 7 01:42:56 -273.980966 7.8267 BFGS: 8 01:42:56 -275.360566 9.3072 BFGS: 9 01:42:56 -276.807706 10.9864 BFGS: 10 01:42:56 -278.343823 12.8712 BFGS: 11 01:42:56 -280.004327 14.9792 BFGS: 12 01:42:56 -281.825270 17.2812 BFGS: 13 01:42:56 -283.857732 19.7822 BFGS: 14 01:42:56 -286.145317 22.4275 BFGS: 15 01:42:56 -288.737285 25.1862 BFGS: 16 01:42:56 -291.695852 28.0306 BFGS: 17 01:42:56 -295.070498 30.8949 BFGS: 18 01:42:56 -298.936463 33.7403 BFGS: 19 01:42:56 -303.349305 36.5059 BFGS: 20 01:42:56 -308.355041 39.1182 BFGS: 21 01:42:56 -313.982174 41.4890 BFGS: 22 01:42:56 -320.238276 43.5765 BFGS: 23 01:42:56 -327.101550 45.2927 BFGS: 24 01:42:56 -334.531825 46.6274 BFGS: 25 01:42:56 -342.475857 47.5487 BFGS: 26 01:42:56 -350.857147 48.0682 BFGS: 27 01:42:57 -359.618150 48.2025 BFGS: 28 01:42:57 -368.661656 47.9667 BFGS: 29 01:42:57 -377.955392 47.3703 BFGS: 30 01:42:57 -387.478187 46.3538 BFGS: 31 01:42:57 -397.403480 44.6615 BFGS: 32 01:42:57 -409.689655 40.6101 BFGS: 33 01:42:57 -421.460720 38.5438 BFGS: 34 01:42:57 -431.460728 41.2154 BFGS: 35 01:42:57 -439.481991 42.8070 BFGS: 36 01:42:57 -446.065675 43.7927 BFGS: 37 01:42:57 -451.938743 44.7622 BFGS: 38 01:42:57 -456.855982 45.7289 BFGS: 39 01:42:57 -460.973239 46.8199 BFGS: 40 01:42:57 -464.315340 47.6123 BFGS: 41 01:42:57 -469.748567 49.0280 BFGS: 42 01:42:57 -478.277676 51.1797 BFGS: 43 01:42:57 -489.008790 53.8683 BFGS: 44 01:42:57 -500.286395 56.7309 BFGS: 45 01:42:57 -512.384006 59.7761 BFGS: 46 01:42:57 -524.819122 62.4812 BFGS: 47 01:42:57 -536.132392 64.0934 BFGS: 48 01:42:58 -545.836250 64.3142 BFGS: 49 01:42:58 -553.270756 63.0640 BFGS: 50 01:42:58 -558.483262 60.8995 BFGS: 51 01:42:58 -562.012663 58.6533 BFGS: 52 01:42:58 -564.517243 56.8822 BFGS: 53 01:42:58 -566.405836 55.6192 BFGS: 54 01:42:58 -567.973559 54.7603 BFGS: 55 01:42:58 -569.373009 54.1923 BFGS: 56 01:42:58 -570.696982 53.8211 BFGS: 57 01:42:58 -571.991013 53.4858 BFGS: 58 01:42:58 -573.283616 53.1385 BFGS: 59 01:42:58 -574.576447 52.7742 BFGS: 60 01:42:58 -575.869700 52.3892 BFGS: 61 01:42:58 -577.164024 51.9842 BFGS: 62 01:42:58 -578.467840 51.5618 BFGS: 63 01:42:58 -579.776583 51.1435 BFGS: 64 01:42:58 -581.094100 50.6784 BFGS: 65 01:42:58 -582.424228 50.2077 BFGS: 66 01:42:58 -583.767752 49.7547 BFGS: 67 01:42:59 -585.124285 49.2254 BFGS: 68 01:42:59 -586.498495 48.6733 BFGS: 69 01:42:59 -587.892937 48.0986 BFGS: 70 01:42:59 -589.308915 47.5009 BFGS: 71 01:42:59 -590.748471 46.8800 BFGS: 72 01:42:59 -592.213481 48.3996 BFGS: 73 01:42:59 -593.703415 51.0025 BFGS: 74 01:42:59 -595.221368 53.6950 BFGS: 75 01:42:59 -596.768340 56.4761 BFGS: 76 01:42:59 -598.344186 59.3432 BFGS: 77 01:42:59 -599.950516 62.2938 BFGS: 78 01:42:59 -601.589996 65.3124 BFGS: 79 01:42:59 -603.257665 68.4203 BFGS: 80 01:42:59 -604.959395 71.5999 BFGS: 81 01:42:59 -606.694060 74.8469 BFGS: 82 01:42:59 -608.463465 78.1567 BFGS: 83 01:42:59 -610.264235 81.5244 BFGS: 84 01:42:59 -612.101065 84.9419 BFGS: 85 01:42:59 -613.972858 88.4019 BFGS: 86 01:43:00 -615.884825 91.8969 BFGS: 87 01:43:00 -617.826992 95.4082 BFGS: 88 01:43:00 -619.807331 98.9564 BFGS: 89 01:43:00 -621.822549 102.5073 BFGS: 90 01:43:00 -623.878516 106.0617 BFGS: 91 01:43:00 -625.971788 109.5966 BFGS: 92 01:43:00 -628.109923 113.1003 BFGS: 93 01:43:00 -630.288056 116.5586 BFGS: 94 01:43:00 -632.514679 119.9560 BFGS: 95 01:43:00 -634.773721 123.2650 BFGS: 96 01:43:00 -637.092575 126.4487 BFGS: 97 01:43:00 -639.448195 129.4929 BFGS: 98 01:43:00 -641.870088 132.3594 BFGS: 99 01:43:00 -644.337645 135.0004 BFGS: 100 01:43:00 -646.871152 137.3741 BFGS: 101 01:43:00 -649.457333 139.3955 BFGS: 102 01:43:00 -652.119719 141.0040 BFGS: 103 01:43:00 -654.844715 142.1012 BFGS: 104 01:43:01 -657.654427 142.5874 BFGS: 105 01:43:01 -660.533512 142.3186 BFGS: 106 01:43:01 -663.500037 141.1733 BFGS: 107 01:43:01 -666.528499 138.9270 BFGS: 108 01:43:01 -669.653442 135.2983 BFGS: 109 01:43:01 -672.832498 129.9468 BFGS: 110 01:43:01 -676.089163 122.3357 BFGS: 111 01:43:01 -679.358449 111.7382 BFGS: 112 01:43:01 -682.637838 96.6816 BFGS: 113 01:43:01 -685.780516 74.2859 BFGS: 114 01:43:01 -688.420804 50.9671 BFGS: 115 01:43:01 -689.349129 49.0898 BFGS: 116 01:43:01 -690.740926 47.7598 BFGS: 117 01:43:01 -691.523069 46.4098 BFGS: 118 01:43:01 -691.944777 45.4796 BFGS: 119 01:43:01 -692.090117 44.9639 BFGS: 120 01:43:02 -692.166221 44.1894 BFGS: 121 01:43:02 -692.192945 44.0909 BFGS: 122 01:43:02 -692.529252 43.0297 BFGS: 123 01:43:02 -693.203770 41.8267 BFGS: 124 01:43:02 -694.192975 40.4982 BFGS: 125 01:43:02 -695.525059 39.1840 BFGS: 126 01:43:02 -697.166395 37.8493 BFGS: 127 01:43:02 -698.918395 36.6061 BFGS: 128 01:43:02 -700.731785 35.4330 BFGS: 129 01:43:02 -702.589377 34.3061 BFGS: 130 01:43:02 -704.501320 33.1528 BFGS: 131 01:43:02 -706.455597 31.9796 BFGS: 132 01:43:02 -708.427375 30.7650 BFGS: 133 01:43:02 -710.395287 29.4211 BFGS: 134 01:43:02 -712.342626 28.4909 BFGS: 135 01:43:03 -714.266056 30.9489 BFGS: 136 01:43:03 -716.161113 33.1240 BFGS: 137 01:43:03 -718.029808 34.9408 BFGS: 138 01:43:03 -719.878521 36.3212 BFGS: 139 01:43:03 -721.728897 37.1642 BFGS: 140 01:43:03 -723.618200 37.3429 BFGS: 141 01:43:03 -725.645084 36.8141 BFGS: 142 01:43:03 -728.047853 35.5184 BFGS: 143 01:43:03 -730.057300 34.9311 BFGS: 144 01:43:03 -731.571476 35.3718 BFGS: 145 01:43:03 -732.969648 36.1803 BFGS: 146 01:43:03 -734.321466 37.1646 BFGS: 147 01:43:03 -735.639911 38.2376 BFGS: 148 01:43:03 -736.925221 39.3622 BFGS: 149 01:43:03 -738.175374 40.5116 BFGS: 150 01:43:04 -739.379060 41.6682 BFGS: 151 01:43:04 -740.529650 42.8172 BFGS: 152 01:43:04 -741.619194 43.9332 BFGS: 153 01:43:04 -742.643936 44.9996 BFGS: 154 01:43:04 -743.601936 45.9298 BFGS: 155 01:43:04 -744.496781 46.7360 BFGS: 156 01:43:04 -745.331949 47.3304 BFGS: 157 01:43:04 -746.113235 47.6466 BFGS: 158 01:43:04 -746.845661 47.6131 BFGS: 159 01:43:04 -747.524429 47.1630 BFGS: 160 01:43:04 -748.153364 46.1617 BFGS: 161 01:43:04 -748.662262 44.9404 BFGS: 162 01:43:04 -749.030782 44.3258 BFGS: 163 01:43:05 -749.303886 44.3940 BFGS: 164 01:43:05 -749.422374 44.4508 BFGS: 165 01:43:05 -749.479210 44.8323 BFGS: 166 01:43:05 -749.497215 44.6708 BFGS: 167 01:43:05 -749.520626 44.7398 BFGS: 168 01:43:05 -749.538098 44.4981 BFGS: 169 01:43:05 -749.607549 44.1018 BFGS: 170 01:43:05 -749.777537 43.0784 BFGS: 171 01:43:05 -750.217636 41.1064 BFGS: 172 01:43:05 -751.178950 37.2893 BFGS: 173 01:43:05 -752.989738 31.1245 BFGS: 174 01:43:05 -756.807126 16.4294 BFGS: 175 01:43:05 -759.909926 19.2842 BFGS: 176 01:43:05 -761.118731 16.6602 BFGS: 177 01:43:06 -761.976774 12.5300 BFGS: 178 01:43:06 -762.545867 8.9499 BFGS: 179 01:43:06 -762.810091 9.5250 BFGS: 180 01:43:06 -762.827848 9.7664 BFGS: 181 01:43:06 -762.831873 9.9355 BFGS: 182 01:43:06 -762.838526 10.3721 BFGS: 183 01:43:06 -762.841210 10.5658 BFGS: 184 01:43:06 -762.860338 11.3082 BFGS: 185 01:43:06 -762.897137 12.3492 BFGS: 186 01:43:06 -763.002967 13.8486 BFGS: 187 01:43:06 -763.244643 15.7138 BFGS: 188 01:43:06 -763.715233 16.2689 BFGS: 189 01:43:06 -764.297867 14.2669 BFGS: 190 01:43:06 -764.950188 9.0718 BFGS: 191 01:43:06 -765.318272 1.3377 BFGS: 192 01:43:07 -765.329851 0.3951 BFGS: 193 01:43:07 -765.330663 0.1439 BFGS: 194 01:43:07 -765.330721 0.0457 BFGS: 195 01:43:07 -765.330724 0.0054 BFGS: 196 01:43:07 -765.330725 0.0017 BFGS: 197 01:43:07 -765.330725 0.0005 BFGS: 198 01:43:07 -765.330725 0.0001 BFGS: 199 01:43:07 -765.330725 0.0000 BFGS: 200 01:43:07 -765.330725 0.0000 BFGS: 201 01:43:07 -765.330725 0.0000 BFGS: 202 01:43:07 -765.330725 0.0000 BFGS: 203 01:43:07 -765.330725 0.0000 BFGS: 204 01:43:07 -765.330725 0.0000 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