element(s): ['C', 'N'] AFLOW prototype label: AB2_tI24_122_d_e Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.479', '0.53031332', '0.94297342', '0.43079052', '0.31107343', '0.28538343'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'N'] representative atom coordinates = [[0.94297342 0.25 0.125 ] [0.43079052 0.31107343 0.28538343]] spacegroup = 122 cell = [[6.479, 0, 0], [0, 6.479, 0], [0, 0, 3.4359]] ========================================= Step Time Energy fmax BFGS: 0 12:12:38 -455.507090 40.036759 BFGS: 1 12:12:38 -463.625889 12.317793 BFGS: 2 12:12:38 -465.917348 11.710592 BFGS: 3 12:12:38 -468.147334 11.699405 BFGS: 4 12:12:38 -470.375721 11.388252 BFGS: 5 12:12:38 -472.581852 10.979200 BFGS: 6 12:12:38 -475.117819 11.407027 BFGS: 7 12:12:38 -477.853964 11.902165 BFGS: 8 12:12:38 -480.764678 12.492678 BFGS: 9 12:12:39 -483.786854 13.094715 BFGS: 10 12:12:39 -486.914181 13.712912 BFGS: 11 12:12:39 -490.143511 14.342210 BFGS: 12 12:12:39 -493.477490 14.983438 BFGS: 13 12:12:39 -496.920298 15.638739 BFGS: 14 12:12:39 -500.478369 16.334871 BFGS: 15 12:12:39 -504.154977 17.024169 BFGS: 16 12:12:39 -507.958026 17.755557 BFGS: 17 12:12:39 -511.883481 18.494819 BFGS: 18 12:12:39 -515.949584 19.261160 BFGS: 19 12:12:39 -520.196118 20.067574 BFGS: 20 12:12:39 -524.581967 20.896300 BFGS: 21 12:12:39 -529.135142 21.765257 BFGS: 22 12:12:39 -533.865206 22.672676 BFGS: 23 12:12:39 -538.799323 23.621864 BFGS: 24 12:12:39 -543.954946 24.629635 BFGS: 25 12:12:39 -549.328109 25.734732 BFGS: 26 12:12:39 -554.962724 26.851711 BFGS: 27 12:12:39 -560.851845 28.012039 BFGS: 28 12:12:39 -567.046536 29.259580 BFGS: 29 12:12:40 -573.562942 30.541054 BFGS: 30 12:12:40 -580.440400 31.880029 BFGS: 31 12:12:40 -587.700823 33.267527 BFGS: 32 12:12:40 -595.361328 34.723337 BFGS: 33 12:12:40 -603.410246 36.173911 BFGS: 34 12:12:40 -611.890035 37.633774 BFGS: 35 12:12:40 -620.817873 39.135019 BFGS: 36 12:12:40 -630.251359 40.653136 BFGS: 37 12:12:40 -640.245723 42.230103 BFGS: 38 12:12:40 -650.573985 43.834896 BFGS: 39 12:12:40 -660.030569 45.234601 BFGS: 40 12:12:40 -671.019289 46.920554 BFGS: 41 12:12:40 -679.832084 48.163637 BFGS: 42 12:12:40 -685.620248 48.661896 BFGS: 43 12:12:40 -690.937684 49.052669 BFGS: 44 12:12:40 -696.245779 49.418592 BFGS: 45 12:12:40 -701.581009 49.758170 BFGS: 46 12:12:41 -706.970845 50.070624 BFGS: 47 12:12:41 -712.433584 50.364439 BFGS: 48 12:12:41 -717.974836 50.609689 BFGS: 49 12:12:41 -723.599411 50.846893 BFGS: 50 12:12:41 -729.290488 51.067407 BFGS: 51 12:12:41 -735.021100 51.263078 BFGS: 52 12:12:41 -740.793471 51.443736 BFGS: 53 12:12:41 -746.590586 51.605541 BFGS: 54 12:12:41 -752.410276 51.757167 BFGS: 55 12:12:41 -758.237827 51.885640 BFGS: 56 12:12:41 -764.072563 52.013695 BFGS: 57 12:12:41 -769.945187 52.106611 BFGS: 58 12:12:41 -775.814839 52.181834 BFGS: 59 12:12:41 -781.689886 52.241114 BFGS: 60 12:12:41 -787.564276 52.285992 BFGS: 61 12:12:41 -793.432545 52.317781 BFGS: 62 12:12:42 -799.291272 52.337157 BFGS: 63 12:12:42 -805.140163 52.376543 BFGS: 64 12:12:42 -810.978977 52.379891 BFGS: 65 12:12:42 -816.811398 52.414024 BFGS: 66 12:12:42 -822.626188 52.375735 BFGS: 67 12:12:42 -828.427251 52.332278 BFGS: 68 12:12:42 -834.201536 52.252896 BFGS: 69 12:12:42 -839.962306 52.151897 BFGS: 70 12:12:42 -845.718364 52.021975 BFGS: 71 12:12:42 -851.448928 51.865159 BFGS: 72 12:12:42 -857.154378 51.679852 BFGS: 73 12:12:42 -862.838486 51.484693 BFGS: 74 12:12:42 -868.507391 51.237780 BFGS: 75 12:12:42 -874.155285 50.963369 BFGS: 76 12:12:42 -879.777774 50.651460 BFGS: 77 12:12:42 -885.393364 50.323609 BFGS: 78 12:12:42 -891.021242 49.936073 BFGS: 79 12:12:43 -896.650961 49.498559 BFGS: 80 12:12:43 -902.287995 49.049675 BFGS: 81 12:12:43 -907.945381 48.517480 BFGS: 82 12:12:43 -913.598700 47.924303 BFGS: 83 12:12:43 -919.250379 47.320448 BFGS: 84 12:12:43 -924.898564 46.628029 BFGS: 85 12:12:43 -930.562097 45.837351 BFGS: 86 12:12:43 -936.208274 44.970160 BFGS: 87 12:12:43 -941.861043 44.029468 BFGS: 88 12:12:43 -947.501913 42.978246 BFGS: 89 12:12:43 -952.966224 41.858148 BFGS: 90 12:12:43 -958.183950 40.682898 BFGS: 91 12:12:43 -963.177277 39.450840 BFGS: 92 12:12:43 -967.950521 38.186362 BFGS: 93 12:12:43 -972.523239 36.866567 BFGS: 94 12:12:44 -976.885033 35.476431 BFGS: 95 12:12:44 -981.058661 34.024065 BFGS: 96 12:12:44 -985.026765 32.512483 BFGS: 97 12:12:44 -988.806466 30.979925 BFGS: 98 12:12:44 -992.396301 29.362978 BFGS: 99 12:12:44 -995.823781 27.711797 BFGS: 100 12:12:44 -999.069898 26.009193 BFGS: 101 12:12:44 -1002.137296 24.240735 BFGS: 102 12:12:44 -1005.036827 22.422809 BFGS: 103 12:12:44 -1007.772933 22.697111 BFGS: 104 12:12:44 -1010.363517 24.497123 BFGS: 105 12:12:44 -1012.793106 26.380643 BFGS: 106 12:12:44 -1015.085892 28.282858 BFGS: 107 12:12:44 -1017.249505 30.229447 BFGS: 108 12:12:44 -1019.285447 32.238265 BFGS: 109 12:12:44 -1021.221533 34.243368 BFGS: 110 12:12:45 -1023.066724 36.314265 BFGS: 111 12:12:45 -1024.852123 38.460326 BFGS: 112 12:12:45 -1026.597520 40.603418 BFGS: 113 12:12:45 -1028.312866 42.832325 BFGS: 114 12:12:45 -1030.029845 45.106847 BFGS: 115 12:12:45 -1031.754752 47.463885 BFGS: 116 12:12:45 -1033.531868 49.826685 BFGS: 117 12:12:45 -1035.392740 52.245098 BFGS: 118 12:12:45 -1037.397113 54.703946 BFGS: 119 12:12:45 -1039.612484 57.179937 BFGS: 120 12:12:45 -1042.119378 60.013249 BFGS: 121 12:12:45 -1045.124186 63.177369 BFGS: 122 12:12:45 -1048.918359 67.282315 BFGS: 123 12:12:45 -1053.698398 72.600662 BFGS: 124 12:12:46 -1058.471332 78.537193 BFGS: 125 12:12:46 -1062.921031 85.045618 BFGS: 126 12:12:46 -1066.855519 92.086726 BFGS: 127 12:12:46 -1070.324568 99.345140 BFGS: 128 12:12:46 -1074.532262 107.825539 BFGS: 129 12:12:46 -1078.481120 117.518395 BFGS: 130 12:12:46 -1081.524058 125.584367 BFGS: 131 12:12:46 -1084.486662 133.070550 BFGS: 132 12:12:46 -1087.466388 139.989679 BFGS: 133 12:12:46 -1090.588798 146.474841 BFGS: 134 12:12:46 -1093.915972 152.055302 BFGS: 135 12:12:46 -1097.567320 156.884383 BFGS: 136 12:12:46 -1101.538238 160.322576 BFGS: 137 12:12:47 -1105.956349 162.418494 BFGS: 138 12:12:47 -1110.816887 162.368954 BFGS: 139 12:12:47 -1116.324198 160.069454 BFGS: 140 12:12:47 -1122.335866 154.148751 BFGS: 141 12:12:47 -1129.473406 144.510343 BFGS: 142 12:12:47 -1136.622004 127.884267 BFGS: 143 12:12:47 -1146.306976 107.694897 BFGS: 144 12:12:47 -1151.455249 79.174141 BFGS: 145 12:12:47 -1158.965375 53.228464 BFGS: 146 12:12:47 -1165.228924 27.431568 BFGS: 147 12:12:47 -1167.048274 28.299484 BFGS: 148 12:12:47 -1168.383281 29.331121 BFGS: 149 12:12:48 -1169.390637 30.420111 BFGS: 150 12:12:48 -1170.165642 31.541615 BFGS: 151 12:12:48 -1170.770477 32.668203 BFGS: 152 12:12:48 -1171.257051 33.837752 BFGS: 153 12:12:48 -1171.665416 35.038192 BFGS: 154 12:12:48 -1172.038372 36.407732 BFGS: 155 12:12:48 -1172.390900 37.848333 BFGS: 156 12:12:48 -1172.738858 39.376628 BFGS: 157 12:12:48 -1173.064771 40.767131 BFGS: 158 12:12:48 -1173.351233 42.036731 BFGS: 159 12:12:48 -1173.602462 43.058296 BFGS: 160 12:12:48 -1173.874093 43.635759 BFGS: 161 12:12:48 -1174.440331 43.849330 BFGS: 162 12:12:48 -1175.747991 43.295105 BFGS: 163 12:12:49 -1177.934364 42.098038 BFGS: 164 12:12:49 -1181.385591 40.030334 BFGS: 165 12:12:49 -1184.996528 37.925549 BFGS: 166 12:12:49 -1189.662985 34.629526 BFGS: 167 12:12:49 -1193.631292 32.201493 BFGS: 168 12:12:49 -1197.724145 33.761333 BFGS: 169 12:12:49 -1201.851662 36.211735 BFGS: 170 12:12:49 -1205.855515 41.509001 BFGS: 171 12:12:49 -1209.911786 47.947879 BFGS: 172 12:12:49 -1214.012649 56.143516 BFGS: 173 12:12:49 -1219.302208 66.560000 BFGS: 174 12:12:49 -1225.508440 83.752382 BFGS: 175 12:12:50 -1229.469684 86.360953 BFGS: 176 12:12:50 -1233.831477 89.745178 BFGS: 177 12:12:50 -1237.761684 90.840197 BFGS: 178 12:12:50 -1241.726830 92.127651 BFGS: 179 12:12:50 -1245.518669 92.365122 BFGS: 180 12:12:50 -1249.199953 91.681898 BFGS: 181 12:12:50 -1252.716786 89.639804 BFGS: 182 12:12:50 -1256.090013 86.376012 BFGS: 183 12:12:50 -1259.277649 81.729959 BFGS: 184 12:12:50 -1262.291689 75.948131 BFGS: 185 12:12:50 -1265.067925 68.983315 BFGS: 186 12:12:50 -1267.594454 61.040184 BFGS: 187 12:12:51 -1269.763772 52.104461 BFGS: 188 12:12:51 -1271.566276 42.045795 BFGS: 189 12:12:51 -1272.768903 31.486334 BFGS: 190 12:12:51 -1273.072745 20.637371 BFGS: 191 12:12:51 -1273.619595 20.563496 BFGS: 192 12:12:51 -1274.037991 22.615353 BFGS: 193 12:12:51 -1274.611396 25.012245 BFGS: 194 12:12:51 -1274.927389 27.020577 BFGS: 195 12:12:51 -1275.062511 27.940112 BFGS: 196 12:12:51 -1275.123279 28.463488 BFGS: 197 12:12:51 -1275.143773 28.541606 BFGS: 198 12:12:52 -1275.209625 28.774280 BFGS: 199 12:12:52 -1275.289465 28.999124 BFGS: 200 12:12:52 -1275.601651 29.777428 BFGS: 201 12:12:52 -1276.135084 30.746691 BFGS: 202 12:12:52 -1276.924879 31.694288 BFGS: 203 12:12:52 -1277.964358 32.654689 BFGS: 204 12:12:52 -1279.213599 33.531517 BFGS: 205 12:12:52 -1280.659544 34.226718 BFGS: 206 12:12:52 -1282.288152 34.633152 BFGS: 207 12:12:52 -1284.101184 34.717842 BFGS: 208 12:12:52 -1286.115052 34.880799 BFGS: 209 12:12:52 -1288.345474 34.342500 BFGS: 210 12:12:53 -1290.857364 32.833622 BFGS: 211 12:12:53 -1293.755237 29.679109 BFGS: 212 12:12:53 -1297.305507 29.432722 BFGS: 213 12:12:53 -1301.015962 25.844275 BFGS: 214 12:12:53 -1302.687182 24.449275 BFGS: 215 12:12:53 -1303.781413 24.263994 BFGS: 216 12:12:53 -1304.639921 23.047099 BFGS: 217 12:12:53 -1304.984224 22.343534 BFGS: 218 12:12:53 -1305.051656 21.799832 BFGS: 219 12:12:53 -1305.072851 21.606675 BFGS: 220 12:12:53 -1305.141190 20.841603 BFGS: 221 12:12:54 -1305.212311 20.198352 BFGS: 222 12:12:54 -1305.478410 18.159555 BFGS: 223 12:12:54 -1305.997364 14.707789 BFGS: 224 12:12:54 -1306.612697 11.432134 BFGS: 225 12:12:54 -1307.210088 8.877429 BFGS: 226 12:12:54 -1307.784531 6.750233 BFGS: 227 12:12:54 -1308.305733 5.191031 BFGS: 228 12:12:54 -1308.737693 3.876545 BFGS: 229 12:12:54 -1309.046642 2.378647 BFGS: 230 12:12:54 -1309.205277 0.738582 BFGS: 231 12:12:54 -1309.221116 0.079118 BFGS: 232 12:12:54 -1309.221164 0.036844 BFGS: 233 12:12:55 -1309.221179 0.004799 BFGS: 234 12:12:55 -1309.221180 0.000946 BFGS: 235 12:12:55 -1309.221180 0.000158 BFGS: 236 12:12:55 -1309.221180 0.000027 BFGS: 237 12:12:55 -1309.221180 0.000001 BFGS: 238 12:12:55 -1309.221180 0.000000 BFGS: 239 12:12:55 -1309.221180 0.000000 BFGS: 240 12:12:55 -1309.221180 0.000000 BFGS: 241 12:12:55 -1309.221180 0.000000 Minimization converged after 241 steps. Maximum force component: 3.67028524180013e-09 eV/Angstrom Maximum stress component: 2.1906503203115434e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.86486444 0.25 0.125 ] [0.13513556 0.75 0.125 ] [0.25 0.13513556 0.875 ] [0.75 0.86486444 0.875 ] [0.63513556 0.25 0.625 ] [0.36486444 0.75 0.625 ] [0.75 0.63513556 0.375 ] [0.25 0.36486444 0.375 ] [0.60064416 0.39358405 0.18180623] [0.39935584 0.60641595 0.18180623] [0.39358405 0.39935584 0.81819377] [0.60641595 0.60064416 0.81819377] [0.89935584 0.39358405 0.56819377] [0.10064416 0.60641595 0.56819377] [0.10641595 0.39935584 0.93180623] [0.89358405 0.60064416 0.93180623] [0.10064416 0.89358405 0.68180623] [0.89935584 0.10641595 0.68180623] [0.89358405 0.89935584 0.31819377] [0.10641595 0.10064416 0.31819377] [0.39935584 0.89358405 0.06819377] [0.60064416 0.10641595 0.06819377] [0.60641595 0.89935584 0.43180623] [0.39358405 0.10064416 0.43180623]] cellpar = Cell([[4.6330364681579725, -2.1246384243729892e-35, -1.2679587795583134e-36], [2.599500490979941e-34, 4.633036468157949, 6.580006800483604e-18], [-7.718243610591917e-35, 3.718957948633357e-18, 2.6715289451240065]]) forces = [[ 3.67028524e-09 -2.92385707e-29 -6.74388717e-29] [-3.67028524e-09 1.67140073e-44 -8.42985897e-29] [-2.92385707e-29 -3.67028524e-09 -5.21267251e-27] [ 2.05932078e-43 3.67028524e-09 5.21267251e-27] [-3.67028524e-09 1.67374772e-44 -6.74388717e-29] [ 3.67028524e-09 -1.46192854e-29 -6.74388717e-29] [-5.84771415e-29 -3.67028524e-09 -5.17473815e-27] [ 2.92385707e-29 3.67028524e-09 5.24639195e-27] [-2.91427654e-09 1.50956524e-09 -9.15595267e-10] [ 2.91427654e-09 -1.50956524e-09 -9.15595267e-10] [ 1.50956524e-09 2.91427654e-09 9.15595267e-10] [-1.50956524e-09 -2.91427654e-09 9.15595267e-10] [ 2.91427654e-09 1.50956524e-09 9.15595267e-10] [-2.91427654e-09 -1.50956524e-09 9.15595267e-10] [-1.50956524e-09 2.91427654e-09 -9.15595267e-10] [ 1.50956524e-09 -2.91427654e-09 -9.15595267e-10] [-2.91427654e-09 1.50956524e-09 -9.15595267e-10] [ 2.91427654e-09 -1.50956524e-09 -9.15595267e-10] [ 1.50956524e-09 2.91427654e-09 9.15595267e-10] [-1.50956524e-09 -2.91427654e-09 9.15595267e-10] [ 2.91427654e-09 1.50956524e-09 9.15595267e-10] [-2.91427654e-09 -1.50956524e-09 9.15595267e-10] [-1.50956524e-09 2.91427654e-09 -9.15595267e-10] [ 1.50956524e-09 -2.91427654e-09 -9.15595267e-10]] stress = [-1.73986399e-10 -1.73986399e-10 2.19065032e-10 1.22102252e-26 -2.54938145e-31 -1.08440321e-48] energy per atom = -54.5508824876155 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0