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 16:44:39 -455.507090 40.036759 BFGS: 1 16:44:39 -463.625889 12.317793 BFGS: 2 16:44:40 -465.917348 11.710592 BFGS: 3 16:44:40 -468.147334 11.699405 BFGS: 4 16:44:41 -470.375721 11.388252 BFGS: 5 16:44:42 -472.581852 10.979200 BFGS: 6 16:44:42 -475.117819 11.407027 BFGS: 7 16:44:43 -477.853964 11.902165 BFGS: 8 16:44:43 -480.764678 12.492678 BFGS: 9 16:44:44 -483.786854 13.094715 BFGS: 10 16:44:45 -486.914181 13.712912 BFGS: 11 16:44:46 -490.143511 14.342210 BFGS: 12 16:44:46 -493.477490 14.983438 BFGS: 13 16:44:47 -496.920298 15.638739 BFGS: 14 16:44:48 -500.478369 16.334871 BFGS: 15 16:44:49 -504.154977 17.024169 BFGS: 16 16:44:50 -507.958026 17.755557 BFGS: 17 16:44:51 -511.883481 18.494819 BFGS: 18 16:44:51 -515.949584 19.261160 BFGS: 19 16:44:52 -520.196118 20.067574 BFGS: 20 16:44:53 -524.581967 20.896300 BFGS: 21 16:44:54 -529.135142 21.765257 BFGS: 22 16:44:55 -533.865206 22.672676 BFGS: 23 16:44:56 -538.799323 23.621864 BFGS: 24 16:44:57 -543.954946 24.629635 BFGS: 25 16:44:57 -549.328109 25.734732 BFGS: 26 16:44:58 -554.962724 26.851711 BFGS: 27 16:44:59 -560.851845 28.012039 BFGS: 28 16:45:00 -567.046536 29.259580 BFGS: 29 16:45:01 -573.562942 30.541054 BFGS: 30 16:45:01 -580.440400 31.880029 BFGS: 31 16:45:02 -587.700823 33.267527 BFGS: 32 16:45:03 -595.361328 34.723337 BFGS: 33 16:45:04 -603.410246 36.173911 BFGS: 34 16:45:05 -611.890035 37.633774 BFGS: 35 16:45:06 -620.817873 39.135019 BFGS: 36 16:45:07 -630.251359 40.653136 BFGS: 37 16:45:08 -640.245723 42.230103 BFGS: 38 16:45:08 -650.573985 43.834896 BFGS: 39 16:45:09 -660.030569 45.234601 BFGS: 40 16:45:10 -671.019289 46.920554 BFGS: 41 16:45:11 -679.832084 48.163637 BFGS: 42 16:45:12 -685.620248 48.661896 BFGS: 43 16:45:13 -690.937684 49.052669 BFGS: 44 16:45:14 -696.245779 49.418592 BFGS: 45 16:45:15 -701.581009 49.758170 BFGS: 46 16:45:16 -706.970845 50.070624 BFGS: 47 16:45:17 -712.433584 50.364439 BFGS: 48 16:45:18 -717.974836 50.609689 BFGS: 49 16:45:18 -723.599411 50.846893 BFGS: 50 16:45:19 -729.290488 51.067407 BFGS: 51 16:45:20 -735.021100 51.263078 BFGS: 52 16:45:21 -740.793471 51.443736 BFGS: 53 16:45:22 -746.590586 51.605541 BFGS: 54 16:45:23 -752.410276 51.757167 BFGS: 55 16:45:24 -758.237827 51.885640 BFGS: 56 16:45:25 -764.072563 52.013695 BFGS: 57 16:45:26 -769.945187 52.106611 BFGS: 58 16:45:26 -775.814839 52.181834 BFGS: 59 16:45:27 -781.689886 52.241114 BFGS: 60 16:45:28 -787.564276 52.285992 BFGS: 61 16:45:29 -793.432545 52.317781 BFGS: 62 16:45:30 -799.291272 52.337157 BFGS: 63 16:45:31 -805.140163 52.376543 BFGS: 64 16:45:32 -810.978977 52.379891 BFGS: 65 16:45:33 -816.811398 52.414024 BFGS: 66 16:45:34 -822.626188 52.375735 BFGS: 67 16:45:35 -828.427251 52.332278 BFGS: 68 16:45:35 -834.201536 52.252896 BFGS: 69 16:45:36 -839.962306 52.151897 BFGS: 70 16:45:37 -845.718364 52.021975 BFGS: 71 16:45:38 -851.448928 51.865159 BFGS: 72 16:45:39 -857.154378 51.679852 BFGS: 73 16:45:40 -862.838486 51.484693 BFGS: 74 16:45:41 -868.507391 51.237780 BFGS: 75 16:45:42 -874.155285 50.963369 BFGS: 76 16:45:42 -879.777773 50.651460 BFGS: 77 16:45:43 -885.393364 50.323609 BFGS: 78 16:45:44 -891.021242 49.936073 BFGS: 79 16:45:45 -896.650961 49.498559 BFGS: 80 16:45:46 -902.287995 49.049675 BFGS: 81 16:45:47 -907.945381 48.517480 BFGS: 82 16:45:48 -913.598699 47.924303 BFGS: 83 16:45:49 -919.250379 47.320448 BFGS: 84 16:45:50 -924.898564 46.628029 BFGS: 85 16:45:51 -930.562097 45.837351 BFGS: 86 16:45:52 -936.208274 44.970160 BFGS: 87 16:45:53 -941.861043 44.029468 BFGS: 88 16:45:53 -947.501913 42.978246 BFGS: 89 16:45:54 -952.966224 41.858148 BFGS: 90 16:45:55 -958.183950 40.682898 BFGS: 91 16:45:56 -963.177277 39.450840 BFGS: 92 16:45:57 -967.950521 38.186362 BFGS: 93 16:45:58 -972.523239 36.866567 BFGS: 94 16:45:59 -976.885033 35.476431 BFGS: 95 16:46:00 -981.058661 34.024065 BFGS: 96 16:46:01 -985.026765 32.512483 BFGS: 97 16:46:01 -988.806466 30.979925 BFGS: 98 16:46:02 -992.396301 29.362979 BFGS: 99 16:46:03 -995.823781 27.711797 BFGS: 100 16:46:04 -999.069898 26.009193 BFGS: 101 16:46:05 -1002.137296 24.240735 BFGS: 102 16:46:05 -1005.036827 22.422809 BFGS: 103 16:46:06 -1007.772933 22.697111 BFGS: 104 16:46:07 -1010.363517 24.497123 BFGS: 105 16:46:08 -1012.793106 26.380643 BFGS: 106 16:46:09 -1015.085893 28.282858 BFGS: 107 16:46:10 -1017.249505 30.229448 BFGS: 108 16:46:11 -1019.285447 32.238265 BFGS: 109 16:46:11 -1021.221533 34.243368 BFGS: 110 16:46:12 -1023.066724 36.314265 BFGS: 111 16:46:14 -1024.852123 38.460326 BFGS: 112 16:46:15 -1026.597520 40.603418 BFGS: 113 16:46:16 -1028.312866 42.832325 BFGS: 114 16:46:17 -1030.029845 45.106847 BFGS: 115 16:46:18 -1031.754752 47.463885 BFGS: 116 16:46:19 -1033.531868 49.826685 BFGS: 117 16:46:19 -1035.392740 52.245098 BFGS: 118 16:46:20 -1037.397113 54.703946 BFGS: 119 16:46:21 -1039.612484 57.179937 BFGS: 120 16:46:22 -1042.119378 60.013249 BFGS: 121 16:46:24 -1045.124186 63.177368 BFGS: 122 16:46:25 -1048.918360 67.282315 BFGS: 123 16:46:25 -1053.698398 72.600661 BFGS: 124 16:46:26 -1058.471333 78.537193 BFGS: 125 16:46:27 -1062.921033 85.045617 BFGS: 126 16:46:28 -1066.855521 92.086724 BFGS: 127 16:46:29 -1070.324570 99.345139 BFGS: 128 16:46:31 -1074.532264 107.825536 BFGS: 129 16:46:32 -1078.481123 117.518385 BFGS: 130 16:46:33 -1081.524067 125.584371 BFGS: 131 16:46:34 -1084.486670 133.070582 BFGS: 132 16:46:35 -1087.466391 139.989703 BFGS: 133 16:46:36 -1090.588802 146.474896 BFGS: 134 16:46:38 -1093.915969 152.055354 BFGS: 135 16:46:39 -1097.567315 156.884467 BFGS: 136 16:46:40 -1101.538221 160.322660 BFGS: 137 16:46:41 -1105.956328 162.418620 BFGS: 138 16:46:42 -1110.816847 162.369080 BFGS: 139 16:46:43 -1116.324156 160.069649 BFGS: 140 16:46:44 -1122.335785 154.148935 BFGS: 141 16:46:45 -1129.473363 144.510675 BFGS: 142 16:46:46 -1136.621795 127.884596 BFGS: 143 16:46:47 -1146.306907 107.695988 BFGS: 144 16:46:48 -1151.455154 79.175633 BFGS: 145 16:46:49 -1158.965513 53.226836 BFGS: 146 16:46:50 -1165.228649 27.431514 BFGS: 147 16:46:51 -1167.048068 28.299469 BFGS: 148 16:46:52 -1168.383114 29.331143 BFGS: 149 16:46:53 -1169.390489 30.420155 BFGS: 150 16:46:54 -1170.165503 31.541674 BFGS: 151 16:46:55 -1170.770337 32.668267 BFGS: 152 16:46:56 -1171.256905 33.837809 BFGS: 153 16:46:57 -1171.665261 35.038237 BFGS: 154 16:46:57 -1172.038206 36.407767 BFGS: 155 16:46:58 -1172.390729 37.848381 BFGS: 156 16:47:00 -1172.738685 39.376696 BFGS: 157 16:47:01 -1173.064597 40.767218 BFGS: 158 16:47:02 -1173.351054 42.036830 BFGS: 159 16:47:03 -1173.602279 43.058390 BFGS: 160 16:47:04 -1173.873904 43.635712 BFGS: 161 16:47:05 -1174.440300 43.849290 BFGS: 162 16:47:06 -1175.747987 43.294990 BFGS: 163 16:47:07 -1177.934602 42.097850 BFGS: 164 16:47:08 -1181.386278 40.029787 BFGS: 165 16:47:09 -1184.997124 37.925053 BFGS: 166 16:47:10 -1189.663698 34.628686 BFGS: 167 16:47:11 -1193.632046 32.203076 BFGS: 168 16:47:12 -1197.724776 33.762948 BFGS: 169 16:47:13 -1201.852150 36.213698 BFGS: 170 16:47:14 -1205.855893 41.511021 BFGS: 171 16:47:15 -1209.912113 47.949778 BFGS: 172 16:47:16 -1214.012805 56.145136 BFGS: 173 16:47:18 -1219.302011 66.560350 BFGS: 174 16:47:19 -1225.505077 83.748051 BFGS: 175 16:47:20 -1229.467228 86.361031 BFGS: 176 16:47:21 -1233.829248 89.746145 BFGS: 177 16:47:22 -1237.759519 90.841760 BFGS: 178 16:47:23 -1241.724658 92.129742 BFGS: 179 16:47:24 -1245.516420 92.367754 BFGS: 180 16:47:25 -1249.197589 91.685170 BFGS: 181 16:47:26 -1252.714266 89.643770 BFGS: 182 16:47:27 -1256.087322 86.380782 BFGS: 183 16:47:28 -1259.274781 81.735620 BFGS: 184 16:47:30 -1262.288661 75.954797 BFGS: 185 16:47:31 -1265.064771 68.991105 BFGS: 186 16:47:32 -1267.591244 61.049235 BFGS: 187 16:47:33 -1269.760618 52.114926 BFGS: 188 16:47:34 -1271.563321 42.058280 BFGS: 189 16:47:35 -1272.766511 31.500205 BFGS: 190 16:47:36 -1273.071246 20.647479 BFGS: 191 16:47:37 -1273.617600 20.561083 BFGS: 192 16:47:38 -1274.035606 22.614622 BFGS: 193 16:47:39 -1274.609234 25.009466 BFGS: 194 16:47:40 -1274.925444 27.016420 BFGS: 195 16:47:41 -1275.060579 27.939697 BFGS: 196 16:47:42 -1275.121293 28.468079 BFGS: 197 16:47:44 -1275.141830 28.549574 BFGS: 198 16:47:45 -1275.206691 28.791592 BFGS: 199 16:47:46 -1275.284891 29.020213 BFGS: 200 16:47:47 -1275.591920 29.808689 BFGS: 201 16:47:48 -1276.120584 30.793524 BFGS: 202 16:47:49 -1276.904845 31.754087 BFGS: 203 16:47:51 -1277.938889 32.727175 BFGS: 204 16:47:52 -1279.183125 33.616121 BFGS: 205 16:47:53 -1280.624290 34.324155 BFGS: 206 16:47:54 -1282.248285 34.743874 BFGS: 207 16:47:55 -1284.056723 34.789723 BFGS: 208 16:47:57 -1286.065855 34.967737 BFGS: 209 16:47:58 -1288.291322 34.447559 BFGS: 210 16:47:59 -1290.797484 32.962999 BFGS: 211 16:48:00 -1293.688029 29.847855 BFGS: 212 16:48:02 -1297.226394 29.449736 BFGS: 213 16:48:03 -1300.983754 25.946507 BFGS: 214 16:48:05 -1302.654502 24.445289 BFGS: 215 16:48:07 -1303.765732 24.231914 BFGS: 216 16:48:08 -1304.631601 23.006525 BFGS: 217 16:48:09 -1304.981892 22.351802 BFGS: 218 16:48:11 -1305.053524 21.794743 BFGS: 219 16:48:12 -1305.074850 21.613678 BFGS: 220 16:48:13 -1305.159153 20.765870 BFGS: 221 16:48:15 -1305.253275 19.979002 BFGS: 222 16:48:16 -1305.584785 17.612970 BFGS: 223 16:48:18 -1306.213679 13.519302 BFGS: 224 16:48:19 -1306.814428 10.498691 BFGS: 225 16:48:20 -1307.405183 8.124689 BFGS: 226 16:48:21 -1307.965903 6.138809 BFGS: 227 16:48:22 -1308.461010 4.410455 BFGS: 228 16:48:23 -1308.854116 3.117137 BFGS: 229 16:48:24 -1309.114747 1.697191 BFGS: 230 16:48:26 -1309.219945 0.210652 BFGS: 231 16:48:27 -1309.221165 0.036196 BFGS: 232 16:48:28 -1309.221176 0.018240 BFGS: 233 16:48:29 -1309.221180 0.001077 BFGS: 234 16:48:30 -1309.221180 0.000362 BFGS: 235 16:48:31 -1309.221180 0.000016 BFGS: 236 16:48:32 -1309.221180 0.000001 BFGS: 237 16:48:34 -1309.221180 0.000000 BFGS: 238 16:48:35 -1309.221180 0.000000 BFGS: 239 16:48:36 -1309.221180 0.000000 BFGS: 240 16:48:37 -1309.221180 0.000000 Minimization converged after 240 steps. Maximum force component: 3.9895462480767585e-09 eV/Angstrom Maximum stress component: 3.015898667482474e-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([[4.63303646815659, 5.961604028560816e-34, -4.7461252300006906e-36], [1.6019766927659416e-34, 4.633036468156604, -1.1058033034704068e-17], [8.820809909371322e-35, -5.436625573913738e-18, 2.6715289451244097]]) forces = [[ 3.98954625e-09 6.57867842e-29 -4.21492948e-30] [-3.98954625e-09 4.38578561e-29 -1.15910561e-29] [ 4.38578561e-29 -3.98954625e-09 9.52216425e-27] [ 1.46192854e-28 3.98954625e-09 -9.52216425e-27] [-3.98954625e-09 2.51268967e-29 4.02695558e-45] [ 3.98954625e-09 9.13705336e-29 -4.30500917e-45] [-1.37947546e-43 -3.98954625e-09 9.62332255e-27] [-1.24263926e-28 3.98954625e-09 -9.52216425e-27] [-3.61221075e-09 1.41111590e-09 -1.29747944e-09] [ 3.61221075e-09 -1.41111590e-09 -1.29747944e-09] [ 1.41111590e-09 3.61221075e-09 1.29747944e-09] [-1.41111590e-09 -3.61221075e-09 1.29747944e-09] [ 3.61221075e-09 1.41111590e-09 1.29747944e-09] [-3.61221075e-09 -1.41111590e-09 1.29747944e-09] [-1.41111590e-09 3.61221075e-09 -1.29747944e-09] [ 1.41111590e-09 -3.61221075e-09 -1.29747944e-09] [-3.61221075e-09 1.41111590e-09 -1.29747944e-09] [ 3.61221075e-09 -1.41111590e-09 -1.29747944e-09] [ 1.41111590e-09 3.61221075e-09 1.29747944e-09] [-1.41111590e-09 -3.61221075e-09 1.29747944e-09] [ 3.61221075e-09 1.41111590e-09 1.29747944e-09] [-3.61221075e-09 -1.41111590e-09 1.29747944e-09] [-1.41111590e-09 3.61221075e-09 -1.29747944e-09] [ 1.41111590e-09 -3.61221075e-09 -1.29747944e-09]] stress = [-3.01589867e-10 -3.01589867e-10 2.51708236e-10 6.93960823e-27 2.54938145e-31 2.78903352e-48] energy per atom = -54.550882487614984 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0