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 13:43:39 -455.507090 40.0368 BFGS: 1 13:43:39 -463.625889 12.3178 BFGS: 2 13:43:39 -465.917348 11.7106 BFGS: 3 13:43:39 -468.147334 11.6994 BFGS: 4 13:43:39 -470.375721 11.3883 BFGS: 5 13:43:39 -472.581852 10.9792 BFGS: 6 13:43:39 -475.117819 11.4070 BFGS: 7 13:43:39 -477.853964 11.9022 BFGS: 8 13:43:39 -480.764678 12.4927 BFGS: 9 13:43:39 -483.786854 13.0947 BFGS: 10 13:43:39 -486.914181 13.7129 BFGS: 11 13:43:39 -490.143511 14.3422 BFGS: 12 13:43:40 -493.477490 14.9834 BFGS: 13 13:43:40 -496.920298 15.6387 BFGS: 14 13:43:40 -500.478369 16.3349 BFGS: 15 13:43:40 -504.154977 17.0242 BFGS: 16 13:43:40 -507.958026 17.7556 BFGS: 17 13:43:40 -511.883481 18.4948 BFGS: 18 13:43:40 -515.949584 19.2612 BFGS: 19 13:43:40 -520.196118 20.0676 BFGS: 20 13:43:40 -524.581967 20.8963 BFGS: 21 13:43:40 -529.135142 21.7653 BFGS: 22 13:43:40 -533.865206 22.6727 BFGS: 23 13:43:41 -538.799323 23.6219 BFGS: 24 13:43:41 -543.954946 24.6296 BFGS: 25 13:43:41 -549.328109 25.7347 BFGS: 26 13:43:41 -554.962724 26.8517 BFGS: 27 13:43:41 -560.851845 28.0120 BFGS: 28 13:43:41 -567.046536 29.2596 BFGS: 29 13:43:41 -573.562942 30.5411 BFGS: 30 13:43:41 -580.440400 31.8800 BFGS: 31 13:43:41 -587.700823 33.2675 BFGS: 32 13:43:42 -595.361328 34.7233 BFGS: 33 13:43:42 -603.410246 36.1739 BFGS: 34 13:43:42 -611.890035 37.6338 BFGS: 35 13:43:42 -620.817873 39.1350 BFGS: 36 13:43:42 -630.251359 40.6531 BFGS: 37 13:43:42 -640.245723 42.2301 BFGS: 38 13:43:42 -650.573985 43.8349 BFGS: 39 13:43:42 -660.030569 45.2346 BFGS: 40 13:43:42 -671.019289 46.9206 BFGS: 41 13:43:42 -679.832084 48.1636 BFGS: 42 13:43:42 -685.620248 48.6619 BFGS: 43 13:43:42 -690.937684 49.0527 BFGS: 44 13:43:43 -696.245779 49.4186 BFGS: 45 13:43:43 -701.581009 49.7582 BFGS: 46 13:43:43 -706.970845 50.0706 BFGS: 47 13:43:43 -712.433584 50.3644 BFGS: 48 13:43:43 -717.974836 50.6097 BFGS: 49 13:43:43 -723.599411 50.8469 BFGS: 50 13:43:43 -729.290488 51.0674 BFGS: 51 13:43:43 -735.021100 51.2631 BFGS: 52 13:43:43 -740.793471 51.4437 BFGS: 53 13:43:43 -746.590586 51.6055 BFGS: 54 13:43:43 -752.410276 51.7572 BFGS: 55 13:43:43 -758.237827 51.8856 BFGS: 56 13:43:43 -764.072563 52.0137 BFGS: 57 13:43:43 -769.945187 52.1066 BFGS: 58 13:43:43 -775.814839 52.1818 BFGS: 59 13:43:43 -781.689886 52.2411 BFGS: 60 13:43:44 -787.564276 52.2860 BFGS: 61 13:43:44 -793.432545 52.3178 BFGS: 62 13:43:44 -799.291272 52.3372 BFGS: 63 13:43:44 -805.140163 52.3765 BFGS: 64 13:43:44 -810.978977 52.3799 BFGS: 65 13:43:44 -816.811398 52.4140 BFGS: 66 13:43:44 -822.626188 52.3757 BFGS: 67 13:43:44 -828.427251 52.3323 BFGS: 68 13:43:44 -834.201536 52.2529 BFGS: 69 13:43:44 -839.962306 52.1519 BFGS: 70 13:43:44 -845.718364 52.0220 BFGS: 71 13:43:44 -851.448928 51.8652 BFGS: 72 13:43:44 -857.154378 51.6799 BFGS: 73 13:43:44 -862.838486 51.4847 BFGS: 74 13:43:44 -868.507391 51.2378 BFGS: 75 13:43:45 -874.155285 50.9634 BFGS: 76 13:43:45 -879.777773 50.6515 BFGS: 77 13:43:45 -885.393364 50.3236 BFGS: 78 13:43:45 -891.021242 49.9361 BFGS: 79 13:43:45 -896.650961 49.4986 BFGS: 80 13:43:45 -902.287995 49.0497 BFGS: 81 13:43:45 -907.945381 48.5175 BFGS: 82 13:43:45 -913.598699 47.9243 BFGS: 83 13:43:45 -919.250379 47.3204 BFGS: 84 13:43:45 -924.898564 46.6280 BFGS: 85 13:43:45 -930.562097 45.8374 BFGS: 86 13:43:45 -936.208274 44.9702 BFGS: 87 13:43:45 -941.861043 44.0295 BFGS: 88 13:43:45 -947.501913 42.9782 BFGS: 89 13:43:46 -952.966224 41.8581 BFGS: 90 13:43:46 -958.183950 40.6829 BFGS: 91 13:43:46 -963.177277 39.4508 BFGS: 92 13:43:46 -967.950521 38.1864 BFGS: 93 13:43:46 -972.523239 36.8666 BFGS: 94 13:43:46 -976.885033 35.4764 BFGS: 95 13:43:46 -981.058661 34.0241 BFGS: 96 13:43:46 -985.026765 32.5125 BFGS: 97 13:43:46 -988.806466 30.9799 BFGS: 98 13:43:46 -992.396301 29.3630 BFGS: 99 13:43:46 -995.823781 27.7118 BFGS: 100 13:43:46 -999.069898 26.0092 BFGS: 101 13:43:46 -1002.137296 24.2407 BFGS: 102 13:43:46 -1005.036827 22.4228 BFGS: 103 13:43:47 -1007.772933 22.6971 BFGS: 104 13:43:47 -1010.363517 24.4971 BFGS: 105 13:43:47 -1012.793106 26.3806 BFGS: 106 13:43:47 -1015.085893 28.2829 BFGS: 107 13:43:47 -1017.249505 30.2294 BFGS: 108 13:43:47 -1019.285447 32.2383 BFGS: 109 13:43:47 -1021.221533 34.2434 BFGS: 110 13:43:47 -1023.066724 36.3143 BFGS: 111 13:43:47 -1024.852123 38.4603 BFGS: 112 13:43:47 -1026.597520 40.6034 BFGS: 113 13:43:47 -1028.312866 42.8323 BFGS: 114 13:43:47 -1030.029845 45.1068 BFGS: 115 13:43:48 -1031.754752 47.4639 BFGS: 116 13:43:48 -1033.531868 49.8267 BFGS: 117 13:43:48 -1035.392740 52.2451 BFGS: 118 13:43:48 -1037.397113 54.7039 BFGS: 119 13:43:48 -1039.612484 57.1799 BFGS: 120 13:43:48 -1042.119378 60.0132 BFGS: 121 13:43:48 -1045.124186 63.1774 BFGS: 122 13:43:48 -1048.918360 67.2823 BFGS: 123 13:43:48 -1053.698398 72.6007 BFGS: 124 13:43:48 -1058.471333 78.5372 BFGS: 125 13:43:48 -1062.921033 85.0456 BFGS: 126 13:43:48 -1066.855521 92.0867 BFGS: 127 13:43:48 -1070.324570 99.3451 BFGS: 128 13:43:49 -1074.532264 107.8255 BFGS: 129 13:43:49 -1078.481123 117.5184 BFGS: 130 13:43:49 -1081.524067 125.5844 BFGS: 131 13:43:49 -1084.486670 133.0706 BFGS: 132 13:43:49 -1087.466391 139.9897 BFGS: 133 13:43:49 -1090.588802 146.4749 BFGS: 134 13:43:49 -1093.915969 152.0554 BFGS: 135 13:43:49 -1097.567315 156.8845 BFGS: 136 13:43:49 -1101.538221 160.3227 BFGS: 137 13:43:49 -1105.956328 162.4186 BFGS: 138 13:43:49 -1110.816847 162.3691 BFGS: 139 13:43:49 -1116.324156 160.0696 BFGS: 140 13:43:50 -1122.335785 154.1489 BFGS: 141 13:43:50 -1129.473363 144.5107 BFGS: 142 13:43:50 -1136.621795 127.8846 BFGS: 143 13:43:50 -1146.306907 107.6960 BFGS: 144 13:43:50 -1151.455154 79.1756 BFGS: 145 13:43:50 -1158.965513 53.2268 BFGS: 146 13:43:50 -1165.228649 27.4315 BFGS: 147 13:43:50 -1167.048068 28.2995 BFGS: 148 13:43:50 -1168.383114 29.3311 BFGS: 149 13:43:50 -1169.390489 30.4202 BFGS: 150 13:43:50 -1170.165503 31.5417 BFGS: 151 13:43:50 -1170.770337 32.6683 BFGS: 152 13:43:50 -1171.256905 33.8378 BFGS: 153 13:43:51 -1171.665261 35.0382 BFGS: 154 13:43:51 -1172.038206 36.4078 BFGS: 155 13:43:51 -1172.390729 37.8484 BFGS: 156 13:43:51 -1172.738685 39.3767 BFGS: 157 13:43:51 -1173.064597 40.7672 BFGS: 158 13:43:51 -1173.351054 42.0368 BFGS: 159 13:43:51 -1173.602279 43.0584 BFGS: 160 13:43:51 -1173.873904 43.6357 BFGS: 161 13:43:51 -1174.440300 43.8493 BFGS: 162 13:43:51 -1175.747987 43.2950 BFGS: 163 13:43:52 -1177.934602 42.0978 BFGS: 164 13:43:52 -1181.386278 40.0298 BFGS: 165 13:43:52 -1184.997124 37.9251 BFGS: 166 13:43:52 -1189.663698 34.6287 BFGS: 167 13:43:52 -1193.632046 32.2031 BFGS: 168 13:43:52 -1197.724776 33.7629 BFGS: 169 13:43:52 -1201.852150 36.2137 BFGS: 170 13:43:52 -1205.855893 41.5110 BFGS: 171 13:43:52 -1209.912113 47.9498 BFGS: 172 13:43:53 -1214.012805 56.1451 BFGS: 173 13:43:53 -1219.302011 66.5603 BFGS: 174 13:43:53 -1225.505077 83.7481 BFGS: 175 13:43:53 -1229.467228 86.3610 BFGS: 176 13:43:53 -1233.829248 89.7461 BFGS: 177 13:43:54 -1237.759519 90.8418 BFGS: 178 13:43:54 -1241.724658 92.1297 BFGS: 179 13:43:54 -1245.516420 92.3678 BFGS: 180 13:43:54 -1249.197589 91.6852 BFGS: 181 13:43:54 -1252.714266 89.6438 BFGS: 182 13:43:54 -1256.087322 86.3808 BFGS: 183 13:43:54 -1259.274781 81.7356 BFGS: 184 13:43:55 -1262.288661 75.9548 BFGS: 185 13:43:55 -1265.064771 68.9911 BFGS: 186 13:43:55 -1267.591244 61.0492 BFGS: 187 13:43:55 -1269.760618 52.1149 BFGS: 188 13:43:55 -1271.563321 42.0583 BFGS: 189 13:43:55 -1272.766511 31.5002 BFGS: 190 13:43:55 -1273.071246 20.6475 BFGS: 191 13:43:55 -1273.617600 20.5611 BFGS: 192 13:43:55 -1274.035606 22.6146 BFGS: 193 13:43:55 -1274.609234 25.0095 BFGS: 194 13:43:56 -1274.925444 27.0164 BFGS: 195 13:43:56 -1275.060579 27.9397 BFGS: 196 13:43:56 -1275.121293 28.4681 BFGS: 197 13:43:56 -1275.141830 28.5496 BFGS: 198 13:43:56 -1275.206691 28.7916 BFGS: 199 13:43:56 -1275.284891 29.0202 BFGS: 200 13:43:56 -1275.591920 29.8087 BFGS: 201 13:43:56 -1276.120584 30.7935 BFGS: 202 13:43:56 -1276.904845 31.7541 BFGS: 203 13:43:56 -1277.938889 32.7272 BFGS: 204 13:43:56 -1279.183125 33.6161 BFGS: 205 13:43:57 -1280.624290 34.3242 BFGS: 206 13:43:57 -1282.248285 34.7439 BFGS: 207 13:43:57 -1284.056723 34.7897 BFGS: 208 13:43:57 -1286.065855 34.9677 BFGS: 209 13:43:57 -1288.291322 34.4476 BFGS: 210 13:43:57 -1290.797484 32.9630 BFGS: 211 13:43:57 -1293.688029 29.8479 BFGS: 212 13:43:57 -1297.226394 29.4497 BFGS: 213 13:43:57 -1300.983754 25.9465 BFGS: 214 13:43:57 -1302.654502 24.4453 BFGS: 215 13:43:57 -1303.765732 24.2319 BFGS: 216 13:43:58 -1304.631601 23.0065 BFGS: 217 13:43:58 -1304.981892 22.3518 BFGS: 218 13:43:58 -1305.053524 21.7947 BFGS: 219 13:43:58 -1305.074850 21.6137 BFGS: 220 13:43:58 -1305.159153 20.7659 BFGS: 221 13:43:58 -1305.253275 19.9790 BFGS: 222 13:43:58 -1305.584785 17.6130 BFGS: 223 13:43:58 -1306.213679 13.5193 BFGS: 224 13:43:58 -1306.814428 10.4987 BFGS: 225 13:43:58 -1307.405183 8.1247 BFGS: 226 13:43:58 -1307.965903 6.1388 BFGS: 227 13:43:58 -1308.461010 4.4105 BFGS: 228 13:43:59 -1308.854116 3.1171 BFGS: 229 13:43:59 -1309.114747 1.6972 BFGS: 230 13:43:59 -1309.219945 0.2107 BFGS: 231 13:43:59 -1309.221165 0.0362 BFGS: 232 13:43:59 -1309.221176 0.0182 BFGS: 233 13:43:59 -1309.221180 0.0011 BFGS: 234 13:43:59 -1309.221180 0.0004 BFGS: 235 13:43:59 -1309.221180 0.0000 BFGS: 236 13:43:59 -1309.221180 0.0000 BFGS: 237 13:44:00 -1309.221180 0.0000 BFGS: 238 13:44:00 -1309.221180 0.0000 BFGS: 239 13:44:00 -1309.221180 0.0000 BFGS: 240 13:44:00 -1309.221180 0.0000 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