element(s): ['C', 'N'] AFLOW prototype label: AB2_oC12_36_a_2a Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.481', '2.5961306', '1.8476421', '0.88747', '0.22046', '0.92442', '0.5479', '0.73734', '0.67879'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'N', 'N'] representative atom coordinates = [[0. 0.88747 0.22046] [0. 0.92442 0.5479 ] [0. 0.73734 0.67879]] spacegroup = 36 cell = [[2.481, 0, 0], [0, 6.441, 0], [0, 0, 4.584]] ========================================= Step Time Energy fmax BFGS: 0 13:31:07 -223.377663 51.2526 BFGS: 1 13:31:07 -230.920136 13.1027 BFGS: 2 13:31:07 -230.725905 23.6810 BFGS: 3 13:31:07 -232.958043 18.4788 BFGS: 4 13:31:07 -234.740215 16.0499 BFGS: 5 13:31:07 -236.349274 14.2950 BFGS: 6 13:31:07 -238.003497 12.9329 BFGS: 7 13:31:07 -239.598269 11.3496 BFGS: 8 13:31:07 -240.848588 9.7864 BFGS: 9 13:31:07 -242.494643 8.1217 BFGS: 10 13:31:07 -244.870241 9.3603 BFGS: 11 13:31:07 -247.328046 10.0063 BFGS: 12 13:31:07 -249.965377 11.1324 BFGS: 13 13:31:07 -252.537011 11.5997 BFGS: 14 13:31:07 -255.265698 13.4495 BFGS: 15 13:31:07 -258.097258 17.1781 BFGS: 16 13:31:07 -261.568929 17.9671 BFGS: 17 13:31:07 -264.984595 18.7799 BFGS: 18 13:31:07 -268.758041 19.5914 BFGS: 19 13:31:07 -272.859251 20.8473 BFGS: 20 13:31:07 -277.410876 22.3873 BFGS: 21 13:31:07 -282.475171 23.9836 BFGS: 22 13:31:08 -288.153187 25.6274 BFGS: 23 13:31:08 -294.481496 27.2499 BFGS: 24 13:31:08 -301.383763 28.7211 BFGS: 25 13:31:08 -308.340033 29.6088 BFGS: 26 13:31:08 -315.230080 29.6638 BFGS: 27 13:31:08 -319.425357 28.1914 BFGS: 28 13:31:08 -321.256374 27.3379 BFGS: 29 13:31:08 -322.879652 26.6337 BFGS: 30 13:31:08 -324.420887 26.0617 BFGS: 31 13:31:08 -325.939231 25.5569 BFGS: 32 13:31:08 -327.451719 26.4072 BFGS: 33 13:31:08 -328.964346 27.6151 BFGS: 34 13:31:08 -330.477763 28.8606 BFGS: 35 13:31:08 -332.000389 30.1181 BFGS: 36 13:31:08 -333.524244 32.4767 BFGS: 37 13:31:08 -335.059817 35.5807 BFGS: 38 13:31:08 -336.593334 38.8419 BFGS: 39 13:31:08 -338.140433 42.3036 BFGS: 40 13:31:08 -339.689354 46.1212 BFGS: 41 13:31:08 -341.233589 50.5488 BFGS: 42 13:31:08 -342.670261 56.2454 BFGS: 43 13:31:08 -343.877001 61.2015 BFGS: 44 13:31:08 -344.948593 64.7497 BFGS: 45 13:31:09 -345.924691 67.3596 BFGS: 46 13:31:09 -346.843119 68.9703 BFGS: 47 13:31:09 -347.671906 70.1580 BFGS: 48 13:31:09 -348.455371 70.5276 BFGS: 49 13:31:09 -349.150926 71.2088 BFGS: 50 13:31:09 -349.831478 71.2346 BFGS: 51 13:31:09 -350.469820 71.4392 BFGS: 52 13:31:09 -351.103871 71.3420 BFGS: 53 13:31:09 -351.730716 71.1515 BFGS: 54 13:31:09 -352.356003 70.7904 BFGS: 55 13:31:09 -352.980353 70.2775 BFGS: 56 13:31:09 -353.602052 69.5912 BFGS: 57 13:31:09 -354.219989 68.7738 BFGS: 58 13:31:09 -354.834737 67.7751 BFGS: 59 13:31:09 -355.445058 66.5996 BFGS: 60 13:31:09 -356.052558 65.2252 BFGS: 61 13:31:09 -356.657711 63.6733 BFGS: 62 13:31:09 -357.262792 61.9541 BFGS: 63 13:31:09 -357.869959 60.0974 BFGS: 64 13:31:10 -358.480419 58.1605 BFGS: 65 13:31:10 -359.097213 56.2110 BFGS: 66 13:31:10 -359.716999 54.3281 BFGS: 67 13:31:10 -360.343425 52.5436 BFGS: 68 13:31:10 -360.979052 50.9035 BFGS: 69 13:31:10 -361.629603 49.4350 BFGS: 70 13:31:10 -362.300119 48.4727 BFGS: 71 13:31:10 -363.003335 51.7678 BFGS: 72 13:31:10 -363.752334 55.1632 BFGS: 73 13:31:10 -364.563971 58.6402 BFGS: 74 13:31:10 -365.447422 62.1757 BFGS: 75 13:31:10 -366.427426 65.7276 BFGS: 76 13:31:10 -367.520904 69.2665 BFGS: 77 13:31:10 -368.751562 72.7213 BFGS: 78 13:31:10 -370.139715 76.0683 BFGS: 79 13:31:10 -371.708835 79.2449 BFGS: 80 13:31:10 -373.479878 82.1854 BFGS: 81 13:31:11 -375.472899 84.8166 BFGS: 82 13:31:11 -377.703817 87.0605 BFGS: 83 13:31:11 -380.191811 88.8745 BFGS: 84 13:31:11 -382.932595 90.1440 BFGS: 85 13:31:11 -385.952881 90.7479 BFGS: 86 13:31:11 -389.107529 90.6734 BFGS: 87 13:31:11 -392.330168 89.8373 BFGS: 88 13:31:11 -395.601906 88.2373 BFGS: 89 13:31:11 -398.921135 85.8944 BFGS: 90 13:31:11 -402.273856 82.8099 BFGS: 91 13:31:11 -405.649048 78.9627 BFGS: 92 13:31:11 -409.041740 74.3063 BFGS: 93 13:31:11 -412.444266 68.8860 BFGS: 94 13:31:11 -415.857278 65.3043 BFGS: 95 13:31:11 -419.335918 60.8673 BFGS: 96 13:31:11 -422.945358 55.3982 BFGS: 97 13:31:12 -426.023869 50.7261 BFGS: 98 13:31:12 -428.242416 45.9445 BFGS: 99 13:31:12 -430.125409 46.8165 BFGS: 100 13:31:12 -431.811301 46.2561 BFGS: 101 13:31:12 -433.382060 45.8778 BFGS: 102 13:31:12 -434.881671 45.5361 BFGS: 103 13:31:12 -436.337174 45.1966 BFGS: 104 13:31:12 -437.767223 44.8423 BFGS: 105 13:31:12 -439.183108 44.4715 BFGS: 106 13:31:12 -440.591130 44.0836 BFGS: 107 13:31:12 -441.995715 43.6867 BFGS: 108 13:31:12 -443.400652 43.2925 BFGS: 109 13:31:12 -444.804497 42.8875 BFGS: 110 13:31:12 -446.204479 42.4793 BFGS: 111 13:31:13 -447.602637 42.1033 BFGS: 112 13:31:13 -448.998006 41.7193 BFGS: 113 13:31:13 -450.390670 41.3522 BFGS: 114 13:31:13 -451.780481 40.9980 BFGS: 115 13:31:13 -453.167461 40.6645 BFGS: 116 13:31:13 -454.552128 40.3554 BFGS: 117 13:31:13 -455.935112 40.0739 BFGS: 118 13:31:13 -457.317112 39.8230 BFGS: 119 13:31:13 -458.698851 39.6044 BFGS: 120 13:31:13 -460.081178 39.4192 BFGS: 121 13:31:13 -461.465152 39.2595 BFGS: 122 13:31:13 -462.851040 39.1351 BFGS: 123 13:31:13 -464.237649 39.6038 BFGS: 124 13:31:13 -465.625245 41.8676 BFGS: 125 13:31:13 -467.006912 44.5770 BFGS: 126 13:31:13 -468.471894 43.8530 BFGS: 127 13:31:14 -469.914867 44.7050 BFGS: 128 13:31:14 -471.374625 46.5712 BFGS: 129 13:31:14 -472.858987 48.1738 BFGS: 130 13:31:14 -474.371683 49.7798 BFGS: 131 13:31:14 -475.916627 51.3131 BFGS: 132 13:31:14 -477.496561 52.8047 BFGS: 133 13:31:14 -479.114740 54.2331 BFGS: 134 13:31:14 -480.774986 55.6138 BFGS: 135 13:31:14 -482.481599 56.9260 BFGS: 136 13:31:14 -484.237241 58.2157 BFGS: 137 13:31:14 -486.046415 59.4137 BFGS: 138 13:31:14 -487.910216 60.5906 BFGS: 139 13:31:15 -489.830010 61.6932 BFGS: 140 13:31:15 -491.807668 62.7606 BFGS: 141 13:31:15 -493.847091 63.7993 BFGS: 142 13:31:15 -495.949560 64.7511 BFGS: 143 13:31:15 -498.113146 65.9919 BFGS: 144 13:31:15 -500.339570 67.5262 BFGS: 145 13:31:15 -502.628559 69.0512 BFGS: 146 13:31:15 -504.980392 70.5872 BFGS: 147 13:31:15 -507.396471 72.1675 BFGS: 148 13:31:15 -509.880110 73.7070 BFGS: 149 13:31:15 -512.426941 75.1603 BFGS: 150 13:31:15 -515.033087 76.5221 BFGS: 151 13:31:15 -517.692426 77.8475 BFGS: 152 13:31:15 -520.401759 79.0530 BFGS: 153 13:31:15 -523.157538 80.2007 BFGS: 154 13:31:16 -525.952819 81.2665 BFGS: 155 13:31:16 -528.784735 82.2264 BFGS: 156 13:31:16 -531.639775 82.9997 BFGS: 157 13:31:16 -534.513597 83.6049 BFGS: 158 13:31:16 -537.390949 83.9347 BFGS: 159 13:31:16 -540.259121 84.0429 BFGS: 160 13:31:16 -543.109450 83.8905 BFGS: 161 13:31:16 -545.930338 83.4100 BFGS: 162 13:31:16 -548.708721 82.5360 BFGS: 163 13:31:16 -551.430894 81.2794 BFGS: 164 13:31:16 -554.079719 79.5317 BFGS: 165 13:31:16 -556.636105 77.2393 BFGS: 166 13:31:16 -559.081701 74.9696 BFGS: 167 13:31:16 -561.391002 74.3870 BFGS: 168 13:31:16 -563.541284 73.5499 BFGS: 169 13:31:17 -565.501341 72.5446 BFGS: 170 13:31:17 -567.245563 71.2862 BFGS: 171 13:31:17 -568.742625 69.8727 BFGS: 172 13:31:17 -569.980086 68.0842 BFGS: 173 13:31:17 -570.972661 66.1110 BFGS: 174 13:31:17 -571.866831 63.8495 BFGS: 175 13:31:17 -573.080391 62.0741 BFGS: 176 13:31:17 -575.812496 60.1285 BFGS: 177 13:31:17 -580.457793 58.4795 BFGS: 178 13:31:17 -586.586708 56.4971 BFGS: 179 13:31:17 -592.674415 62.3350 BFGS: 180 13:31:17 -598.649211 75.8183 BFGS: 181 13:31:17 -604.523289 87.6377 BFGS: 182 13:31:17 -610.192071 97.2708 BFGS: 183 13:31:18 -615.575861 104.2122 BFGS: 184 13:31:18 -620.700327 107.7371 BFGS: 185 13:31:18 -625.594228 106.7972 BFGS: 186 13:31:18 -630.445365 100.3674 BFGS: 187 13:31:18 -635.400451 87.2880 BFGS: 188 13:31:18 -640.712279 65.9417 BFGS: 189 13:31:18 -645.347419 60.4328 BFGS: 190 13:31:18 -648.472163 53.1166 BFGS: 191 13:31:18 -650.537203 39.3791 BFGS: 192 13:31:18 -651.363541 27.7260 BFGS: 193 13:31:18 -651.538516 24.7387 BFGS: 194 13:31:18 -651.637289 24.0020 BFGS: 195 13:31:18 -651.744588 23.8534 BFGS: 196 13:31:19 -651.973972 23.4606 BFGS: 197 13:31:19 -652.459074 21.8467 BFGS: 198 13:31:19 -653.367868 20.1416 BFGS: 199 13:31:19 -654.683750 21.8411 BFGS: 200 13:31:19 -656.055917 22.8445 BFGS: 201 13:31:19 -656.503977 23.0116 BFGS: 202 13:31:19 -656.569338 23.1198 BFGS: 203 13:31:19 -656.603281 23.1757 BFGS: 204 13:31:19 -656.619778 23.0989 BFGS: 205 13:31:19 -656.630240 22.9637 BFGS: 206 13:31:19 -656.634660 22.8723 BFGS: 207 13:31:19 -656.636956 22.7695 BFGS: 208 13:31:19 -656.637472 22.7540 BFGS: 209 13:31:20 -656.639252 22.7021 BFGS: 210 13:31:20 -656.641038 22.6721 BFGS: 211 13:31:20 -656.648504 22.5841 BFGS: 212 13:31:20 -656.665208 22.4421 BFGS: 213 13:31:20 -656.711582 22.1358 BFGS: 214 13:31:20 -656.829242 21.5563 BFGS: 215 13:31:20 -657.130708 20.0505 BFGS: 216 13:31:20 -657.725391 17.5548 BFGS: 217 13:31:20 -658.423768 18.2124 BFGS: 218 13:31:20 -659.217465 19.1892 BFGS: 219 13:31:20 -660.061229 18.4394 BFGS: 220 13:31:21 -660.887642 16.2876 BFGS: 221 13:31:21 -661.618921 12.4359 BFGS: 222 13:31:21 -662.123694 6.6479 BFGS: 223 13:31:21 -662.231003 1.6823 BFGS: 224 13:31:21 -662.238359 0.5648 BFGS: 225 13:31:21 -662.239957 0.0924 BFGS: 226 13:31:21 -662.239967 0.0766 BFGS: 227 13:31:21 -662.239980 0.0016 BFGS: 228 13:31:21 -662.239980 0.0006 BFGS: 229 13:31:21 -662.239980 0.0001 BFGS: 230 13:31:22 -662.239980 0.0000 BFGS: 231 13:31:22 -662.239980 0.0000 BFGS: 232 13:31:22 -662.239980 0.0000 BFGS: 233 13:31:22 -662.239980 0.0000 BFGS: 234 13:31:22 -662.239980 0.0000 BFGS: 235 13:31:22 -662.239980 0.0000 BFGS: 236 13:31:22 -662.239980 0.0000 BFGS: 237 13:31:22 -662.239980 0.0000 BFGS: 238 13:31:22 -662.239980 0.0000 BFGS: 239 13:31:23 -662.239980 0.0000 BFGS: 240 13:31:23 -662.239980 0.0000 BFGS: 241 13:31:23 -662.239980 0.0000 BFGS: 242 13:31:23 -662.239980 0.0000 BFGS: 243 13:31:23 -662.239980 0.0000 BFGS: 244 13:31:23 -662.239980 0.0000 BFGS: 245 13:31:23 -662.239980 0.0000 Minimization converged after 245 steps. Maximum force component: 7.318027605391578e-09 eV/Angstrom Maximum stress component: 1.6801833934055787e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[3.03333966e-33 8.30774175e-01 2.32383333e-01] [2.22796810e-32 1.69225825e-01 7.32383333e-01] [5.00000000e-01 3.30774175e-01 2.32383333e-01] [5.00000000e-01 6.69225825e-01 7.32383333e-01] [0.00000000e+00 1.00000000e+00 4.82383333e-01] [2.29756243e-34 1.15435776e-13 9.82383333e-01] [5.00000000e-01 5.00000000e-01 4.82383333e-01] [5.00000000e-01 5.00000000e-01 9.82383333e-01] [0.00000000e+00 8.38376225e-01 7.32383333e-01] [0.00000000e+00 1.61623775e-01 2.32383333e-01] [5.00000000e-01 3.38376225e-01 7.32383333e-01] [5.00000000e-01 6.61623775e-01 2.32383333e-01]] cellpar = Cell([1.3850095794724246, 7.324597804103261, 2.7861695910262965]) forces = [[ 8.19434933e-31 5.94877277e-09 -3.72968752e-09] [ 0.00000000e+00 -5.94877277e-09 -3.72968752e-09] [ 0.00000000e+00 5.94877277e-09 -3.72968752e-09] [ 0.00000000e+00 -5.94877277e-09 -3.72968752e-09] [ 0.00000000e+00 3.14167210e-09 -1.58360209e-09] [ 0.00000000e+00 -3.14167210e-09 -1.58360209e-09] [ 3.41431222e-32 3.14167210e-09 -1.58360209e-09] [ 0.00000000e+00 -3.14167210e-09 -1.58360209e-09] [ 0.00000000e+00 7.31802761e-09 5.31328738e-09] [ 0.00000000e+00 -7.31802761e-09 5.31328738e-09] [ 0.00000000e+00 7.31802761e-09 5.31328738e-09] [ 0.00000000e+00 -7.31802761e-09 5.31328738e-09]] stress = [6.67136764e-11 1.55161314e-10 1.68018339e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -55.18666498056282 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB2_oC12_36_a_2a, while relaxed is AB2_oC12_63_c_ac. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.