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 14:21:22 -223.377663 51.252606 BFGS: 1 14:21:23 -230.920136 13.102731 BFGS: 2 14:21:23 -230.725905 23.681011 BFGS: 3 14:21:24 -232.958043 18.478798 BFGS: 4 14:21:24 -234.740215 16.049869 BFGS: 5 14:21:25 -236.349274 14.294960 BFGS: 6 14:21:26 -238.003497 12.932869 BFGS: 7 14:21:26 -239.598269 11.349550 BFGS: 8 14:21:27 -240.848588 9.786417 BFGS: 9 14:21:27 -242.494643 8.121741 BFGS: 10 14:21:28 -244.870241 9.360315 BFGS: 11 14:21:28 -247.328046 10.006254 BFGS: 12 14:21:29 -249.965377 11.132390 BFGS: 13 14:21:29 -252.537011 11.599676 BFGS: 14 14:21:30 -255.265698 13.449541 BFGS: 15 14:21:30 -258.097258 17.178058 BFGS: 16 14:21:31 -261.568929 17.967140 BFGS: 17 14:21:31 -264.984595 18.779937 BFGS: 18 14:21:32 -268.758041 19.591385 BFGS: 19 14:21:33 -272.859251 20.847310 BFGS: 20 14:21:33 -277.410876 22.387295 BFGS: 21 14:21:34 -282.475171 23.983595 BFGS: 22 14:21:34 -288.153187 25.627439 BFGS: 23 14:21:35 -294.481496 27.249944 BFGS: 24 14:21:35 -301.383763 28.721123 BFGS: 25 14:21:36 -308.340033 29.608754 BFGS: 26 14:21:36 -315.230080 29.663760 BFGS: 27 14:21:37 -319.425357 28.191408 BFGS: 28 14:21:38 -321.256374 27.337937 BFGS: 29 14:21:38 -322.879652 26.633743 BFGS: 30 14:21:38 -324.420887 26.061739 BFGS: 31 14:21:39 -325.939231 25.556897 BFGS: 32 14:21:39 -327.451719 26.407201 BFGS: 33 14:21:39 -328.964346 27.615066 BFGS: 34 14:21:40 -330.477763 28.860626 BFGS: 35 14:21:41 -332.000389 30.118088 BFGS: 36 14:21:41 -333.524244 32.476690 BFGS: 37 14:21:42 -335.059817 35.580711 BFGS: 38 14:21:42 -336.593334 38.841873 BFGS: 39 14:21:43 -338.140433 42.303631 BFGS: 40 14:21:43 -339.689354 46.121247 BFGS: 41 14:21:44 -341.233589 50.548787 BFGS: 42 14:21:44 -342.670261 56.245416 BFGS: 43 14:21:44 -343.877001 61.201463 BFGS: 44 14:21:45 -344.948594 64.749712 BFGS: 45 14:21:46 -345.924691 67.359641 BFGS: 46 14:21:46 -346.843120 68.970263 BFGS: 47 14:21:47 -347.671906 70.157978 BFGS: 48 14:21:47 -348.455371 70.527622 BFGS: 49 14:21:48 -349.150926 71.208811 BFGS: 50 14:21:48 -349.831479 71.234553 BFGS: 51 14:21:48 -350.469820 71.439215 BFGS: 52 14:21:49 -351.103871 71.342007 BFGS: 53 14:21:50 -351.730716 71.151513 BFGS: 54 14:21:50 -352.356003 70.790413 BFGS: 55 14:21:51 -352.980354 70.277461 BFGS: 56 14:21:52 -353.602052 69.591222 BFGS: 57 14:21:53 -354.219989 68.773770 BFGS: 58 14:21:53 -354.834737 67.775072 BFGS: 59 14:21:54 -355.445058 66.599630 BFGS: 60 14:21:55 -356.052558 65.225214 BFGS: 61 14:21:55 -356.657711 63.673287 BFGS: 62 14:21:56 -357.262792 61.954099 BFGS: 63 14:21:56 -357.869959 60.097421 BFGS: 64 14:21:57 -358.480419 58.160531 BFGS: 65 14:21:57 -359.097213 56.210953 BFGS: 66 14:21:57 -359.716999 54.328132 BFGS: 67 14:21:58 -360.343425 52.543557 BFGS: 68 14:21:58 -360.979052 50.903545 BFGS: 69 14:21:59 -361.629602 49.434958 BFGS: 70 14:21:59 -362.300119 48.472657 BFGS: 71 14:22:00 -363.003334 51.767763 BFGS: 72 14:22:00 -363.752334 55.163216 BFGS: 73 14:22:01 -364.563971 58.640237 BFGS: 74 14:22:01 -365.447421 62.175711 BFGS: 75 14:22:02 -366.427426 65.727568 BFGS: 76 14:22:03 -367.520904 69.266450 BFGS: 77 14:22:03 -368.751562 72.721329 BFGS: 78 14:22:03 -370.139715 76.068278 BFGS: 79 14:22:04 -371.708834 79.244909 BFGS: 80 14:22:04 -373.479877 82.185375 BFGS: 81 14:22:05 -375.472898 84.816562 BFGS: 82 14:22:05 -377.703816 87.060531 BFGS: 83 14:22:05 -380.191810 88.874506 BFGS: 84 14:22:06 -382.932594 90.144032 BFGS: 85 14:22:06 -385.952879 90.747864 BFGS: 86 14:22:07 -389.107527 90.673448 BFGS: 87 14:22:07 -392.330165 89.837266 BFGS: 88 14:22:07 -395.601902 88.237256 BFGS: 89 14:22:08 -398.921131 85.894410 BFGS: 90 14:22:08 -402.273851 82.809867 BFGS: 91 14:22:09 -405.649043 78.962742 BFGS: 92 14:22:09 -409.041735 74.306353 BFGS: 93 14:22:09 -412.444260 68.885981 BFGS: 94 14:22:10 -415.857272 65.304260 BFGS: 95 14:22:11 -419.335912 60.867325 BFGS: 96 14:22:11 -422.945351 55.398244 BFGS: 97 14:22:12 -426.023865 50.726054 BFGS: 98 14:22:12 -428.242413 45.944476 BFGS: 99 14:22:13 -430.125406 46.816534 BFGS: 100 14:22:13 -431.811299 46.256065 BFGS: 101 14:22:14 -433.382057 45.877774 BFGS: 102 14:22:15 -434.881668 45.536142 BFGS: 103 14:22:16 -436.337172 45.196644 BFGS: 104 14:22:16 -437.767221 44.842331 BFGS: 105 14:22:17 -439.183106 44.471476 BFGS: 106 14:22:18 -440.591128 44.083558 BFGS: 107 14:22:18 -441.995713 43.686700 BFGS: 108 14:22:18 -443.400650 43.292514 BFGS: 109 14:22:19 -444.804495 42.887490 BFGS: 110 14:22:20 -446.204477 42.479270 BFGS: 111 14:22:20 -447.602635 42.103314 BFGS: 112 14:22:21 -448.998004 41.719330 BFGS: 113 14:22:21 -450.390669 41.352188 BFGS: 114 14:22:22 -451.780479 40.997970 BFGS: 115 14:22:22 -453.167460 40.664536 BFGS: 116 14:22:22 -454.552126 40.355360 BFGS: 117 14:22:23 -455.935111 40.073910 BFGS: 118 14:22:23 -457.317111 39.822944 BFGS: 119 14:22:24 -458.698851 39.604399 BFGS: 120 14:22:24 -460.081178 39.419189 BFGS: 121 14:22:24 -461.465152 39.259472 BFGS: 122 14:22:25 -462.851041 39.135047 BFGS: 123 14:22:25 -464.237650 39.603798 BFGS: 124 14:22:26 -465.625246 41.867597 BFGS: 125 14:22:26 -467.006914 44.576952 BFGS: 126 14:22:26 -468.471902 43.852240 BFGS: 127 14:22:27 -469.914876 44.704245 BFGS: 128 14:22:27 -471.374639 46.570541 BFGS: 129 14:22:28 -472.859007 48.173054 BFGS: 130 14:22:28 -474.371708 49.779038 BFGS: 131 14:22:28 -475.916658 51.312295 BFGS: 132 14:22:29 -477.496599 52.803917 BFGS: 133 14:22:29 -479.114784 54.232233 BFGS: 134 14:22:29 -480.775037 55.613013 BFGS: 135 14:22:30 -482.481656 56.925153 BFGS: 136 14:22:30 -484.237305 58.214903 BFGS: 137 14:22:31 -486.046486 59.412810 BFGS: 138 14:22:32 -487.910295 60.589751 BFGS: 139 14:22:32 -489.830097 61.692373 BFGS: 140 14:22:33 -491.807762 62.759724 BFGS: 141 14:22:34 -493.847193 63.798498 BFGS: 142 14:22:35 -495.949669 64.750242 BFGS: 143 14:22:35 -498.113263 65.991836 BFGS: 144 14:22:36 -500.339695 67.526079 BFGS: 145 14:22:36 -502.628692 69.051094 BFGS: 146 14:22:37 -504.980533 70.587143 BFGS: 147 14:22:38 -507.396620 72.167457 BFGS: 148 14:22:38 -509.880266 73.706895 BFGS: 149 14:22:39 -512.427104 75.160259 BFGS: 150 14:22:39 -515.033258 76.522045 BFGS: 151 14:22:40 -517.692605 77.847424 BFGS: 152 14:22:40 -520.401945 79.052927 BFGS: 153 14:22:41 -523.157731 80.200594 BFGS: 154 14:22:41 -525.953020 81.266472 BFGS: 155 14:22:42 -528.784944 82.226363 BFGS: 156 14:22:42 -531.639990 82.999591 BFGS: 157 14:22:43 -534.513820 83.604800 BFGS: 158 14:22:43 -537.391180 83.934654 BFGS: 159 14:22:44 -540.259359 84.042799 BFGS: 160 14:22:44 -543.109694 83.890437 BFGS: 161 14:22:44 -545.930590 83.409914 BFGS: 162 14:22:45 -548.708979 82.535971 BFGS: 163 14:22:45 -551.431159 81.279310 BFGS: 164 14:22:45 -554.079990 79.531609 BFGS: 165 14:22:46 -556.636382 77.239225 BFGS: 166 14:22:46 -559.081985 74.969095 BFGS: 167 14:22:47 -561.391292 74.386548 BFGS: 168 14:22:47 -563.541580 73.549512 BFGS: 169 14:22:47 -565.501643 72.544310 BFGS: 170 14:22:48 -567.245872 71.285997 BFGS: 171 14:22:48 -568.742942 69.872643 BFGS: 172 14:22:48 -569.980412 68.084234 BFGS: 173 14:22:49 -570.972997 66.111184 BFGS: 174 14:22:49 -571.867176 63.849815 BFGS: 175 14:22:49 -573.080748 62.074669 BFGS: 176 14:22:49 -575.812837 60.129127 BFGS: 177 14:22:49 -580.458123 58.480538 BFGS: 178 14:22:50 -586.586931 56.498447 BFGS: 179 14:22:50 -592.674548 62.334354 BFGS: 180 14:22:51 -598.649267 75.817461 BFGS: 181 14:22:51 -604.523283 87.636609 BFGS: 182 14:22:51 -610.192024 97.269631 BFGS: 183 14:22:52 -615.575791 104.211115 BFGS: 184 14:22:52 -620.700251 107.736307 BFGS: 185 14:22:53 -625.594152 106.796709 BFGS: 186 14:22:53 -630.445281 100.367364 BFGS: 187 14:22:53 -635.400357 87.288200 BFGS: 188 14:22:54 -640.712224 65.941593 BFGS: 189 14:22:54 -645.347322 60.433543 BFGS: 190 14:22:54 -648.472089 53.117073 BFGS: 191 14:22:55 -650.537172 39.379556 BFGS: 192 14:22:55 -651.363511 27.726086 BFGS: 193 14:22:56 -651.538473 24.738682 BFGS: 194 14:22:56 -651.637247 24.002122 BFGS: 195 14:22:56 -651.744550 23.853506 BFGS: 196 14:22:57 -651.973947 23.460749 BFGS: 197 14:22:57 -652.459071 21.846788 BFGS: 198 14:22:58 -653.367892 20.141821 BFGS: 199 14:22:58 -654.683817 21.841232 BFGS: 200 14:22:58 -656.055980 22.844505 BFGS: 201 14:22:59 -656.503980 23.011564 BFGS: 202 14:22:59 -656.569334 23.119793 BFGS: 203 14:23:00 -656.603274 23.175653 BFGS: 204 14:23:00 -656.619769 23.098859 BFGS: 205 14:23:01 -656.630230 22.963732 BFGS: 206 14:23:02 -656.634648 22.872292 BFGS: 207 14:23:02 -656.636945 22.769546 BFGS: 208 14:23:02 -656.637460 22.754047 BFGS: 209 14:23:02 -656.639240 22.702175 BFGS: 210 14:23:02 -656.641025 22.672122 BFGS: 211 14:23:02 -656.648491 22.584188 BFGS: 212 14:23:02 -656.665194 22.442240 BFGS: 213 14:23:03 -656.711566 22.135987 BFGS: 214 14:23:03 -656.829221 21.556632 BFGS: 215 14:23:03 -657.130675 20.050988 BFGS: 216 14:23:04 -657.725377 17.555323 BFGS: 217 14:23:04 -658.423766 18.218240 BFGS: 218 14:23:05 -659.217468 19.195188 BFGS: 219 14:23:05 -660.061228 18.444928 BFGS: 220 14:23:06 -660.887623 16.292411 BFGS: 221 14:23:06 -661.618880 12.439555 BFGS: 222 14:23:07 -662.123654 6.650357 BFGS: 223 14:23:08 -662.231001 1.682812 BFGS: 224 14:23:08 -662.238359 0.565005 BFGS: 225 14:23:08 -662.239957 0.092399 BFGS: 226 14:23:09 -662.239967 0.076601 BFGS: 227 14:23:09 -662.239980 0.001602 BFGS: 228 14:23:09 -662.239980 0.000597 BFGS: 229 14:23:10 -662.239980 0.000076 BFGS: 230 14:23:10 -662.239980 0.000044 BFGS: 231 14:23:11 -662.239980 0.000025 BFGS: 232 14:23:11 -662.239980 0.000014 BFGS: 233 14:23:11 -662.239980 0.000008 BFGS: 234 14:23:12 -662.239980 0.000005 BFGS: 235 14:23:12 -662.239980 0.000003 BFGS: 236 14:23:12 -662.239980 0.000001 BFGS: 237 14:23:13 -662.239980 0.000001 BFGS: 238 14:23:13 -662.239980 0.000000 BFGS: 239 14:23:13 -662.239980 0.000000 BFGS: 240 14:23:14 -662.239980 0.000000 BFGS: 241 14:23:14 -662.239980 0.000000 BFGS: 242 14:23:15 -662.239980 0.000000 BFGS: 243 14:23:15 -662.239980 0.000000 BFGS: 244 14:23:16 -662.239980 0.000000 BFGS: 245 14:23:16 -662.239980 0.000000 Minimization converged after 245 steps. Maximum force component: 7.496858940873787e-09 eV/Angstrom Maximum stress component: 1.6805459236938502e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[1.54074396e-33 8.30774175e-01 2.32383332e-01] [0.00000000e+00 1.69225825e-01 7.32383332e-01] [5.00000000e-01 3.30774175e-01 2.32383332e-01] [5.00000000e-01 6.69225825e-01 7.32383332e-01] [6.71912571e-35 1.00000000e+00 4.82383332e-01] [0.00000000e+00 1.17074101e-13 9.82383332e-01] [5.00000000e-01 5.00000000e-01 4.82383332e-01] [5.00000000e-01 5.00000000e-01 9.82383332e-01] [1.91576249e-35 8.38376225e-01 7.32383332e-01] [0.00000000e+00 1.61623775e-01 2.32383332e-01] [5.00000000e-01 3.38376225e-01 7.32383332e-01] [5.00000000e-01 6.61623775e-01 2.32383332e-01]] cellpar = Cell([1.385009579472443, 7.3245978041032975, 2.7861695910262583]) forces = [[ 3.41431222e-31 6.07269752e-09 -3.80458702e-09] [-3.41431222e-32 -6.07269752e-09 -3.80458702e-09] [ 2.73144978e-31 6.07269752e-09 -3.80458702e-09] [ 0.00000000e+00 -6.07269752e-09 -3.80458702e-09] [ 1.36572489e-31 3.21198096e-09 -1.64048614e-09] [-1.36572489e-31 -3.21198096e-09 -1.64048614e-09] [ 0.00000000e+00 3.21198096e-09 -1.64048614e-09] [ 0.00000000e+00 -3.21198096e-09 -1.64048614e-09] [ 0.00000000e+00 7.49685894e-09 5.44507871e-09] [ 0.00000000e+00 -7.49685894e-09 5.44507871e-09] [ 0.00000000e+00 7.49685894e-09 5.44507871e-09] [ 0.00000000e+00 -7.49685894e-09 5.44507871e-09]] stress = [6.80672534e-11 1.58814643e-10 1.68054592e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -55.186664980562846 =============================================== 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.