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 16:27:59 -223.377663 51.252606 BFGS: 1 16:28:00 -230.920136 13.102731 BFGS: 2 16:28:00 -230.725905 23.681011 BFGS: 3 16:28:01 -232.958043 18.478798 BFGS: 4 16:28:01 -234.740215 16.049869 BFGS: 5 16:28:02 -236.349274 14.294960 BFGS: 6 16:28:02 -238.003497 12.932869 BFGS: 7 16:28:03 -239.598269 11.349550 BFGS: 8 16:28:03 -240.848588 9.786417 BFGS: 9 16:28:04 -242.494643 8.121741 BFGS: 10 16:28:04 -244.870241 9.360315 BFGS: 11 16:28:05 -247.328046 10.006254 BFGS: 12 16:28:05 -249.965377 11.132390 BFGS: 13 16:28:06 -252.537011 11.599676 BFGS: 14 16:28:07 -255.265698 13.449541 BFGS: 15 16:28:07 -258.097258 17.178058 BFGS: 16 16:28:08 -261.568929 17.967140 BFGS: 17 16:28:08 -264.984595 18.779937 BFGS: 18 16:28:09 -268.758041 19.591385 BFGS: 19 16:28:09 -272.859251 20.847310 BFGS: 20 16:28:10 -277.410876 22.387295 BFGS: 21 16:28:11 -282.475171 23.983595 BFGS: 22 16:28:11 -288.153187 25.627439 BFGS: 23 16:28:12 -294.481496 27.249944 BFGS: 24 16:28:12 -301.383763 28.721123 BFGS: 25 16:28:13 -308.340033 29.608754 BFGS: 26 16:28:14 -315.230080 29.663760 BFGS: 27 16:28:14 -319.425357 28.191408 BFGS: 28 16:28:15 -321.256374 27.337937 BFGS: 29 16:28:15 -322.879652 26.633743 BFGS: 30 16:28:16 -324.420887 26.061739 BFGS: 31 16:28:16 -325.939231 25.556897 BFGS: 32 16:28:17 -327.451719 26.407201 BFGS: 33 16:28:18 -328.964346 27.615066 BFGS: 34 16:28:18 -330.477763 28.860626 BFGS: 35 16:28:19 -332.000389 30.118087 BFGS: 36 16:28:20 -333.524244 32.476690 BFGS: 37 16:28:20 -335.059817 35.580711 BFGS: 38 16:28:21 -336.593334 38.841873 BFGS: 39 16:28:21 -338.140433 42.303631 BFGS: 40 16:28:22 -339.689354 46.121247 BFGS: 41 16:28:23 -341.233589 50.548787 BFGS: 42 16:28:23 -342.670261 56.245417 BFGS: 43 16:28:24 -343.877001 61.201463 BFGS: 44 16:28:25 -344.948593 64.749711 BFGS: 45 16:28:25 -345.924691 67.359641 BFGS: 46 16:28:26 -346.843119 68.970263 BFGS: 47 16:28:27 -347.671906 70.157978 BFGS: 48 16:28:28 -348.455371 70.527622 BFGS: 49 16:28:28 -349.150926 71.208811 BFGS: 50 16:28:29 -349.831478 71.234553 BFGS: 51 16:28:30 -350.469820 71.439215 BFGS: 52 16:28:31 -351.103871 71.342007 BFGS: 53 16:28:31 -351.730716 71.151512 BFGS: 54 16:28:32 -352.356003 70.790413 BFGS: 55 16:28:33 -352.980353 70.277461 BFGS: 56 16:28:34 -353.602052 69.591222 BFGS: 57 16:28:34 -354.219989 68.773770 BFGS: 58 16:28:35 -354.834737 67.775072 BFGS: 59 16:28:36 -355.445058 66.599629 BFGS: 60 16:28:37 -356.052558 65.225214 BFGS: 61 16:28:37 -356.657711 63.673287 BFGS: 62 16:28:38 -357.262792 61.954099 BFGS: 63 16:28:39 -357.869959 60.097420 BFGS: 64 16:28:40 -358.480419 58.160530 BFGS: 65 16:28:41 -359.097213 56.210952 BFGS: 66 16:28:42 -359.716999 54.328131 BFGS: 67 16:28:42 -360.343425 52.543555 BFGS: 68 16:28:43 -360.979052 50.903544 BFGS: 69 16:28:44 -361.629603 49.434956 BFGS: 70 16:28:45 -362.300119 48.472657 BFGS: 71 16:28:45 -363.003335 51.767762 BFGS: 72 16:28:46 -363.752334 55.163216 BFGS: 73 16:28:47 -364.563971 58.640237 BFGS: 74 16:28:48 -365.447422 62.175711 BFGS: 75 16:28:49 -366.427426 65.727568 BFGS: 76 16:28:50 -367.520904 69.266451 BFGS: 77 16:28:50 -368.751562 72.721330 BFGS: 78 16:28:51 -370.139715 76.068279 BFGS: 79 16:28:52 -371.708835 79.244910 BFGS: 80 16:28:53 -373.479878 82.185377 BFGS: 81 16:28:54 -375.472899 84.816563 BFGS: 82 16:28:54 -377.703817 87.060533 BFGS: 83 16:28:55 -380.191811 88.874508 BFGS: 84 16:28:56 -382.932595 90.144034 BFGS: 85 16:28:57 -385.952881 90.747866 BFGS: 86 16:28:58 -389.107529 90.673450 BFGS: 87 16:28:59 -392.330168 89.837267 BFGS: 88 16:29:00 -395.601906 88.237256 BFGS: 89 16:29:01 -398.921135 85.894409 BFGS: 90 16:29:02 -402.273856 82.809865 BFGS: 91 16:29:03 -405.649048 78.962738 BFGS: 92 16:29:03 -409.041740 74.306347 BFGS: 93 16:29:04 -412.444266 68.885982 BFGS: 94 16:29:05 -415.857278 65.304260 BFGS: 95 16:29:06 -419.335918 60.867323 BFGS: 96 16:29:07 -422.945358 55.398240 BFGS: 97 16:29:08 -426.023869 50.726054 BFGS: 98 16:29:09 -428.242416 45.944477 BFGS: 99 16:29:09 -430.125409 46.816536 BFGS: 100 16:29:10 -431.811301 46.256068 BFGS: 101 16:29:11 -433.382060 45.877777 BFGS: 102 16:29:12 -434.881671 45.536146 BFGS: 103 16:29:12 -436.337174 45.196648 BFGS: 104 16:29:13 -437.767223 44.842336 BFGS: 105 16:29:14 -439.183108 44.471481 BFGS: 106 16:29:15 -440.591130 44.083563 BFGS: 107 16:29:16 -441.995715 43.686705 BFGS: 108 16:29:17 -443.400652 43.292520 BFGS: 109 16:29:17 -444.804497 42.887496 BFGS: 110 16:29:18 -446.204479 42.479277 BFGS: 111 16:29:19 -447.602637 42.103321 BFGS: 112 16:29:20 -448.998006 41.719338 BFGS: 113 16:29:21 -450.390670 41.352196 BFGS: 114 16:29:21 -451.780481 40.997979 BFGS: 115 16:29:22 -453.167461 40.664546 BFGS: 116 16:29:23 -454.552128 40.355370 BFGS: 117 16:29:24 -455.935112 40.073921 BFGS: 118 16:29:25 -457.317112 39.822956 BFGS: 119 16:29:25 -458.698851 39.604412 BFGS: 120 16:29:26 -460.081178 39.419203 BFGS: 121 16:29:27 -461.465152 39.259487 BFGS: 122 16:29:28 -462.851040 39.135063 BFGS: 123 16:29:29 -464.237649 39.603816 BFGS: 124 16:29:30 -465.625245 41.867615 BFGS: 125 16:29:31 -467.006912 44.577013 BFGS: 126 16:29:32 -468.471894 43.852995 BFGS: 127 16:29:33 -469.914867 44.705038 BFGS: 128 16:29:33 -471.374625 46.571180 BFGS: 129 16:29:34 -472.858987 48.173827 BFGS: 130 16:29:35 -474.371683 49.779785 BFGS: 131 16:29:36 -475.916627 51.313089 BFGS: 132 16:29:37 -477.496561 52.804716 BFGS: 133 16:29:38 -479.114740 54.233054 BFGS: 134 16:29:39 -480.774986 55.613843 BFGS: 135 16:29:40 -482.481599 56.925991 BFGS: 136 16:29:41 -484.237241 58.215744 BFGS: 137 16:29:42 -486.046415 59.413657 BFGS: 138 16:29:43 -487.910216 60.590593 BFGS: 139 16:29:44 -489.830010 61.693220 BFGS: 140 16:29:45 -491.807668 62.760563 BFGS: 141 16:29:46 -493.847091 63.799329 BFGS: 142 16:29:47 -495.949560 64.751071 BFGS: 143 16:29:49 -498.113146 65.991922 BFGS: 144 16:29:50 -500.339570 67.526164 BFGS: 145 16:29:51 -502.628559 69.051176 BFGS: 146 16:29:52 -504.980392 70.587224 BFGS: 147 16:29:53 -507.396471 72.167534 BFGS: 148 16:29:54 -509.880110 73.706970 BFGS: 149 16:29:56 -512.426941 75.160333 BFGS: 150 16:29:57 -515.033087 76.522117 BFGS: 151 16:29:58 -517.692426 77.847494 BFGS: 152 16:29:59 -520.401759 79.052995 BFGS: 153 16:30:00 -523.157538 80.200662 BFGS: 154 16:30:01 -525.952819 81.266537 BFGS: 155 16:30:02 -528.784735 82.226428 BFGS: 156 16:30:04 -531.639775 82.999654 BFGS: 157 16:30:05 -534.513597 83.604863 BFGS: 158 16:30:06 -537.390949 83.934715 BFGS: 159 16:30:07 -540.259121 84.042861 BFGS: 160 16:30:08 -543.109450 83.890497 BFGS: 161 16:30:09 -545.930338 83.409973 BFGS: 162 16:30:10 -548.708721 82.536027 BFGS: 163 16:30:11 -551.430894 81.279363 BFGS: 164 16:30:12 -554.079719 79.531657 BFGS: 165 16:30:13 -556.636105 77.239270 BFGS: 166 16:30:14 -559.081701 74.969614 BFGS: 167 16:30:15 -561.391002 74.387014 BFGS: 168 16:30:16 -563.541284 73.549913 BFGS: 169 16:30:17 -565.501341 72.544615 BFGS: 170 16:30:18 -567.245563 71.286220 BFGS: 171 16:30:19 -568.742625 69.872725 BFGS: 172 16:30:20 -569.980086 68.084217 BFGS: 173 16:30:22 -570.972661 66.110951 BFGS: 174 16:30:23 -571.866831 63.849488 BFGS: 175 16:30:24 -573.080391 62.074087 BFGS: 176 16:30:25 -575.812496 60.128471 BFGS: 177 16:30:26 -580.457793 58.479511 BFGS: 178 16:30:27 -586.586708 56.497110 BFGS: 179 16:30:29 -592.674415 62.334954 BFGS: 180 16:30:30 -598.649211 75.818342 BFGS: 181 16:30:31 -604.523289 87.637678 BFGS: 182 16:30:33 -610.192071 97.270769 BFGS: 183 16:30:34 -615.575861 104.212176 BFGS: 184 16:30:35 -620.700327 107.737131 BFGS: 185 16:30:37 -625.594228 106.797159 BFGS: 186 16:30:38 -630.445365 100.367403 BFGS: 187 16:30:39 -635.400451 87.287997 BFGS: 188 16:30:40 -640.712279 65.941658 BFGS: 189 16:30:42 -645.347419 60.432788 BFGS: 190 16:30:42 -648.472163 53.116559 BFGS: 191 16:30:43 -650.537203 39.379110 BFGS: 192 16:30:44 -651.363541 27.726025 BFGS: 193 16:30:46 -651.538516 24.738700 BFGS: 194 16:30:47 -651.637289 24.002023 BFGS: 195 16:30:48 -651.744588 23.853398 BFGS: 196 16:30:49 -651.973972 23.460603 BFGS: 197 16:30:50 -652.459074 21.846666 BFGS: 198 16:30:52 -653.367868 20.141639 BFGS: 199 16:30:53 -654.683750 21.841120 BFGS: 200 16:30:55 -656.055917 22.844478 BFGS: 201 16:30:56 -656.503977 23.011552 BFGS: 202 16:30:57 -656.569338 23.119799 BFGS: 203 16:30:59 -656.603281 23.175651 BFGS: 204 16:31:00 -656.619778 23.098855 BFGS: 205 16:31:01 -656.630240 22.963718 BFGS: 206 16:31:02 -656.634660 22.872267 BFGS: 207 16:31:04 -656.636956 22.769522 BFGS: 208 16:31:05 -656.637472 22.754011 BFGS: 209 16:31:06 -656.639252 22.702119 BFGS: 210 16:31:07 -656.641038 22.672059 BFGS: 211 16:31:08 -656.648504 22.584099 BFGS: 212 16:31:09 -656.665208 22.442116 BFGS: 213 16:31:11 -656.711582 22.135799 BFGS: 214 16:31:12 -656.829242 21.556334 BFGS: 215 16:31:13 -657.130708 20.050490 BFGS: 216 16:31:14 -657.725391 17.554773 BFGS: 217 16:31:15 -658.423768 18.212387 BFGS: 218 16:31:16 -659.217465 19.189206 BFGS: 219 16:31:17 -660.061229 18.439352 BFGS: 220 16:31:19 -660.887642 16.287645 BFGS: 221 16:31:20 -661.618921 12.435881 BFGS: 222 16:31:21 -662.123694 6.647910 BFGS: 223 16:31:22 -662.231003 1.682298 BFGS: 224 16:31:23 -662.238359 0.564795 BFGS: 225 16:31:24 -662.239957 0.092353 BFGS: 226 16:31:26 -662.239967 0.076572 BFGS: 227 16:31:27 -662.239980 0.001596 BFGS: 228 16:31:28 -662.239980 0.000594 BFGS: 229 16:31:29 -662.239980 0.000077 BFGS: 230 16:31:30 -662.239980 0.000044 BFGS: 231 16:31:32 -662.239980 0.000025 BFGS: 232 16:31:33 -662.239980 0.000014 BFGS: 233 16:31:34 -662.239980 0.000008 BFGS: 234 16:31:35 -662.239980 0.000005 BFGS: 235 16:31:37 -662.239980 0.000003 BFGS: 236 16:31:38 -662.239980 0.000001 BFGS: 237 16:31:40 -662.239980 0.000001 BFGS: 238 16:31:41 -662.239980 0.000000 BFGS: 239 16:31:42 -662.239980 0.000000 BFGS: 240 16:31:44 -662.239980 0.000000 BFGS: 241 16:31:45 -662.239980 0.000000 BFGS: 242 16:31:46 -662.239980 0.000000 BFGS: 243 16:31:48 -662.239980 0.000000 BFGS: 244 16:31:49 -662.239980 0.000000 BFGS: 245 16:31:50 -662.239980 0.000000 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.