element(s): ['C', 'N'] AFLOW prototype label: A3B4_hP14_187_jk_adjk Parameter names: ['a', 'c/a', 'x3', 'x4', 'x5', 'x6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.7841', '1.5753642', '0.17633586', '0.49655183', '0.50994763', '0.82982853'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'N', 'N', 'N', 'N'] representative atom coordinates = [[0.17633586 0.82366414 0. ] [0.50994763 0.49005237 0.5 ] [0. 0. 0. ] [0.33333333 0.66666667 0.5 ] [0.49655183 0.50344817 0. ] [0.82982853 0.17017147 0.5 ]] spacegroup = 187 cell = [[4.7841, 0, 0], [-2.39205, 4.1431521342451, 0], [0, 0, 7.5367]] ========================================= Step Time Energy fmax BFGS: 0 12:17:26 -115.987909 118.878258 BFGS: 1 12:17:27 -158.136190 54.972665 BFGS: 2 12:17:27 -168.105005 48.357033 BFGS: 3 12:17:27 -175.894200 41.524360 BFGS: 4 12:17:28 -182.087868 35.881748 BFGS: 5 12:17:28 -187.456949 28.911792 BFGS: 6 12:17:29 -191.982983 24.752116 BFGS: 7 12:17:29 -196.373306 21.339122 BFGS: 8 12:17:30 -200.663009 18.953107 BFGS: 9 12:17:30 -204.964280 18.754266 BFGS: 10 12:17:31 -209.378990 21.367751 BFGS: 11 12:17:31 -213.984450 23.696324 BFGS: 12 12:17:32 -218.816964 25.745583 BFGS: 13 12:17:32 -223.842784 27.457825 BFGS: 14 12:17:33 -228.910656 28.703819 BFGS: 15 12:17:34 -233.700526 29.270618 BFGS: 16 12:17:34 -237.687690 28.939126 BFGS: 17 12:17:35 -240.623821 27.849383 BFGS: 18 12:17:35 -242.887357 26.473977 BFGS: 19 12:17:36 -244.870458 25.034386 BFGS: 20 12:17:36 -246.726401 23.493903 BFGS: 21 12:17:37 -248.482223 23.854311 BFGS: 22 12:17:38 -250.057066 25.959146 BFGS: 23 12:17:38 -251.373329 25.890667 BFGS: 24 12:17:39 -252.465960 25.822798 BFGS: 25 12:17:40 -253.444026 24.570254 BFGS: 26 12:17:40 -254.419755 24.362785 BFGS: 27 12:17:41 -255.425178 25.571091 BFGS: 28 12:17:42 -256.455737 26.316727 BFGS: 29 12:17:42 -257.499658 26.817375 BFGS: 30 12:17:43 -258.547551 27.093786 BFGS: 31 12:17:44 -259.592008 27.244468 BFGS: 32 12:17:45 -260.627295 27.259947 BFGS: 33 12:17:46 -261.643838 27.209475 BFGS: 34 12:17:46 -262.643160 27.066098 BFGS: 35 12:17:47 -263.622051 26.883414 BFGS: 36 12:17:48 -264.578095 26.636112 BFGS: 37 12:17:49 -265.509438 26.366149 BFGS: 38 12:17:49 -266.414810 26.051994 BFGS: 39 12:17:50 -267.293817 25.725364 BFGS: 40 12:17:51 -268.140684 25.392955 BFGS: 41 12:17:52 -268.957846 25.035977 BFGS: 42 12:17:52 -269.750074 24.677017 BFGS: 43 12:17:53 -270.510069 24.336071 BFGS: 44 12:17:54 -271.246472 23.965881 BFGS: 45 12:17:54 -271.959415 23.588859 BFGS: 46 12:17:55 -272.649298 23.218070 BFGS: 47 12:17:56 -273.317300 22.848911 BFGS: 48 12:17:57 -273.965351 22.462774 BFGS: 49 12:17:58 -274.589141 22.095485 BFGS: 50 12:17:59 -275.194402 21.722244 BFGS: 51 12:18:00 -275.782827 21.354088 BFGS: 52 12:18:00 -276.351684 20.995456 BFGS: 53 12:18:01 -276.905443 20.644064 BFGS: 54 12:18:02 -277.444946 20.289732 BFGS: 55 12:18:03 -277.971162 19.924707 BFGS: 56 12:18:04 -278.483750 19.599578 BFGS: 57 12:18:05 -278.985670 19.266273 BFGS: 58 12:18:05 -279.477664 18.940822 BFGS: 59 12:18:06 -279.960504 18.623272 BFGS: 60 12:18:07 -280.435359 18.319257 BFGS: 61 12:18:08 -280.902830 18.003814 BFGS: 62 12:18:09 -281.363934 17.697308 BFGS: 63 12:18:10 -281.819445 17.392417 BFGS: 64 12:18:11 -282.270182 17.093952 BFGS: 65 12:18:12 -282.716945 16.796629 BFGS: 66 12:18:13 -283.160568 16.503862 BFGS: 67 12:18:14 -283.601909 16.211497 BFGS: 68 12:18:15 -284.041991 15.920763 BFGS: 69 12:18:16 -284.494978 15.627948 BFGS: 70 12:18:16 -285.009706 15.208806 BFGS: 71 12:18:17 -285.875266 14.132883 BFGS: 72 12:18:18 -286.712215 12.349687 BFGS: 73 12:18:19 -287.623404 9.645194 BFGS: 74 12:18:20 -288.252858 7.940756 BFGS: 75 12:18:21 -289.099469 6.516447 BFGS: 76 12:18:22 -289.618560 6.660739 BFGS: 77 12:18:23 -290.202111 6.755296 BFGS: 78 12:18:24 -290.480062 6.844481 BFGS: 79 12:18:25 -290.737739 6.975177 BFGS: 80 12:18:26 -290.961906 7.118696 BFGS: 81 12:18:27 -291.190108 7.270766 BFGS: 82 12:18:28 -291.430703 8.206801 BFGS: 83 12:18:29 -291.683007 9.243877 BFGS: 84 12:18:30 -291.944711 10.171097 BFGS: 85 12:18:31 -292.213482 11.035931 BFGS: 86 12:18:32 -292.483076 11.863536 BFGS: 87 12:18:33 -292.752936 12.683551 BFGS: 88 12:18:34 -293.023787 13.483458 BFGS: 89 12:18:35 -293.296261 14.274498 BFGS: 90 12:18:36 -293.570912 15.103301 BFGS: 91 12:18:37 -293.848276 15.957068 BFGS: 92 12:18:38 -294.128874 16.802145 BFGS: 93 12:18:39 -294.413233 17.638059 BFGS: 94 12:18:40 -294.701879 18.465172 BFGS: 95 12:18:41 -294.995344 19.283335 BFGS: 96 12:18:42 -295.294168 20.092593 BFGS: 97 12:18:43 -295.598898 20.892843 BFGS: 98 12:18:44 -295.910090 21.684023 BFGS: 99 12:18:45 -296.228459 22.462417 BFGS: 100 12:18:46 -296.555718 23.235732 BFGS: 101 12:18:47 -296.891163 23.999236 BFGS: 102 12:18:48 -297.235427 24.752824 BFGS: 103 12:18:49 -297.589128 25.496947 BFGS: 104 12:18:50 -297.952891 26.231360 BFGS: 105 12:18:51 -298.327350 26.956118 BFGS: 106 12:18:52 -298.713154 27.671139 BFGS: 107 12:18:53 -299.110964 28.376444 BFGS: 108 12:18:54 -299.521808 29.072040 BFGS: 109 12:18:55 -299.947473 29.761656 BFGS: 110 12:18:56 -300.388052 30.446824 BFGS: 111 12:18:58 -300.843482 31.104263 BFGS: 112 12:18:59 -301.314477 31.766631 BFGS: 113 12:19:00 -301.804434 32.406275 BFGS: 114 12:19:01 -302.315898 33.100348 BFGS: 115 12:19:02 -302.850044 33.768548 BFGS: 116 12:19:03 -303.404288 34.416340 BFGS: 117 12:19:04 -303.978476 35.032045 BFGS: 118 12:19:05 -304.573459 35.638238 BFGS: 119 12:19:07 -305.190120 36.234932 BFGS: 120 12:19:07 -305.831972 36.814531 BFGS: 121 12:19:09 -306.498664 37.417693 BFGS: 122 12:19:10 -307.189991 37.998294 BFGS: 123 12:19:11 -307.906880 38.565979 BFGS: 124 12:19:12 -308.650325 39.128516 BFGS: 125 12:19:13 -309.421709 39.683909 BFGS: 126 12:19:14 -310.222333 40.237256 BFGS: 127 12:19:15 -311.052769 40.784086 BFGS: 128 12:19:16 -311.915979 41.314951 BFGS: 129 12:19:18 -312.814917 41.879536 BFGS: 130 12:19:19 -313.747915 42.419563 BFGS: 131 12:19:20 -314.715673 42.950302 BFGS: 132 12:19:21 -315.724672 43.474603 BFGS: 133 12:19:22 -316.773785 44.025736 BFGS: 134 12:19:23 -317.862541 44.559256 BFGS: 135 12:19:25 -318.992055 45.070490 BFGS: 136 12:19:26 -320.163175 45.586395 BFGS: 137 12:19:27 -321.377352 46.093916 BFGS: 138 12:19:29 -322.639724 46.586803 BFGS: 139 12:19:30 -323.949572 47.111940 BFGS: 140 12:19:31 -325.307591 47.623066 BFGS: 141 12:19:33 -326.715215 48.124003 BFGS: 142 12:19:34 -328.174236 48.628774 BFGS: 143 12:19:35 -329.687597 49.105176 BFGS: 144 12:19:37 -331.256983 49.624161 BFGS: 145 12:19:38 -332.884993 50.132168 BFGS: 146 12:19:39 -334.572540 50.659496 BFGS: 147 12:19:40 -336.321342 51.179991 BFGS: 148 12:19:41 -338.133108 51.680997 BFGS: 149 12:19:43 -340.010673 52.216033 BFGS: 150 12:19:44 -341.957835 52.728130 BFGS: 151 12:19:45 -343.974679 53.244635 BFGS: 152 12:19:46 -346.063481 53.758934 BFGS: 153 12:19:47 -348.226636 54.278541 BFGS: 154 12:19:49 -350.466594 54.799217 BFGS: 155 12:19:50 -352.785872 55.323937 BFGS: 156 12:19:51 -355.187046 55.851114 BFGS: 157 12:19:52 -357.672877 56.382018 BFGS: 158 12:19:53 -360.246688 57.921475 BFGS: 159 12:19:54 -362.914254 59.794271 BFGS: 160 12:19:56 -365.675936 61.636589 BFGS: 161 12:19:57 -368.533871 63.533658 BFGS: 162 12:19:58 -371.490405 65.486686 BFGS: 163 12:20:00 -374.548402 67.536153 BFGS: 164 12:20:01 -377.712663 69.603107 BFGS: 165 12:20:02 -380.984728 71.739009 BFGS: 166 12:20:03 -384.366854 73.918072 BFGS: 167 12:20:04 -387.862356 76.151030 BFGS: 168 12:20:05 -391.474291 78.476132 BFGS: 169 12:20:07 -395.205679 80.814081 BFGS: 170 12:20:08 -399.058965 83.238669 BFGS: 171 12:20:09 -403.041062 85.782787 BFGS: 172 12:20:11 -407.150816 88.260786 BFGS: 173 12:20:12 -411.389935 90.817561 BFGS: 174 12:20:13 -415.759539 93.361589 BFGS: 175 12:20:15 -420.260151 95.926028 BFGS: 176 12:20:16 -424.897286 98.623533 BFGS: 177 12:20:18 -429.671958 101.342818 BFGS: 178 12:20:19 -434.582233 103.914757 BFGS: 179 12:20:21 -439.623929 106.456053 BFGS: 180 12:20:22 -444.795267 108.977658 BFGS: 181 12:20:23 -450.100059 111.599311 BFGS: 182 12:20:25 -455.532008 113.930431 BFGS: 183 12:20:26 -461.087330 116.402207 BFGS: 184 12:20:28 -466.760527 118.453466 BFGS: 185 12:20:29 -472.536159 120.301856 BFGS: 186 12:20:31 -478.404471 121.943349 BFGS: 187 12:20:32 -484.351488 123.251581 BFGS: 188 12:20:34 -490.363989 124.286694 BFGS: 189 12:20:35 -496.424325 124.841300 BFGS: 190 12:20:37 -502.511815 124.941771 BFGS: 191 12:20:38 -508.609095 124.663492 BFGS: 192 12:20:40 -514.693473 123.870841 BFGS: 193 12:20:42 -520.735139 122.236715 BFGS: 194 12:20:43 -526.695634 119.931964 BFGS: 195 12:20:45 -532.532143 116.728642 BFGS: 196 12:20:46 -538.197653 112.579753 BFGS: 197 12:20:47 -543.641206 107.480134 BFGS: 198 12:20:49 -548.808725 101.096172 BFGS: 199 12:20:51 -553.636143 93.436575 BFGS: 200 12:20:53 -558.058771 84.445734 BFGS: 201 12:20:54 -562.005792 73.914085 BFGS: 202 12:20:55 -565.388401 69.758469 BFGS: 203 12:20:57 -568.139217 66.651691 BFGS: 204 12:20:59 -570.123282 64.204225 BFGS: 205 12:21:01 -571.218655 59.307720 BFGS: 206 12:21:02 -571.572505 53.833691 BFGS: 207 12:21:04 -571.815642 54.567878 BFGS: 208 12:21:06 -572.020647 53.143516 BFGS: 209 12:21:08 -573.110688 59.795980 BFGS: 210 12:21:09 -575.227100 73.655443 BFGS: 211 12:21:11 -577.528374 79.256460 BFGS: 212 12:21:13 -580.028145 83.045321 BFGS: 213 12:21:15 -582.661612 84.964678 BFGS: 214 12:21:16 -585.392203 85.822568 BFGS: 215 12:21:18 -588.193515 85.608279 BFGS: 216 12:21:20 -591.036954 84.573387 BFGS: 217 12:21:22 -593.914703 82.540676 BFGS: 218 12:21:24 -596.787494 79.726632 BFGS: 219 12:21:25 -599.656517 75.737538 BFGS: 220 12:21:27 -602.493793 70.570317 BFGS: 221 12:21:28 -605.262515 64.244511 BFGS: 222 12:21:30 -607.960793 58.864569 BFGS: 223 12:21:32 -610.520970 52.183298 BFGS: 224 12:21:33 -612.874963 42.271967 BFGS: 225 12:21:35 -614.853633 26.524659 BFGS: 226 12:21:37 -615.868345 7.969509 BFGS: 227 12:21:39 -616.092415 4.502900 BFGS: 228 12:21:41 -616.159145 0.783600 BFGS: 229 12:21:43 -616.160219 0.202137 BFGS: 230 12:21:44 -616.160285 0.061088 BFGS: 231 12:21:46 -616.160294 0.006139 BFGS: 232 12:21:48 -616.160294 0.002383 BFGS: 233 12:21:50 -616.160294 0.000110 BFGS: 234 12:21:52 -616.160294 0.000008 BFGS: 235 12:21:54 -616.160294 0.000000 BFGS: 236 12:21:55 -616.160294 0.000000 BFGS: 237 12:21:57 -616.160294 0.000000 Minimization converged after 237 steps. Maximum force component: 2.0106368595650176e-09 eV/Angstrom Maximum stress component: 2.171264911101954e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[2.06430858e-01 7.93569142e-01 4.34975632e-34] [2.06430858e-01 4.12861716e-01 4.68222904e-33] [5.87138284e-01 7.93569142e-01 0.00000000e+00] [5.29919313e-01 4.70080687e-01 5.00000000e-01] [5.29919313e-01 5.98386260e-02 5.00000000e-01] [9.40161374e-01 4.70080687e-01 5.00000000e-01] [1.00000000e+00 1.00000000e+00 0.00000000e+00] [3.33333333e-01 6.66666667e-01 5.00000000e-01] [5.58357139e-01 4.41642861e-01 0.00000000e+00] [5.58357139e-01 1.16714278e-01 1.95224962e-34] [8.83285722e-01 4.41642861e-01 0.00000000e+00] [8.89873134e-01 1.10126866e-01 5.00000000e-01] [8.89873134e-01 7.79746269e-01 5.00000000e-01] [2.20253731e-01 1.10126866e-01 5.00000000e-01]] cellpar = Cell([[4.096215794102329, 4.8752939334827e-17, -4.732802375614078e-37], [-2.0481078970511644, 3.547426937075667, 3.201089468493658e-36], [-3.748548308994066e-36, -4.0294250532859147e-35, 2.624887405966276]]) forces = [[ 4.90370764e-10 -2.83115693e-10 -2.93246836e-46] [-7.71657730e-26 5.66231385e-10 4.73177966e-46] [-4.90370764e-10 -2.83115693e-10 -1.79931130e-46] [ 9.43748741e-11 -5.44873590e-11 -5.64371599e-47] [-3.64519296e-27 1.08974718e-10 9.10660142e-47] [-9.43748741e-11 -5.44873590e-11 -3.46288543e-47] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 6.54988186e-10 -3.78157605e-10 -3.91689772e-46] [-4.30230671e-26 7.56315210e-10 6.32023766e-46] [-6.54988186e-10 -3.78157605e-10 -2.40333994e-46] [ 1.74126260e-09 -1.00531843e-09 -1.04129321e-45] [ 3.83715989e-26 2.01063686e-09 1.68021251e-45] [-1.74126260e-09 -1.00531843e-09 -6.38919303e-46]] stress = [ 1.42700740e-10 1.42700740e-10 2.17126491e-10 -3.36989228e-46 -5.83845647e-46 -1.84583032e-26] energy per atom = -44.01144958751629 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0