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 16:06:57 -115.987909 118.8783 BFGS: 1 16:06:57 -158.136190 54.9727 BFGS: 2 16:06:58 -168.105005 48.3570 BFGS: 3 16:06:58 -175.894200 41.5244 BFGS: 4 16:06:59 -182.087868 35.8817 BFGS: 5 16:06:59 -187.456949 28.9118 BFGS: 6 16:07:00 -191.982983 24.7521 BFGS: 7 16:07:00 -196.373306 21.3391 BFGS: 8 16:07:01 -200.663009 18.9531 BFGS: 9 16:07:01 -204.964280 18.7543 BFGS: 10 16:07:02 -209.378990 21.3678 BFGS: 11 16:07:03 -213.984450 23.6963 BFGS: 12 16:07:03 -218.816964 25.7456 BFGS: 13 16:07:04 -223.842784 27.4578 BFGS: 14 16:07:04 -228.910656 28.7038 BFGS: 15 16:07:05 -233.700526 29.2706 BFGS: 16 16:07:05 -237.687690 28.9391 BFGS: 17 16:07:06 -240.623821 27.8494 BFGS: 18 16:07:06 -242.887357 26.4740 BFGS: 19 16:07:07 -244.870458 25.0344 BFGS: 20 16:07:07 -246.726401 23.4939 BFGS: 21 16:07:08 -248.482223 23.8543 BFGS: 22 16:07:08 -250.057066 25.9591 BFGS: 23 16:07:09 -251.373329 25.8907 BFGS: 24 16:07:09 -252.465960 25.8228 BFGS: 25 16:07:09 -253.444026 24.5703 BFGS: 26 16:07:09 -254.419755 24.3628 BFGS: 27 16:07:09 -255.425178 25.5711 BFGS: 28 16:07:09 -256.455737 26.3167 BFGS: 29 16:07:09 -257.499658 26.8174 BFGS: 30 16:07:10 -258.547551 27.0938 BFGS: 31 16:07:11 -259.592008 27.2445 BFGS: 32 16:07:12 -260.627295 27.2599 BFGS: 33 16:07:13 -261.643838 27.2095 BFGS: 34 16:07:13 -262.643160 27.0661 BFGS: 35 16:07:14 -263.622051 26.8834 BFGS: 36 16:07:14 -264.578095 26.6361 BFGS: 37 16:07:15 -265.509438 26.3661 BFGS: 38 16:07:16 -266.414810 26.0520 BFGS: 39 16:07:16 -267.293817 25.7254 BFGS: 40 16:07:17 -268.140684 25.3930 BFGS: 41 16:07:18 -268.957846 25.0360 BFGS: 42 16:07:18 -269.750074 24.6770 BFGS: 43 16:07:19 -270.510069 24.3361 BFGS: 44 16:07:20 -271.246472 23.9659 BFGS: 45 16:07:20 -271.959415 23.5889 BFGS: 46 16:07:20 -272.649298 23.2181 BFGS: 47 16:07:21 -273.317300 22.8489 BFGS: 48 16:07:22 -273.965351 22.4628 BFGS: 49 16:07:22 -274.589141 22.0955 BFGS: 50 16:07:23 -275.194402 21.7222 BFGS: 51 16:07:24 -275.782827 21.3541 BFGS: 52 16:07:25 -276.351684 20.9955 BFGS: 53 16:07:26 -276.905443 20.6441 BFGS: 54 16:07:26 -277.444946 20.2897 BFGS: 55 16:07:27 -277.971162 19.9247 BFGS: 56 16:07:27 -278.483750 19.5996 BFGS: 57 16:07:28 -278.985670 19.2663 BFGS: 58 16:07:28 -279.477664 18.9408 BFGS: 59 16:07:29 -279.960504 18.6233 BFGS: 60 16:07:30 -280.435359 18.3193 BFGS: 61 16:07:31 -280.902830 18.0038 BFGS: 62 16:07:31 -281.363934 17.6973 BFGS: 63 16:07:32 -281.819445 17.3924 BFGS: 64 16:07:33 -282.270182 17.0940 BFGS: 65 16:07:34 -282.716945 16.7966 BFGS: 66 16:07:34 -283.160568 16.5039 BFGS: 67 16:07:34 -283.601909 16.2115 BFGS: 68 16:07:35 -284.041991 15.9208 BFGS: 69 16:07:35 -284.494978 15.6279 BFGS: 70 16:07:36 -285.009706 15.2088 BFGS: 71 16:07:36 -285.875266 14.1329 BFGS: 72 16:07:37 -286.712215 12.3497 BFGS: 73 16:07:37 -287.623404 9.6452 BFGS: 74 16:07:38 -288.252858 7.9408 BFGS: 75 16:07:39 -289.099469 6.5164 BFGS: 76 16:07:40 -289.618560 6.6607 BFGS: 77 16:07:41 -290.202111 6.7553 BFGS: 78 16:07:41 -290.480062 6.8445 BFGS: 79 16:07:42 -290.737739 6.9752 BFGS: 80 16:07:43 -290.961906 7.1187 BFGS: 81 16:07:43 -291.190108 7.2708 BFGS: 82 16:07:43 -291.430703 8.2068 BFGS: 83 16:07:44 -291.683007 9.2439 BFGS: 84 16:07:44 -291.944711 10.1711 BFGS: 85 16:07:45 -292.213482 11.0359 BFGS: 86 16:07:45 -292.483076 11.8635 BFGS: 87 16:07:46 -292.752936 12.6836 BFGS: 88 16:07:46 -293.023787 13.4835 BFGS: 89 16:07:46 -293.296261 14.2745 BFGS: 90 16:07:46 -293.570912 15.1033 BFGS: 91 16:07:46 -293.848276 15.9571 BFGS: 92 16:07:46 -294.128874 16.8021 BFGS: 93 16:07:46 -294.413233 17.6381 BFGS: 94 16:07:47 -294.701879 18.4652 BFGS: 95 16:07:47 -294.995344 19.2833 BFGS: 96 16:07:47 -295.294168 20.0926 BFGS: 97 16:07:48 -295.598898 20.8928 BFGS: 98 16:07:49 -295.910090 21.6840 BFGS: 99 16:07:49 -296.228459 22.4624 BFGS: 100 16:07:50 -296.555718 23.2357 BFGS: 101 16:07:50 -296.891163 23.9992 BFGS: 102 16:07:51 -297.235427 24.7528 BFGS: 103 16:07:51 -297.589128 25.4969 BFGS: 104 16:07:52 -297.952891 26.2314 BFGS: 105 16:07:52 -298.327350 26.9561 BFGS: 106 16:07:53 -298.713154 27.6711 BFGS: 107 16:07:53 -299.110964 28.3764 BFGS: 108 16:07:54 -299.521808 29.0720 BFGS: 109 16:07:55 -299.947473 29.7617 BFGS: 110 16:07:56 -300.388052 30.4468 BFGS: 111 16:07:56 -300.843482 31.1043 BFGS: 112 16:07:56 -301.314477 31.7666 BFGS: 113 16:07:57 -301.804434 32.4063 BFGS: 114 16:07:57 -302.315898 33.1003 BFGS: 115 16:07:58 -302.850044 33.7685 BFGS: 116 16:07:58 -303.404288 34.4163 BFGS: 117 16:07:58 -303.978476 35.0320 BFGS: 118 16:07:59 -304.573459 35.6382 BFGS: 119 16:07:59 -305.190120 36.2349 BFGS: 120 16:08:00 -305.831972 36.8145 BFGS: 121 16:08:00 -306.498664 37.4177 BFGS: 122 16:08:00 -307.189991 37.9983 BFGS: 123 16:08:01 -307.906880 38.5660 BFGS: 124 16:08:02 -308.650325 39.1285 BFGS: 125 16:08:02 -309.421709 39.6839 BFGS: 126 16:08:02 -310.222333 40.2373 BFGS: 127 16:08:02 -311.052769 40.7841 BFGS: 128 16:08:03 -311.915979 41.3150 BFGS: 129 16:08:03 -312.814917 41.8795 BFGS: 130 16:08:03 -313.747915 42.4196 BFGS: 131 16:08:04 -314.715673 42.9503 BFGS: 132 16:08:05 -315.724672 43.4746 BFGS: 133 16:08:05 -316.773785 44.0257 BFGS: 134 16:08:06 -317.862541 44.5593 BFGS: 135 16:08:06 -318.992055 45.0705 BFGS: 136 16:08:07 -320.163175 45.5864 BFGS: 137 16:08:08 -321.377352 46.0939 BFGS: 138 16:08:09 -322.639724 46.5868 BFGS: 139 16:08:10 -323.949572 47.1119 BFGS: 140 16:08:11 -325.307591 47.6231 BFGS: 141 16:08:12 -326.715215 48.1240 BFGS: 142 16:08:12 -328.174236 48.6288 BFGS: 143 16:08:13 -329.687597 49.1052 BFGS: 144 16:08:13 -331.256983 49.6242 BFGS: 145 16:08:14 -332.884993 50.1322 BFGS: 146 16:08:15 -334.572540 50.6595 BFGS: 147 16:08:15 -336.321342 51.1800 BFGS: 148 16:08:16 -338.133108 51.6810 BFGS: 149 16:08:16 -340.010673 52.2160 BFGS: 150 16:08:16 -341.957835 52.7281 BFGS: 151 16:08:17 -343.974679 53.2446 BFGS: 152 16:08:18 -346.063481 53.7589 BFGS: 153 16:08:18 -348.226636 54.2785 BFGS: 154 16:08:19 -350.466594 54.7992 BFGS: 155 16:08:19 -352.785872 55.3239 BFGS: 156 16:08:19 -355.187046 55.8511 BFGS: 157 16:08:20 -357.672877 56.3820 BFGS: 158 16:08:20 -360.246688 57.9215 BFGS: 159 16:08:21 -362.914254 59.7943 BFGS: 160 16:08:21 -365.675936 61.6366 BFGS: 161 16:08:23 -368.533871 63.5337 BFGS: 162 16:08:24 -371.490405 65.4867 BFGS: 163 16:08:25 -374.548402 67.5362 BFGS: 164 16:08:26 -377.712663 69.6031 BFGS: 165 16:08:27 -380.984728 71.7390 BFGS: 166 16:08:27 -384.366854 73.9181 BFGS: 167 16:08:28 -387.862356 76.1510 BFGS: 168 16:08:29 -391.474291 78.4761 BFGS: 169 16:08:29 -395.205679 80.8141 BFGS: 170 16:08:30 -399.058965 83.2387 BFGS: 171 16:08:30 -403.041062 85.7828 BFGS: 172 16:08:30 -407.150816 88.2608 BFGS: 173 16:08:31 -411.389935 90.8176 BFGS: 174 16:08:31 -415.759539 93.3616 BFGS: 175 16:08:32 -420.260151 95.9260 BFGS: 176 16:08:32 -424.897286 98.6235 BFGS: 177 16:08:32 -429.671958 101.3428 BFGS: 178 16:08:33 -434.582233 103.9148 BFGS: 179 16:08:33 -439.623929 106.4561 BFGS: 180 16:08:33 -444.795267 108.9777 BFGS: 181 16:08:33 -450.100059 111.5993 BFGS: 182 16:08:33 -455.532008 113.9304 BFGS: 183 16:08:33 -461.087330 116.4022 BFGS: 184 16:08:33 -466.760527 118.4535 BFGS: 185 16:08:33 -472.536159 120.3019 BFGS: 186 16:08:33 -478.404471 121.9433 BFGS: 187 16:08:34 -484.351488 123.2516 BFGS: 188 16:08:34 -490.363989 124.2867 BFGS: 189 16:08:34 -496.424325 124.8413 BFGS: 190 16:08:34 -502.511815 124.9418 BFGS: 191 16:08:34 -508.609095 124.6635 BFGS: 192 16:08:34 -514.693473 123.8708 BFGS: 193 16:08:34 -520.735139 122.2367 BFGS: 194 16:08:35 -526.695634 119.9320 BFGS: 195 16:08:35 -532.532143 116.7286 BFGS: 196 16:08:36 -538.197653 112.5798 BFGS: 197 16:08:36 -543.641206 107.4801 BFGS: 198 16:08:37 -548.808725 101.0962 BFGS: 199 16:08:38 -553.636143 93.4366 BFGS: 200 16:08:38 -558.058771 84.4457 BFGS: 201 16:08:39 -562.005792 73.9141 BFGS: 202 16:08:39 -565.388401 69.7585 BFGS: 203 16:08:40 -568.139217 66.6517 BFGS: 204 16:08:40 -570.123282 64.2042 BFGS: 205 16:08:40 -571.218655 59.3077 BFGS: 206 16:08:41 -571.572505 53.8337 BFGS: 207 16:08:41 -571.815642 54.5679 BFGS: 208 16:08:42 -572.020647 53.1435 BFGS: 209 16:08:42 -573.110688 59.7960 BFGS: 210 16:08:42 -575.227100 73.6554 BFGS: 211 16:08:43 -577.528374 79.2565 BFGS: 212 16:08:43 -580.028145 83.0453 BFGS: 213 16:08:44 -582.661612 84.9647 BFGS: 214 16:08:44 -585.392203 85.8226 BFGS: 215 16:08:45 -588.193515 85.6083 BFGS: 216 16:08:45 -591.036954 84.5734 BFGS: 217 16:08:46 -593.914703 82.5407 BFGS: 218 16:08:47 -596.787494 79.7266 BFGS: 219 16:08:47 -599.656517 75.7375 BFGS: 220 16:08:48 -602.493793 70.5703 BFGS: 221 16:08:48 -605.262515 64.2445 BFGS: 222 16:08:49 -607.960793 58.8646 BFGS: 223 16:08:50 -610.520970 52.1833 BFGS: 224 16:08:50 -612.874963 42.2720 BFGS: 225 16:08:51 -614.853633 26.5247 BFGS: 226 16:08:51 -615.868345 7.9695 BFGS: 227 16:08:52 -616.092415 4.5029 BFGS: 228 16:08:52 -616.159145 0.7836 BFGS: 229 16:08:53 -616.160219 0.2021 BFGS: 230 16:08:53 -616.160285 0.0611 BFGS: 231 16:08:53 -616.160294 0.0061 BFGS: 232 16:08:53 -616.160294 0.0024 BFGS: 233 16:08:53 -616.160294 0.0001 BFGS: 234 16:08:54 -616.160294 0.0000 BFGS: 235 16:08:54 -616.160294 0.0000 BFGS: 236 16:08:55 -616.160294 0.0000 BFGS: 237 16:08:56 -616.160294 0.0000 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