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 10:33:49 -115.987909 118.878258 BFGS: 1 10:33:49 -158.136190 54.972665 BFGS: 2 10:33:49 -168.105005 48.357033 BFGS: 3 10:33:49 -175.894200 41.524360 BFGS: 4 10:33:49 -182.087868 35.881748 BFGS: 5 10:33:49 -187.456949 28.911792 BFGS: 6 10:33:49 -191.982983 24.752116 BFGS: 7 10:33:49 -196.373306 21.339122 BFGS: 8 10:33:49 -200.663009 18.953107 BFGS: 9 10:33:49 -204.964280 18.754266 BFGS: 10 10:33:49 -209.378990 21.367751 BFGS: 11 10:33:49 -213.984450 23.696324 BFGS: 12 10:33:49 -218.816964 25.745583 BFGS: 13 10:33:49 -223.842784 27.457825 BFGS: 14 10:33:50 -228.910656 28.703819 BFGS: 15 10:33:50 -233.700526 29.270618 BFGS: 16 10:33:51 -237.687690 28.939126 BFGS: 17 10:33:52 -240.623821 27.849383 BFGS: 18 10:33:53 -242.887357 26.473977 BFGS: 19 10:33:54 -244.870458 25.034386 BFGS: 20 10:33:54 -246.726401 23.493903 BFGS: 21 10:33:55 -248.482223 23.854311 BFGS: 22 10:33:55 -250.057066 25.959146 BFGS: 23 10:33:56 -251.373329 25.890667 BFGS: 24 10:33:56 -252.465960 25.822798 BFGS: 25 10:33:57 -253.444026 24.570254 BFGS: 26 10:33:58 -254.419755 24.362785 BFGS: 27 10:33:58 -255.425178 25.571091 BFGS: 28 10:33:59 -256.455737 26.316727 BFGS: 29 10:34:00 -257.499658 26.817375 BFGS: 30 10:34:00 -258.547551 27.093786 BFGS: 31 10:34:00 -259.592008 27.244468 BFGS: 32 10:34:01 -260.627295 27.259947 BFGS: 33 10:34:01 -261.643838 27.209475 BFGS: 34 10:34:01 -262.643160 27.066098 BFGS: 35 10:34:01 -263.622051 26.883414 BFGS: 36 10:34:01 -264.578095 26.636112 BFGS: 37 10:34:01 -265.509438 26.366149 BFGS: 38 10:34:01 -266.414810 26.051994 BFGS: 39 10:34:01 -267.293817 25.725364 BFGS: 40 10:34:01 -268.140684 25.392955 BFGS: 41 10:34:01 -268.957846 25.035977 BFGS: 42 10:34:01 -269.750074 24.677017 BFGS: 43 10:34:01 -270.510069 24.336071 BFGS: 44 10:34:01 -271.246472 23.965881 BFGS: 45 10:34:01 -271.959415 23.588859 BFGS: 46 10:34:01 -272.649298 23.218070 BFGS: 47 10:34:01 -273.317300 22.848911 BFGS: 48 10:34:01 -273.965351 22.462774 BFGS: 49 10:34:01 -274.589141 22.095485 BFGS: 50 10:34:02 -275.194402 21.722244 BFGS: 51 10:34:02 -275.782827 21.354088 BFGS: 52 10:34:02 -276.351684 20.995456 BFGS: 53 10:34:02 -276.905443 20.644064 BFGS: 54 10:34:02 -277.444946 20.289732 BFGS: 55 10:34:02 -277.971162 19.924707 BFGS: 56 10:34:03 -278.483750 19.599578 BFGS: 57 10:34:03 -278.985670 19.266273 BFGS: 58 10:34:04 -279.477664 18.940822 BFGS: 59 10:34:05 -279.960504 18.623272 BFGS: 60 10:34:05 -280.435359 18.319257 BFGS: 61 10:34:06 -280.902830 18.003814 BFGS: 62 10:34:06 -281.363934 17.697308 BFGS: 63 10:34:07 -281.819445 17.392417 BFGS: 64 10:34:07 -282.270182 17.093952 BFGS: 65 10:34:08 -282.716945 16.796629 BFGS: 66 10:34:09 -283.160568 16.503862 BFGS: 67 10:34:10 -283.601909 16.211497 BFGS: 68 10:34:10 -284.041991 15.920763 BFGS: 69 10:34:11 -284.494978 15.627948 BFGS: 70 10:34:11 -285.009706 15.208806 BFGS: 71 10:34:12 -285.875266 14.132883 BFGS: 72 10:34:12 -286.712215 12.349687 BFGS: 73 10:34:12 -287.623404 9.645194 BFGS: 74 10:34:13 -288.252858 7.940756 BFGS: 75 10:34:14 -289.099469 6.516447 BFGS: 76 10:34:15 -289.618560 6.660739 BFGS: 77 10:34:15 -290.202111 6.755296 BFGS: 78 10:34:16 -290.480062 6.844481 BFGS: 79 10:34:16 -290.737739 6.975177 BFGS: 80 10:34:17 -290.961906 7.118696 BFGS: 81 10:34:17 -291.190108 7.270766 BFGS: 82 10:34:17 -291.430703 8.206803 BFGS: 83 10:34:18 -291.683007 9.243879 BFGS: 84 10:34:18 -291.944710 10.171099 BFGS: 85 10:34:19 -292.213482 11.035934 BFGS: 86 10:34:19 -292.483076 11.863539 BFGS: 87 10:34:20 -292.752935 12.683554 BFGS: 88 10:34:21 -293.023787 13.483461 BFGS: 89 10:34:21 -293.296261 14.274500 BFGS: 90 10:34:22 -293.570912 15.103304 BFGS: 91 10:34:22 -293.848275 15.957070 BFGS: 92 10:34:23 -294.128874 16.802147 BFGS: 93 10:34:23 -294.413233 17.638062 BFGS: 94 10:34:24 -294.701878 18.465175 BFGS: 95 10:34:24 -294.995344 19.283337 BFGS: 96 10:34:25 -295.294168 20.092595 BFGS: 97 10:34:25 -295.598898 20.892846 BFGS: 98 10:34:25 -295.910089 21.684025 BFGS: 99 10:34:25 -296.228459 22.462419 BFGS: 100 10:34:25 -296.555717 23.235734 BFGS: 101 10:34:26 -296.891162 23.999239 BFGS: 102 10:34:26 -297.235426 24.752826 BFGS: 103 10:34:26 -297.589127 25.496949 BFGS: 104 10:34:27 -297.952890 26.231362 BFGS: 105 10:34:27 -298.327349 26.956121 BFGS: 106 10:34:27 -298.713153 27.671141 BFGS: 107 10:34:28 -299.110963 28.376446 BFGS: 108 10:34:28 -299.521806 29.072042 BFGS: 109 10:34:28 -299.947472 29.761658 BFGS: 110 10:34:29 -300.388051 30.446826 BFGS: 111 10:34:29 -300.843481 31.104266 BFGS: 112 10:34:29 -301.314476 31.766634 BFGS: 113 10:34:29 -301.804433 32.406278 BFGS: 114 10:34:29 -302.315896 33.100351 BFGS: 115 10:34:29 -302.850042 33.768551 BFGS: 116 10:34:29 -303.404286 34.416343 BFGS: 117 10:34:29 -303.978474 35.032048 BFGS: 118 10:34:29 -304.573457 35.638241 BFGS: 119 10:34:29 -305.190118 36.234934 BFGS: 120 10:34:29 -305.831970 36.814534 BFGS: 121 10:34:29 -306.498661 37.417696 BFGS: 122 10:34:30 -307.189988 37.998297 BFGS: 123 10:34:30 -307.906877 38.565982 BFGS: 124 10:34:30 -308.650322 39.128519 BFGS: 125 10:34:30 -309.421706 39.683912 BFGS: 126 10:34:30 -310.222330 40.237260 BFGS: 127 10:34:31 -311.052765 40.784089 BFGS: 128 10:34:31 -311.915976 41.314955 BFGS: 129 10:34:31 -312.814913 41.879540 BFGS: 130 10:34:31 -313.747911 42.419567 BFGS: 131 10:34:32 -314.715669 42.950306 BFGS: 132 10:34:32 -315.724667 43.474607 BFGS: 133 10:34:32 -316.773781 44.025740 BFGS: 134 10:34:32 -317.862536 44.559260 BFGS: 135 10:34:33 -318.992050 45.070494 BFGS: 136 10:34:33 -320.163170 45.586399 BFGS: 137 10:34:33 -321.377347 46.093920 BFGS: 138 10:34:34 -322.639718 46.586808 BFGS: 139 10:34:34 -323.949567 47.111945 BFGS: 140 10:34:34 -325.307585 47.623071 BFGS: 141 10:34:34 -326.715209 48.124008 BFGS: 142 10:34:35 -328.174230 48.628779 BFGS: 143 10:34:35 -329.687590 49.105182 BFGS: 144 10:34:35 -331.256976 49.624166 BFGS: 145 10:34:36 -332.884986 50.132174 BFGS: 146 10:34:36 -334.572532 50.659502 BFGS: 147 10:34:36 -336.321334 51.179997 BFGS: 148 10:34:36 -338.133100 51.681004 BFGS: 149 10:34:36 -340.010665 52.216039 BFGS: 150 10:34:36 -341.957826 52.728136 BFGS: 151 10:34:36 -343.974670 53.244642 BFGS: 152 10:34:36 -346.063472 53.758941 BFGS: 153 10:34:36 -348.226626 54.278548 BFGS: 154 10:34:37 -350.466584 54.799225 BFGS: 155 10:34:37 -352.785862 55.323945 BFGS: 156 10:34:37 -355.187036 55.851122 BFGS: 157 10:34:37 -357.672866 56.382026 BFGS: 158 10:34:38 -360.246676 57.921473 BFGS: 159 10:34:38 -362.914242 59.794269 BFGS: 160 10:34:39 -365.675923 61.636587 BFGS: 161 10:34:39 -368.533858 63.533656 BFGS: 162 10:34:40 -371.490391 65.486684 BFGS: 163 10:34:40 -374.548388 67.536151 BFGS: 164 10:34:40 -377.712649 69.603104 BFGS: 165 10:34:41 -380.984714 71.739006 BFGS: 166 10:34:41 -384.366839 73.918070 BFGS: 167 10:34:41 -387.862340 76.151027 BFGS: 168 10:34:42 -391.474275 78.476129 BFGS: 169 10:34:42 -395.205662 80.814078 BFGS: 170 10:34:43 -399.058947 83.238666 BFGS: 171 10:34:43 -403.041044 85.782784 BFGS: 172 10:34:43 -407.150798 88.260783 BFGS: 173 10:34:44 -411.389916 90.817558 BFGS: 174 10:34:44 -415.759519 93.361586 BFGS: 175 10:34:45 -420.260130 95.926025 BFGS: 176 10:34:45 -424.897265 98.623529 BFGS: 177 10:34:45 -429.671936 101.342814 BFGS: 178 10:34:46 -434.582210 103.914753 BFGS: 179 10:34:46 -439.623905 106.456049 BFGS: 180 10:34:47 -444.795243 108.977653 BFGS: 181 10:34:47 -450.100034 111.599307 BFGS: 182 10:34:47 -455.531983 113.930427 BFGS: 183 10:34:48 -461.087304 116.402202 BFGS: 184 10:34:48 -466.760500 118.453462 BFGS: 185 10:34:49 -472.536131 120.301852 BFGS: 186 10:34:49 -478.404442 121.943345 BFGS: 187 10:34:49 -484.351459 123.251577 BFGS: 188 10:34:50 -490.363960 124.286691 BFGS: 189 10:34:50 -496.424294 124.841297 BFGS: 190 10:34:51 -502.511783 124.941769 BFGS: 191 10:34:51 -508.609063 124.663491 BFGS: 192 10:34:51 -514.693441 123.870840 BFGS: 193 10:34:52 -520.735105 122.236715 BFGS: 194 10:34:52 -526.695600 119.931965 BFGS: 195 10:34:52 -532.532108 116.728645 BFGS: 196 10:34:53 -538.197618 112.579757 BFGS: 197 10:34:53 -543.641171 107.480140 BFGS: 198 10:34:53 -548.808689 101.096180 BFGS: 199 10:34:54 -553.636107 93.436587 BFGS: 200 10:34:54 -558.058735 84.445749 BFGS: 201 10:34:55 -562.005757 73.914104 BFGS: 202 10:34:55 -565.388366 69.758483 BFGS: 203 10:34:55 -568.139182 66.651705 BFGS: 204 10:34:56 -570.123248 64.204238 BFGS: 205 10:34:56 -571.218624 59.307736 BFGS: 206 10:34:57 -571.572474 53.833711 BFGS: 207 10:34:57 -571.815610 54.567881 BFGS: 208 10:34:57 -572.020615 53.143509 BFGS: 209 10:34:58 -573.110654 59.796028 BFGS: 210 10:34:58 -575.227065 73.655530 BFGS: 211 10:34:58 -577.528339 79.256574 BFGS: 212 10:34:59 -580.028111 83.045452 BFGS: 213 10:34:59 -582.661578 84.964822 BFGS: 214 10:34:59 -585.392169 85.822722 BFGS: 215 10:35:00 -588.193481 85.608441 BFGS: 216 10:35:00 -591.036921 84.573556 BFGS: 217 10:35:01 -593.914670 82.540852 BFGS: 218 10:35:01 -596.787461 79.726813 BFGS: 219 10:35:02 -599.656485 75.737724 BFGS: 220 10:35:02 -602.493761 70.570507 BFGS: 221 10:35:03 -605.262484 64.244705 BFGS: 222 10:35:03 -607.960763 58.864583 BFGS: 223 10:35:04 -610.520942 52.183343 BFGS: 224 10:35:04 -612.874937 42.272064 BFGS: 225 10:35:04 -614.853613 26.524859 BFGS: 226 10:35:05 -615.868340 7.969566 BFGS: 227 10:35:05 -616.092413 4.502954 BFGS: 228 10:35:06 -616.159145 0.783610 BFGS: 229 10:35:06 -616.160219 0.202142 BFGS: 230 10:35:07 -616.160285 0.061089 BFGS: 231 10:35:07 -616.160294 0.006138 BFGS: 232 10:35:08 -616.160294 0.002383 BFGS: 233 10:35:08 -616.160294 0.000110 BFGS: 234 10:35:08 -616.160294 0.000008 BFGS: 235 10:35:09 -616.160294 0.000000 BFGS: 236 10:35:09 -616.160294 0.000000 BFGS: 237 10:35:10 -616.160294 0.000000 Minimization converged after 237 steps. Maximum force component: 2.011667193875487e-09 eV/Angstrom Maximum stress component: 2.1695383642008078e-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 0.00000000e+00] [2.06430858e-01 4.12861716e-01 0.00000000e+00] [5.87138284e-01 7.93569142e-01 4.98481766e-33] [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 5.29276739e-35] [5.58357139e-01 1.16714278e-01 0.00000000e+00] [8.83285722e-01 4.41642861e-01 1.78179467e-34] [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([[4.0962157941023305, 9.204026374685651e-17, 1.181881280528842e-36], [-2.0481078970511652, 3.547426937075666, -3.723278764454007e-36], [-1.212944834286083e-35, -1.0416356237550874e-35, 2.624887405966275]]) forces = [[ 4.90191623e-10 -2.83012265e-10 1.72555921e-31] [-1.76340553e-26 5.66024531e-10 -4.99793301e-46] [-4.90191623e-10 -2.83012265e-10 7.54932156e-32] [ 9.41050299e-11 -5.43315644e-11 7.51262883e-47] [ 9.25820197e-27 1.08663129e-10 1.72555921e-31] [-9.41050299e-11 -5.43315644e-11 1.72555921e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.15422967e-30 3.73123523e-30 -3.91619874e-66] [ 6.57384797e-10 -3.79541289e-10 5.24805951e-46] [-3.33626460e-26 7.59082579e-10 -6.70261387e-46] [-6.57384797e-10 -3.79541289e-10 1.45455436e-46] [ 1.74215489e-09 -1.00583360e-09 2.69618627e-32] [-2.30268042e-25 2.01166719e-09 -1.77627953e-45] [-1.74215489e-09 -1.00583360e-09 1.07847451e-32]] stress = [ 1.42787023e-10 1.42787023e-10 2.16953836e-10 3.52992155e-33 -3.05700173e-32 -3.82435803e-26] energy per atom = -44.01144958751633 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0