element(s): ['B', 'C'] AFLOW prototype label: AB5_oI12_44_a_b2c Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.7219', '0.32428547', '0.48363745', '0.47554632', '0.17512193', '0.17237041', '0.71647805', '0.66848574', '0.45813783'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.47554632] [0. 0.5 0.17512193] [0.17237041 0. 0.71647805] [0.66848574 0. 0.45813783]] spacegroup = 44 cell = [[7.7219, 0, 0], [0, 2.5041, 0], [0, 0, 3.7346]] ========================================= Step Time Energy fmax BFGS: 0 09:25:42 -194.478299 15.2591 BFGS: 1 09:25:42 -197.043688 14.1857 BFGS: 2 09:25:42 -199.079888 13.5457 BFGS: 3 09:25:42 -200.947589 12.7981 BFGS: 4 09:25:42 -202.741124 12.4618 BFGS: 5 09:25:42 -204.302139 11.5574 BFGS: 6 09:25:42 -205.831423 10.5481 BFGS: 7 09:25:43 -207.159785 9.8079 BFGS: 8 09:25:43 -208.310187 9.0479 BFGS: 9 09:25:43 -209.299708 8.3510 BFGS: 10 09:25:43 -210.127334 7.6111 BFGS: 11 09:25:43 -210.839783 6.9908 BFGS: 12 09:25:43 -211.490258 6.4118 BFGS: 13 09:25:43 -212.153239 5.9088 BFGS: 14 09:25:43 -212.772466 5.3868 BFGS: 15 09:25:43 -213.264827 4.9604 BFGS: 16 09:25:44 -214.486925 5.1550 BFGS: 17 09:25:44 -216.218234 6.2429 BFGS: 18 09:25:44 -219.925523 9.7130 BFGS: 19 09:25:45 -224.812288 11.5389 BFGS: 20 09:25:45 -230.717735 14.0925 BFGS: 21 09:25:45 -236.670997 15.6321 BFGS: 22 09:25:45 -241.838302 17.9440 BFGS: 23 09:25:46 -246.945995 21.1344 BFGS: 24 09:25:46 -251.747520 23.8961 BFGS: 25 09:25:46 -256.252255 26.2978 BFGS: 26 09:25:46 -260.431704 28.1190 BFGS: 27 09:25:47 -264.170051 29.1495 BFGS: 28 09:25:47 -267.183405 29.4179 BFGS: 29 09:25:47 -269.148646 28.5595 BFGS: 30 09:25:47 -270.600701 27.8187 BFGS: 31 09:25:47 -271.997184 27.1200 BFGS: 32 09:25:47 -273.442889 26.3467 BFGS: 33 09:25:47 -274.844844 25.4837 BFGS: 34 09:25:47 -276.036710 24.5188 BFGS: 35 09:25:48 -277.007930 23.5392 BFGS: 36 09:25:48 -277.879723 22.5672 BFGS: 37 09:25:48 -278.698167 21.5456 BFGS: 38 09:25:48 -279.474122 20.4804 BFGS: 39 09:25:48 -280.204980 19.3899 BFGS: 40 09:25:48 -280.883287 18.2591 BFGS: 41 09:25:48 -281.514210 17.0589 BFGS: 42 09:25:49 -282.105196 15.8126 BFGS: 43 09:25:49 -282.664006 14.4881 BFGS: 44 09:25:49 -283.203126 13.1289 BFGS: 45 09:25:49 -283.738861 11.8808 BFGS: 46 09:25:49 -284.290431 11.4293 BFGS: 47 09:25:49 -284.984109 11.1206 BFGS: 48 09:25:50 -286.110700 11.0864 BFGS: 49 09:25:50 -288.074005 11.7072 BFGS: 50 09:25:50 -290.407272 12.8632 BFGS: 51 09:25:50 -292.840602 12.7107 BFGS: 52 09:25:50 -294.860690 12.8771 BFGS: 53 09:25:50 -296.273511 13.4675 BFGS: 54 09:25:50 -297.137959 14.4849 BFGS: 55 09:25:51 -297.679792 14.4256 BFGS: 56 09:25:51 -298.048180 14.7253 BFGS: 57 09:25:51 -298.369913 14.6934 BFGS: 58 09:25:51 -298.681906 14.6825 BFGS: 59 09:25:51 -298.999995 14.6531 BFGS: 60 09:25:51 -299.325948 14.6601 BFGS: 61 09:25:51 -299.660023 14.7177 BFGS: 62 09:25:51 -299.991639 14.7808 BFGS: 63 09:25:52 -300.321611 14.8488 BFGS: 64 09:25:52 -300.650600 14.9393 BFGS: 65 09:25:52 -300.980316 15.0513 BFGS: 66 09:25:52 -301.312385 15.1958 BFGS: 67 09:25:52 -301.647866 15.3746 BFGS: 68 09:25:52 -301.988817 15.5841 BFGS: 69 09:25:52 -302.337552 15.8308 BFGS: 70 09:25:52 -302.696952 16.0953 BFGS: 71 09:25:52 -303.068305 16.4021 BFGS: 72 09:25:52 -303.455116 16.7578 BFGS: 73 09:25:52 -303.861805 17.1962 BFGS: 74 09:25:53 -304.295418 17.6990 BFGS: 75 09:25:53 -304.759803 18.2458 BFGS: 76 09:25:53 -305.260389 18.8788 BFGS: 77 09:25:53 -305.802603 19.5964 BFGS: 78 09:25:53 -306.393593 20.4459 BFGS: 79 09:25:53 -307.037838 21.3200 BFGS: 80 09:25:53 -307.739437 22.2559 BFGS: 81 09:25:53 -308.498532 23.2517 BFGS: 82 09:25:53 -309.320421 24.2773 BFGS: 83 09:25:53 -310.199779 25.3388 BFGS: 84 09:25:54 -311.144676 26.3867 BFGS: 85 09:25:54 -312.141761 27.4713 BFGS: 86 09:25:54 -313.213679 28.4709 BFGS: 87 09:25:54 -314.205550 29.4033 BFGS: 88 09:25:54 -315.382021 30.4215 BFGS: 89 09:25:54 -316.601734 31.3963 BFGS: 90 09:25:54 -317.872487 32.3628 BFGS: 91 09:25:54 -319.189021 33.2603 BFGS: 92 09:25:55 -320.550757 34.1203 BFGS: 93 09:25:55 -321.953689 34.9108 BFGS: 94 09:25:55 -323.396063 35.7034 BFGS: 95 09:25:55 -324.875047 36.3511 BFGS: 96 09:25:55 -326.385588 36.9236 BFGS: 97 09:25:55 -327.922966 37.3900 BFGS: 98 09:25:55 -329.485482 37.7640 BFGS: 99 09:25:55 -331.066714 37.9994 BFGS: 100 09:25:56 -332.666127 38.1099 BFGS: 101 09:25:56 -334.283793 38.0378 BFGS: 102 09:25:56 -335.915496 37.7818 BFGS: 103 09:25:56 -337.555901 37.3485 BFGS: 104 09:25:56 -339.197233 36.6831 BFGS: 105 09:25:56 -340.831857 35.7404 BFGS: 106 09:25:56 -342.364421 34.5682 BFGS: 107 09:25:56 -343.760022 33.2473 BFGS: 108 09:25:57 -345.034089 31.7690 BFGS: 109 09:25:57 -346.185762 30.2101 BFGS: 110 09:25:57 -347.231433 28.4627 BFGS: 111 09:25:57 -348.167475 26.7584 BFGS: 112 09:25:57 -349.020114 24.8079 BFGS: 113 09:25:57 -349.769274 23.1077 BFGS: 114 09:25:57 -350.458252 20.9703 BFGS: 115 09:25:57 -351.058144 19.2411 BFGS: 116 09:25:58 -351.602928 17.1204 BFGS: 117 09:25:58 -352.077109 15.2662 BFGS: 118 09:25:58 -352.495824 13.2412 BFGS: 119 09:25:58 -352.856922 11.3546 BFGS: 120 09:25:58 -353.167811 9.4152 BFGS: 121 09:25:58 -353.427038 7.5891 BFGS: 122 09:25:58 -353.637605 5.8378 BFGS: 123 09:25:59 -353.806519 5.1077 BFGS: 124 09:25:59 -353.940680 4.4422 BFGS: 125 09:25:59 -354.045452 3.8251 BFGS: 126 09:25:59 -354.126622 3.1956 BFGS: 127 09:25:59 -354.189373 2.5743 BFGS: 128 09:25:59 -354.237241 1.9291 BFGS: 129 09:25:59 -354.274148 2.4545 BFGS: 130 09:26:00 -354.303625 3.0244 BFGS: 131 09:26:00 -354.329017 3.3870 BFGS: 132 09:26:00 -354.351904 3.8566 BFGS: 133 09:26:00 -354.373865 4.6935 BFGS: 134 09:26:00 -354.397668 5.5354 BFGS: 135 09:26:00 -354.429798 6.3858 BFGS: 136 09:26:00 -354.471855 7.2339 BFGS: 137 09:26:01 -354.530698 8.0686 BFGS: 138 09:26:01 -354.609650 8.9461 BFGS: 139 09:26:01 -354.482258 16.7450 BFGS: 140 09:26:01 -354.949113 10.6249 BFGS: 141 09:26:01 -355.151633 11.4570 BFGS: 142 09:26:01 -354.395494 31.5832 BFGS: 143 09:26:01 -355.616580 12.3018 BFGS: 144 09:26:01 -355.988114 12.9894 BFGS: 145 09:26:01 -356.349211 14.0250 BFGS: 146 09:26:02 -356.617145 23.4678 BFGS: 147 09:26:02 -351.422740 76.5537 BFGS: 148 09:26:02 -356.976253 13.8658 BFGS: 149 09:26:02 -357.195415 13.9596 BFGS: 150 09:26:02 -358.105315 14.3475 BFGS: 151 09:26:02 -358.915049 18.1938 BFGS: 152 09:26:02 -360.291507 13.6655 BFGS: 153 09:26:02 -361.568338 12.9135 BFGS: 154 09:26:02 -362.849883 12.2030 BFGS: 155 09:26:03 -363.964327 11.2531 BFGS: 156 09:26:03 -365.928557 11.5593 BFGS: 157 09:26:03 -367.654085 13.8138 BFGS: 158 09:26:03 -369.381842 17.5615 BFGS: 159 09:26:03 -371.038375 22.6329 BFGS: 160 09:26:03 -372.969948 19.3682 BFGS: 161 09:26:03 -374.751165 20.0551 BFGS: 162 09:26:03 -376.535696 20.8920 BFGS: 163 09:26:03 -378.320853 21.6961 BFGS: 164 09:26:03 -380.095201 22.3700 BFGS: 165 09:26:04 -381.844532 22.8766 BFGS: 166 09:26:04 -383.552205 23.1648 BFGS: 167 09:26:04 -385.200269 23.2328 BFGS: 168 09:26:04 -386.772909 22.9960 BFGS: 169 09:26:04 -388.255995 22.4774 BFGS: 170 09:26:05 -389.635981 21.7437 BFGS: 171 09:26:05 -390.904709 20.6780 BFGS: 172 09:26:05 -392.052458 19.3172 BFGS: 173 09:26:05 -393.072261 17.7317 BFGS: 174 09:26:05 -393.959496 17.1620 BFGS: 175 09:26:05 -394.708421 16.5282 BFGS: 176 09:26:05 -395.314957 15.8117 BFGS: 177 09:26:06 -395.775476 14.9606 BFGS: 178 09:26:06 -396.086187 13.8942 BFGS: 179 09:26:06 -396.247753 12.1772 BFGS: 180 09:26:06 -396.296769 10.7668 BFGS: 181 09:26:06 -396.391947 6.7008 BFGS: 182 09:26:06 -396.454120 4.8251 BFGS: 183 09:26:07 -396.477451 4.8792 BFGS: 184 09:26:07 -396.489257 4.6961 BFGS: 185 09:26:07 -396.497820 4.6030 BFGS: 186 09:26:07 -396.521980 4.6904 BFGS: 187 09:26:07 -396.561807 5.2663 BFGS: 188 09:26:08 -396.670512 6.0952 BFGS: 189 09:26:08 -396.809498 6.9738 BFGS: 190 09:26:08 -396.981853 7.5368 BFGS: 191 09:26:08 -397.183028 7.8496 BFGS: 192 09:26:08 -397.406935 8.0366 BFGS: 193 09:26:08 -397.644974 8.1996 BFGS: 194 09:26:09 -397.886674 8.4509 BFGS: 195 09:26:09 -398.120178 8.8927 BFGS: 196 09:26:09 -398.330813 9.5913 BFGS: 197 09:26:09 -398.512222 10.5350 BFGS: 198 09:26:10 -398.650772 11.6919 BFGS: 199 09:26:10 -398.752836 12.9795 BFGS: 200 09:26:10 -398.821262 14.2482 BFGS: 201 09:26:10 -398.862330 14.6516 BFGS: 202 09:26:10 -398.918240 14.9246 BFGS: 203 09:26:11 -398.935043 14.6352 BFGS: 204 09:26:11 -398.946314 14.2081 BFGS: 205 09:26:11 -398.949525 14.0235 BFGS: 206 09:26:12 -398.953950 13.6568 BFGS: 207 09:26:12 -398.956828 13.4953 BFGS: 208 09:26:12 -398.969018 13.0324 BFGS: 209 09:26:12 -398.990135 12.5784 BFGS: 210 09:26:13 -399.047534 11.9998 BFGS: 211 09:26:13 -399.192267 11.7075 BFGS: 212 09:26:13 -399.589312 18.8028 BFGS: 213 09:26:13 -399.969239 23.3487 BFGS: 214 09:26:14 -400.365358 27.1453 BFGS: 215 09:26:14 -400.769442 30.8321 BFGS: 216 09:26:14 -401.171758 34.6114 BFGS: 217 09:26:14 -401.572413 38.5238 BFGS: 218 09:26:14 -401.967357 42.5276 BFGS: 219 09:26:14 -402.350216 46.6243 BFGS: 220 09:26:14 -402.723040 50.9374 BFGS: 221 09:26:14 -403.080613 55.5525 BFGS: 222 09:26:15 -403.411601 60.5506 BFGS: 223 09:26:15 -403.709701 66.6321 BFGS: 224 09:26:15 -403.908700 70.6610 BFGS: 225 09:26:15 -404.145812 71.5117 BFGS: 226 09:26:15 -404.857436 69.7683 BFGS: 227 09:26:15 -405.871409 64.5431 BFGS: 228 09:26:15 -407.858205 51.2463 BFGS: 229 09:26:15 -409.628465 38.2279 BFGS: 230 09:26:15 -410.653604 32.2029 BFGS: 231 09:26:15 -411.559584 27.2922 BFGS: 232 09:26:15 -412.144342 24.9616 BFGS: 233 09:26:15 -412.743361 22.4627 BFGS: 234 09:26:15 -413.217591 20.8472 BFGS: 235 09:26:15 -413.682407 19.1347 BFGS: 236 09:26:15 -414.089699 17.7775 BFGS: 237 09:26:15 -414.466040 16.3427 BFGS: 238 09:26:15 -414.811319 14.9558 BFGS: 239 09:26:15 -415.126388 13.5544 BFGS: 240 09:26:16 -415.409441 12.1422 BFGS: 241 09:26:16 -415.661079 10.6976 BFGS: 242 09:26:16 -415.879739 9.2298 BFGS: 243 09:26:16 -416.064859 7.7144 BFGS: 244 09:26:16 -416.215592 6.1664 BFGS: 245 09:26:16 -416.330028 4.5496 BFGS: 246 09:26:16 -416.406331 2.8290 BFGS: 247 09:26:16 -416.439586 0.8934 BFGS: 248 09:26:16 -416.441450 0.4398 BFGS: 249 09:26:16 -416.442573 0.1414 BFGS: 250 09:26:17 -416.442757 0.1362 BFGS: 251 09:26:17 -416.442828 0.0377 BFGS: 252 09:26:17 -416.442836 0.0146 BFGS: 253 09:26:17 -416.442838 0.0083 BFGS: 254 09:26:17 -416.442839 0.0046 BFGS: 255 09:26:17 -416.442839 0.0017 BFGS: 256 09:26:17 -416.442839 0.0007 BFGS: 257 09:26:17 -416.442839 0.0001 BFGS: 258 09:26:17 -416.442839 0.0000 BFGS: 259 09:26:17 -416.442839 0.0000 BFGS: 260 09:26:17 -416.442839 0.0000 BFGS: 261 09:26:18 -416.442839 0.0000 Minimization converged after 261 steps. Maximum force component: 1.6285092132499544e-09 eV/Angstrom Maximum stress component: 4.413180551860252e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 0.00000000e+00 3.47225452e-01] [5.00000000e-01 5.00000000e-01 8.47225452e-01] [0.00000000e+00 5.00000000e-01 7.95712345e-01] [5.00000000e-01 0.00000000e+00 2.95712345e-01] [2.38895357e-01 3.49790385e-35 8.46712083e-01] [7.61104643e-01 0.00000000e+00 8.46712083e-01] [7.38895357e-01 5.00000000e-01 3.46712083e-01] [2.61104643e-01 5.00000000e-01 3.46712083e-01] [6.33690112e-01 0.00000000e+00 5.81769023e-01] [3.66309888e-01 0.00000000e+00 5.81769023e-01] [1.33690112e-01 5.00000000e-01 8.17690230e-02] [8.66309888e-01 5.00000000e-01 8.17690230e-02]] cellpar = Cell([5.327385742741525, 1.508207109562024, 4.735133470477345]) forces = [[ 0.00000000e+00 0.00000000e+00 1.61135037e-09] [ 0.00000000e+00 0.00000000e+00 1.61135037e-09] [ 0.00000000e+00 0.00000000e+00 1.58099091e-09] [ 0.00000000e+00 0.00000000e+00 1.58099091e-09] [-2.62173185e-11 0.00000000e+00 -1.62850921e-09] [ 2.62173185e-11 0.00000000e+00 -1.62850921e-09] [-2.62173185e-11 0.00000000e+00 -1.62850921e-09] [ 2.62173185e-11 0.00000000e+00 -1.62850921e-09] [ 1.12669908e-09 -1.18976563e-30 3.23433160e-11] [-1.12669908e-09 5.94882813e-31 3.23433160e-11] [ 1.12669908e-09 -1.18976563e-30 3.23433160e-11] [-1.12669908e-09 1.18976563e-30 3.23433160e-11]] stress = [4.41318055e-10 2.41981729e-10 3.02394257e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -34.70356988702316 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0