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 12:06:56 -194.478299 15.259147 BFGS: 1 12:06:56 -197.043688 14.185743 BFGS: 2 12:06:56 -199.079888 13.545671 BFGS: 3 12:06:56 -200.947589 12.798071 BFGS: 4 12:06:56 -202.741124 12.461838 BFGS: 5 12:06:56 -204.302139 11.557376 BFGS: 6 12:06:56 -205.831423 10.548055 BFGS: 7 12:06:56 -207.159785 9.807855 BFGS: 8 12:06:56 -208.310187 9.047899 BFGS: 9 12:06:57 -209.299708 8.351005 BFGS: 10 12:06:57 -210.127334 7.611076 BFGS: 11 12:06:57 -210.839783 6.990836 BFGS: 12 12:06:57 -211.490258 6.411752 BFGS: 13 12:06:57 -212.153239 5.908844 BFGS: 14 12:06:57 -212.772466 5.386850 BFGS: 15 12:06:57 -213.264827 4.960414 BFGS: 16 12:06:58 -214.486925 5.154957 BFGS: 17 12:06:58 -216.218234 6.242861 BFGS: 18 12:06:58 -219.925523 9.712956 BFGS: 19 12:06:58 -224.812288 11.538900 BFGS: 20 12:06:58 -230.717735 14.092507 BFGS: 21 12:06:59 -236.670997 15.632065 BFGS: 22 12:06:59 -241.838302 17.943951 BFGS: 23 12:06:59 -246.945995 21.134407 BFGS: 24 12:06:59 -251.747520 23.896054 BFGS: 25 12:06:59 -256.252255 26.297816 BFGS: 26 12:06:59 -260.431704 28.119039 BFGS: 27 12:06:59 -264.170051 29.149540 BFGS: 28 12:06:59 -267.183405 29.417943 BFGS: 29 12:06:59 -269.148646 28.559525 BFGS: 30 12:06:59 -270.600701 27.818662 BFGS: 31 12:06:59 -271.997184 27.120049 BFGS: 32 12:07:00 -273.442889 26.346716 BFGS: 33 12:07:00 -274.844844 25.483671 BFGS: 34 12:07:00 -276.036710 24.518796 BFGS: 35 12:07:00 -277.007930 23.539234 BFGS: 36 12:07:00 -277.879723 22.567234 BFGS: 37 12:07:00 -278.698167 21.545626 BFGS: 38 12:07:00 -279.474122 20.480426 BFGS: 39 12:07:00 -280.204980 19.389870 BFGS: 40 12:07:00 -280.883287 18.259051 BFGS: 41 12:07:00 -281.514210 17.058938 BFGS: 42 12:07:00 -282.105196 15.812569 BFGS: 43 12:07:00 -282.664006 14.488112 BFGS: 44 12:07:01 -283.203126 13.128898 BFGS: 45 12:07:01 -283.738861 11.880767 BFGS: 46 12:07:01 -284.290431 11.429251 BFGS: 47 12:07:01 -284.984109 11.120596 BFGS: 48 12:07:01 -286.110700 11.086426 BFGS: 49 12:07:01 -288.074005 11.707224 BFGS: 50 12:07:01 -290.407272 12.863248 BFGS: 51 12:07:01 -292.840602 12.710727 BFGS: 52 12:07:01 -294.860690 12.877145 BFGS: 53 12:07:01 -296.273511 13.467487 BFGS: 54 12:07:01 -297.137959 14.484891 BFGS: 55 12:07:01 -297.679792 14.425618 BFGS: 56 12:07:02 -298.048180 14.725331 BFGS: 57 12:07:02 -298.369913 14.693375 BFGS: 58 12:07:02 -298.681906 14.682460 BFGS: 59 12:07:02 -298.999995 14.653121 BFGS: 60 12:07:02 -299.325948 14.660112 BFGS: 61 12:07:02 -299.660023 14.717710 BFGS: 62 12:07:02 -299.991639 14.780800 BFGS: 63 12:07:02 -300.321611 14.848830 BFGS: 64 12:07:02 -300.650600 14.939326 BFGS: 65 12:07:02 -300.980316 15.051277 BFGS: 66 12:07:02 -301.312385 15.195753 BFGS: 67 12:07:03 -301.647866 15.374582 BFGS: 68 12:07:03 -301.988817 15.584068 BFGS: 69 12:07:03 -302.337552 15.830791 BFGS: 70 12:07:03 -302.696952 16.095298 BFGS: 71 12:07:03 -303.068305 16.402122 BFGS: 72 12:07:03 -303.455116 16.757829 BFGS: 73 12:07:03 -303.861805 17.196206 BFGS: 74 12:07:03 -304.295418 17.698960 BFGS: 75 12:07:03 -304.759803 18.245836 BFGS: 76 12:07:03 -305.260389 18.878829 BFGS: 77 12:07:03 -305.802603 19.596384 BFGS: 78 12:07:03 -306.393593 20.445882 BFGS: 79 12:07:04 -307.037838 21.319970 BFGS: 80 12:07:04 -307.739437 22.255873 BFGS: 81 12:07:04 -308.498532 23.251654 BFGS: 82 12:07:04 -309.320421 24.277287 BFGS: 83 12:07:04 -310.199779 25.338778 BFGS: 84 12:07:04 -311.144676 26.386747 BFGS: 85 12:07:04 -312.141761 27.471252 BFGS: 86 12:07:04 -313.213679 28.470878 BFGS: 87 12:07:04 -314.205550 29.403307 BFGS: 88 12:07:04 -315.382021 30.421462 BFGS: 89 12:07:04 -316.601734 31.396320 BFGS: 90 12:07:04 -317.872487 32.362801 BFGS: 91 12:07:04 -319.189021 33.260344 BFGS: 92 12:07:04 -320.550757 34.120339 BFGS: 93 12:07:04 -321.953689 34.910801 BFGS: 94 12:07:04 -323.396063 35.703428 BFGS: 95 12:07:05 -324.875047 36.351149 BFGS: 96 12:07:05 -326.385588 36.923563 BFGS: 97 12:07:05 -327.922966 37.389988 BFGS: 98 12:07:05 -329.485482 37.764037 BFGS: 99 12:07:05 -331.066714 37.999431 BFGS: 100 12:07:05 -332.666127 38.109868 BFGS: 101 12:07:05 -334.283793 38.037809 BFGS: 102 12:07:05 -335.915496 37.781761 BFGS: 103 12:07:05 -337.555901 37.348496 BFGS: 104 12:07:06 -339.197233 36.683129 BFGS: 105 12:07:06 -340.831857 35.740429 BFGS: 106 12:07:06 -342.364421 34.568161 BFGS: 107 12:07:06 -343.760022 33.247252 BFGS: 108 12:07:06 -345.034089 31.768992 BFGS: 109 12:07:06 -346.185762 30.210127 BFGS: 110 12:07:06 -347.231433 28.462690 BFGS: 111 12:07:06 -348.167475 26.758355 BFGS: 112 12:07:06 -349.020114 24.807874 BFGS: 113 12:07:06 -349.769274 23.107676 BFGS: 114 12:07:06 -350.458252 20.970309 BFGS: 115 12:07:07 -351.058144 19.241105 BFGS: 116 12:07:07 -351.602928 17.120382 BFGS: 117 12:07:07 -352.077109 15.266177 BFGS: 118 12:07:07 -352.495824 13.241210 BFGS: 119 12:07:07 -352.856922 11.354584 BFGS: 120 12:07:07 -353.167811 9.415244 BFGS: 121 12:07:07 -353.427038 7.589149 BFGS: 122 12:07:08 -353.637605 5.837807 BFGS: 123 12:07:08 -353.806519 5.107719 BFGS: 124 12:07:08 -353.940680 4.442245 BFGS: 125 12:07:08 -354.045452 3.825081 BFGS: 126 12:07:08 -354.126622 3.195553 BFGS: 127 12:07:08 -354.189373 2.574276 BFGS: 128 12:07:08 -354.237241 1.929147 BFGS: 129 12:07:08 -354.274148 2.454475 BFGS: 130 12:07:08 -354.303625 3.024400 BFGS: 131 12:07:08 -354.329017 3.386986 BFGS: 132 12:07:09 -354.351904 3.856593 BFGS: 133 12:07:09 -354.373865 4.693472 BFGS: 134 12:07:09 -354.397668 5.535375 BFGS: 135 12:07:09 -354.429798 6.385818 BFGS: 136 12:07:09 -354.471855 7.233928 BFGS: 137 12:07:09 -354.530698 8.068610 BFGS: 138 12:07:09 -354.609650 8.946097 BFGS: 139 12:07:09 -354.482258 16.745040 BFGS: 140 12:07:09 -354.949113 10.624891 BFGS: 141 12:07:09 -355.151633 11.456984 BFGS: 142 12:07:10 -354.395494 31.583208 BFGS: 143 12:07:10 -355.616580 12.301806 BFGS: 144 12:07:10 -355.988114 12.989448 BFGS: 145 12:07:10 -356.349211 14.025010 BFGS: 146 12:07:10 -356.617145 23.467766 BFGS: 147 12:07:10 -351.422740 76.553737 BFGS: 148 12:07:10 -356.976253 13.865810 BFGS: 149 12:07:10 -357.195415 13.959613 BFGS: 150 12:07:10 -358.105315 14.347472 BFGS: 151 12:07:10 -358.915049 18.193830 BFGS: 152 12:07:11 -360.291507 13.665531 BFGS: 153 12:07:11 -361.568338 12.913544 BFGS: 154 12:07:11 -362.849883 12.202953 BFGS: 155 12:07:11 -363.964327 11.253052 BFGS: 156 12:07:11 -365.928557 11.559265 BFGS: 157 12:07:11 -367.654085 13.813752 BFGS: 158 12:07:11 -369.381842 17.561505 BFGS: 159 12:07:11 -371.038375 22.632900 BFGS: 160 12:07:11 -372.969948 19.368168 BFGS: 161 12:07:11 -374.751165 20.055135 BFGS: 162 12:07:12 -376.535696 20.892007 BFGS: 163 12:07:12 -378.320853 21.696066 BFGS: 164 12:07:12 -380.095201 22.369993 BFGS: 165 12:07:12 -381.844532 22.876588 BFGS: 166 12:07:12 -383.552205 23.164796 BFGS: 167 12:07:12 -385.200269 23.232777 BFGS: 168 12:07:12 -386.772909 22.995979 BFGS: 169 12:07:12 -388.255995 22.477433 BFGS: 170 12:07:12 -389.635981 21.743673 BFGS: 171 12:07:12 -390.904709 20.677951 BFGS: 172 12:07:13 -392.052458 19.317175 BFGS: 173 12:07:13 -393.072261 17.731685 BFGS: 174 12:07:13 -393.959496 17.162030 BFGS: 175 12:07:13 -394.708421 16.528203 BFGS: 176 12:07:13 -395.314957 15.811710 BFGS: 177 12:07:13 -395.775476 14.960629 BFGS: 178 12:07:13 -396.086187 13.894216 BFGS: 179 12:07:13 -396.247753 12.177197 BFGS: 180 12:07:13 -396.296769 10.766768 BFGS: 181 12:07:13 -396.391947 6.700824 BFGS: 182 12:07:13 -396.454120 4.825128 BFGS: 183 12:07:13 -396.477451 4.879160 BFGS: 184 12:07:13 -396.489257 4.696077 BFGS: 185 12:07:13 -396.497820 4.602972 BFGS: 186 12:07:13 -396.521980 4.690423 BFGS: 187 12:07:13 -396.561807 5.266283 BFGS: 188 12:07:13 -396.670512 6.095171 BFGS: 189 12:07:13 -396.809498 6.973760 BFGS: 190 12:07:13 -396.981853 7.536827 BFGS: 191 12:07:14 -397.183028 7.849644 BFGS: 192 12:07:14 -397.406935 8.036562 BFGS: 193 12:07:14 -397.644974 8.199568 BFGS: 194 12:07:14 -397.886674 8.450913 BFGS: 195 12:07:14 -398.120178 8.892742 BFGS: 196 12:07:14 -398.330813 9.591323 BFGS: 197 12:07:14 -398.512222 10.534970 BFGS: 198 12:07:14 -398.650772 11.691909 BFGS: 199 12:07:14 -398.752836 12.979537 BFGS: 200 12:07:14 -398.821262 14.248194 BFGS: 201 12:07:14 -398.862330 14.651601 BFGS: 202 12:07:14 -398.918240 14.924613 BFGS: 203 12:07:14 -398.935043 14.635174 BFGS: 204 12:07:14 -398.946314 14.208143 BFGS: 205 12:07:14 -398.949525 14.023452 BFGS: 206 12:07:14 -398.953950 13.656775 BFGS: 207 12:07:15 -398.956828 13.495346 BFGS: 208 12:07:15 -398.969018 13.032369 BFGS: 209 12:07:15 -398.990135 12.578389 BFGS: 210 12:07:15 -399.047534 11.999821 BFGS: 211 12:07:15 -399.192267 11.707525 BFGS: 212 12:07:15 -399.589312 18.802755 BFGS: 213 12:07:15 -399.969239 23.348709 BFGS: 214 12:07:15 -400.365358 27.145307 BFGS: 215 12:07:15 -400.769442 30.832058 BFGS: 216 12:07:15 -401.171758 34.611354 BFGS: 217 12:07:15 -401.572413 38.523811 BFGS: 218 12:07:15 -401.967357 42.527627 BFGS: 219 12:07:15 -402.350216 46.624315 BFGS: 220 12:07:15 -402.723040 50.937385 BFGS: 221 12:07:15 -403.080613 55.552473 BFGS: 222 12:07:15 -403.411601 60.550618 BFGS: 223 12:07:16 -403.709701 66.632078 BFGS: 224 12:07:16 -403.908700 70.660979 BFGS: 225 12:07:16 -404.145812 71.511747 BFGS: 226 12:07:16 -404.857436 69.768332 BFGS: 227 12:07:16 -405.871409 64.543104 BFGS: 228 12:07:16 -407.858205 51.246294 BFGS: 229 12:07:16 -409.628465 38.227852 BFGS: 230 12:07:16 -410.653604 32.202899 BFGS: 231 12:07:16 -411.559584 27.292206 BFGS: 232 12:07:16 -412.144342 24.961595 BFGS: 233 12:07:16 -412.743361 22.462703 BFGS: 234 12:07:16 -413.217591 20.847250 BFGS: 235 12:07:16 -413.682407 19.134745 BFGS: 236 12:07:17 -414.089699 17.777504 BFGS: 237 12:07:17 -414.466040 16.342687 BFGS: 238 12:07:17 -414.811319 14.955829 BFGS: 239 12:07:17 -415.126388 13.554375 BFGS: 240 12:07:17 -415.409441 12.142176 BFGS: 241 12:07:17 -415.661079 10.697613 BFGS: 242 12:07:17 -415.879739 9.229849 BFGS: 243 12:07:17 -416.064859 7.714352 BFGS: 244 12:07:17 -416.215592 6.166432 BFGS: 245 12:07:17 -416.330028 4.549611 BFGS: 246 12:07:17 -416.406331 2.829030 BFGS: 247 12:07:17 -416.439586 0.893394 BFGS: 248 12:07:17 -416.441450 0.439812 BFGS: 249 12:07:17 -416.442573 0.141365 BFGS: 250 12:07:17 -416.442757 0.136181 BFGS: 251 12:07:17 -416.442828 0.037663 BFGS: 252 12:07:18 -416.442836 0.014585 BFGS: 253 12:07:18 -416.442838 0.008250 BFGS: 254 12:07:18 -416.442839 0.004608 BFGS: 255 12:07:18 -416.442839 0.001705 BFGS: 256 12:07:18 -416.442839 0.000747 BFGS: 257 12:07:18 -416.442839 0.000104 BFGS: 258 12:07:18 -416.442839 0.000015 BFGS: 259 12:07:18 -416.442839 0.000002 BFGS: 260 12:07:18 -416.442839 0.000000 BFGS: 261 12:07:18 -416.442839 0.000000 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