element(s): ['B', 'C'] AFLOW prototype label: AB5_aP12_2_i_5i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.4531', '1.0017516', '1.0014372', '119.8919', '79.8361', '80.7955', '0.19017189', '0.2678569', '0.60504613', '0.68537865', '0.11420008', '0.78317256', '0.31631654', '0.22861799', '0.90406041', '0.79897934', '0.39890592', '0.73106635', '0.68341965', '0.42450048', '0.43968609', '0.18835522', '0.93667238', '0.9360048'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0.19017189 0.2678569 0.60504613] [0.68537865 0.11420008 0.78317256] [0.31631654 0.22861799 0.90406041] [0.79897934 0.39890592 0.73106635] [0.68341965 0.42450048 0.43968609] [0.18835522 0.93667238 0.9360048 ]] spacegroup = 2 cell = [[4.4531, 0, 0], [0.71355983932526, 4.4034601355868, 0], [0.78694387980819, -2.3789703783418, 3.6889510052324]] ========================================= Step Time Energy fmax BFGS: 0 12:52:48 -194.238690 14.800495 BFGS: 1 12:52:48 -196.702041 13.898032 BFGS: 2 12:52:49 -198.834454 13.243065 BFGS: 3 12:52:49 -200.761226 12.568852 BFGS: 4 12:52:50 -202.574491 11.803287 BFGS: 5 12:52:50 -204.256361 11.126574 BFGS: 6 12:52:51 -205.807046 10.235423 BFGS: 7 12:52:51 -207.205130 9.344669 BFGS: 8 12:52:52 -208.445732 8.201460 BFGS: 9 12:52:53 -209.518732 6.650095 BFGS: 10 12:52:53 -210.394548 5.645864 BFGS: 11 12:52:54 -211.053251 4.446936 BFGS: 12 12:52:55 -211.600143 3.479369 BFGS: 13 12:52:56 -212.036719 5.582447 BFGS: 14 12:52:56 -212.598802 5.646726 BFGS: 15 12:52:57 -213.192553 8.753332 BFGS: 16 12:52:58 -212.819404 32.623522 BFGS: 17 12:52:59 -214.170043 37.375843 BFGS: 18 12:53:00 -218.190895 27.030608 BFGS: 19 12:53:00 -221.983359 36.271490 BFGS: 20 12:53:01 -225.257472 43.362184 BFGS: 21 12:53:02 -228.064124 50.293147 BFGS: 22 12:53:03 -231.036543 58.341560 BFGS: 23 12:53:04 -233.161423 79.685021 BFGS: 24 12:53:04 -239.525523 74.757099 BFGS: 25 12:53:05 -245.931901 69.327695 BFGS: 26 12:53:06 -251.996355 63.428362 BFGS: 27 12:53:07 -257.909635 54.411913 BFGS: 28 12:53:08 -262.862817 45.680666 BFGS: 29 12:53:09 -266.774051 51.280525 BFGS: 30 12:53:10 -270.564190 60.006699 BFGS: 31 12:53:10 -274.268727 64.546546 BFGS: 32 12:53:11 -277.816712 69.595690 BFGS: 33 12:53:12 -281.303626 66.954196 BFGS: 34 12:53:13 -284.392273 67.579437 BFGS: 35 12:53:13 -287.058871 65.603990 BFGS: 36 12:53:14 -289.671801 63.718629 BFGS: 37 12:53:15 -292.260636 61.559230 BFGS: 38 12:53:16 -294.790619 59.003351 BFGS: 39 12:53:17 -297.209160 57.354355 BFGS: 40 12:53:17 -299.531483 57.837172 BFGS: 41 12:53:18 -301.789917 58.262994 BFGS: 42 12:53:19 -304.049463 58.627514 BFGS: 43 12:53:20 -306.301951 59.035823 BFGS: 44 12:53:21 -308.566089 58.984223 BFGS: 45 12:53:21 -310.817398 59.120092 BFGS: 46 12:53:22 -313.095665 58.450296 BFGS: 47 12:53:23 -315.349080 58.270536 BFGS: 48 12:53:24 -317.656261 57.102026 BFGS: 49 12:53:25 -320.015175 56.192955 BFGS: 50 12:53:25 -322.444034 59.449593 BFGS: 51 12:53:26 -324.974792 67.233822 BFGS: 52 12:53:27 -327.511775 74.694519 BFGS: 53 12:53:28 -330.112022 80.241637 BFGS: 54 12:53:29 -332.769895 84.050285 BFGS: 55 12:53:30 -335.504057 84.415394 BFGS: 56 12:53:30 -338.184324 83.591744 BFGS: 57 12:53:31 -340.818603 80.252094 BFGS: 58 12:53:32 -343.302501 78.132339 BFGS: 59 12:53:33 -345.731360 73.993344 BFGS: 60 12:53:34 -347.987944 72.400516 BFGS: 61 12:53:35 -350.209537 68.610928 BFGS: 62 12:53:36 -352.300389 66.802748 BFGS: 63 12:53:37 -354.321731 64.643647 BFGS: 64 12:53:38 -356.317875 61.859179 BFGS: 65 12:53:39 -358.214440 60.704517 BFGS: 66 12:53:40 -360.126823 58.507669 BFGS: 67 12:53:41 -361.997979 57.128313 BFGS: 68 12:53:41 -363.881487 55.524067 BFGS: 69 12:53:42 -365.770900 54.089929 BFGS: 70 12:53:43 -367.678645 52.597006 BFGS: 71 12:53:44 -369.615677 51.089159 BFGS: 72 12:53:45 -371.588893 51.515337 BFGS: 73 12:53:46 -373.611629 51.750996 BFGS: 74 12:53:47 -375.694305 51.788213 BFGS: 75 12:53:48 -377.855294 51.532127 BFGS: 76 12:53:49 -380.089315 51.008886 BFGS: 77 12:53:50 -382.416923 50.066299 BFGS: 78 12:53:51 -384.817560 48.805403 BFGS: 79 12:53:52 -387.110206 47.262587 BFGS: 80 12:53:53 -389.219958 45.798947 BFGS: 81 12:53:54 -391.161673 46.590509 BFGS: 82 12:53:55 -392.959973 48.471562 BFGS: 83 12:53:56 -394.636520 49.891338 BFGS: 84 12:53:57 -396.210337 51.514159 BFGS: 85 12:53:58 -397.702359 52.396983 BFGS: 86 12:53:59 -399.126453 53.767589 BFGS: 87 12:54:00 -400.500581 54.254062 BFGS: 88 12:54:01 -401.829586 55.036671 BFGS: 89 12:54:03 -403.132444 55.389824 BFGS: 90 12:54:04 -404.411979 55.697102 BFGS: 91 12:54:05 -405.686056 55.799714 BFGS: 92 12:54:06 -406.955578 55.775779 BFGS: 93 12:54:07 -408.231086 55.633548 BFGS: 94 12:54:08 -409.508312 55.353952 BFGS: 95 12:54:09 -410.796017 55.023369 BFGS: 96 12:54:10 -412.078920 54.562444 BFGS: 97 12:54:11 -413.352048 54.066672 BFGS: 98 12:54:12 -414.640822 53.521167 BFGS: 99 12:54:13 -415.942504 52.939998 BFGS: 100 12:54:14 -417.280170 52.369082 BFGS: 101 12:54:15 -418.645442 51.735772 BFGS: 102 12:54:16 -420.072226 51.187745 BFGS: 103 12:54:17 -421.526808 50.576036 BFGS: 104 12:54:18 -423.065753 50.144204 BFGS: 105 12:54:19 -424.614944 49.544853 BFGS: 106 12:54:20 -426.262207 49.244770 BFGS: 107 12:54:22 -427.923022 48.732014 BFGS: 108 12:54:23 -429.662740 48.485776 BFGS: 109 12:54:24 -431.453039 48.081831 BFGS: 110 12:54:25 -433.293175 47.855045 BFGS: 111 12:54:26 -435.217434 47.420353 BFGS: 112 12:54:28 -437.178847 47.063908 BFGS: 113 12:54:29 -439.172772 46.457085 BFGS: 114 12:54:30 -441.216215 45.791028 BFGS: 115 12:54:31 -443.229279 44.882733 BFGS: 116 12:54:32 -445.300295 43.884436 BFGS: 117 12:54:33 -447.391048 42.690895 BFGS: 118 12:54:34 -449.530340 41.387821 BFGS: 119 12:54:35 -451.710306 40.426991 BFGS: 120 12:54:37 -453.942873 41.643503 BFGS: 121 12:54:38 -456.233597 42.664001 BFGS: 122 12:54:39 -458.570324 46.133560 BFGS: 123 12:54:40 -460.871559 50.352662 BFGS: 124 12:54:41 -463.023153 54.247472 BFGS: 125 12:54:43 -465.091590 57.442887 BFGS: 126 12:54:44 -467.135254 59.795722 BFGS: 127 12:54:45 -469.386387 61.211009 BFGS: 128 12:54:46 -471.608481 61.733881 BFGS: 129 12:54:47 -473.990134 61.951359 BFGS: 130 12:54:49 -476.278037 61.375066 BFGS: 131 12:54:50 -478.681393 61.125982 BFGS: 132 12:54:51 -480.996490 60.048848 BFGS: 133 12:54:52 -483.485534 59.208384 BFGS: 134 12:54:54 -485.927502 58.085210 BFGS: 135 12:54:55 -488.494739 56.816464 BFGS: 136 12:54:56 -490.906595 55.934249 BFGS: 137 12:54:58 -493.199816 54.837156 BFGS: 138 12:54:59 -495.421708 54.237536 BFGS: 139 12:55:00 -497.602608 53.485440 BFGS: 140 12:55:02 -499.779980 53.066801 BFGS: 141 12:55:03 -501.928332 52.651924 BFGS: 142 12:55:04 -504.110487 52.469695 BFGS: 143 12:55:06 -506.254089 52.285399 BFGS: 144 12:55:07 -508.445619 52.413507 BFGS: 145 12:55:08 -510.581161 52.399975 BFGS: 146 12:55:10 -512.729212 52.794942 BFGS: 147 12:55:11 -514.815129 52.867703 BFGS: 148 12:55:12 -516.797608 53.289123 BFGS: 149 12:55:14 -518.663295 53.261523 BFGS: 150 12:55:15 -520.364064 53.447824 BFGS: 151 12:55:16 -521.958666 53.188566 BFGS: 152 12:55:18 -523.402916 53.023723 BFGS: 153 12:55:19 -524.740093 52.571993 BFGS: 154 12:55:21 -525.954956 52.109649 BFGS: 155 12:55:22 -527.074487 51.566719 BFGS: 156 12:55:23 -528.108998 50.999670 BFGS: 157 12:55:25 -529.073719 50.438977 BFGS: 158 12:55:26 -529.984726 49.865389 BFGS: 159 12:55:27 -530.849548 49.323337 BFGS: 160 12:55:29 -531.681509 48.772738 BFGS: 161 12:55:30 -532.484537 48.258220 BFGS: 162 12:55:31 -533.268566 47.738291 BFGS: 163 12:55:33 -534.035369 47.246422 BFGS: 164 12:55:34 -534.793451 46.746419 BFGS: 165 12:55:35 -535.541381 46.261882 BFGS: 166 12:55:36 -536.288029 45.764173 BFGS: 167 12:55:38 -537.031858 45.297677 BFGS: 168 12:55:39 -537.781818 44.797111 BFGS: 169 12:55:40 -538.536318 44.319363 BFGS: 170 12:55:41 -539.305871 43.799171 BFGS: 171 12:55:42 -540.088642 43.279878 BFGS: 172 12:55:44 -540.897341 42.677803 BFGS: 173 12:55:45 -541.728254 42.055267 BFGS: 174 12:55:46 -542.570998 41.330937 BFGS: 175 12:55:48 -543.429638 40.567368 BFGS: 176 12:55:49 -544.296593 39.684320 BFGS: 177 12:55:50 -545.187320 38.736094 BFGS: 178 12:55:52 -546.087663 37.649462 BFGS: 179 12:55:53 -547.000606 36.473120 BFGS: 180 12:55:54 -547.893486 35.183475 BFGS: 181 12:55:56 -548.742803 33.860907 BFGS: 182 12:55:57 -549.556601 32.449081 BFGS: 183 12:55:58 -550.315852 30.988302 BFGS: 184 12:56:00 -551.038940 29.404759 BFGS: 185 12:56:01 -551.700447 27.640314 BFGS: 186 12:56:03 -552.318970 25.646005 BFGS: 187 12:56:05 -552.854089 23.157130 BFGS: 188 12:56:06 -553.367315 20.659750 BFGS: 189 12:56:08 -553.814101 16.296579 BFGS: 190 12:56:10 -554.202736 15.245538 BFGS: 191 12:56:11 -554.495510 14.358782 BFGS: 192 12:56:12 -554.698766 14.594311 BFGS: 193 12:56:14 -554.826296 15.252101 BFGS: 194 12:56:15 -554.933925 15.937683 BFGS: 195 12:56:17 -555.103928 16.859260 BFGS: 196 12:56:18 -555.192660 17.669520 BFGS: 197 12:56:20 -555.483939 15.233359 BFGS: 198 12:56:22 -555.741558 12.711485 BFGS: 199 12:56:23 -555.945747 9.888015 BFGS: 200 12:56:24 -556.082494 8.552630 BFGS: 201 12:56:26 -556.181189 8.288076 BFGS: 202 12:56:27 -556.235514 8.876672 BFGS: 203 12:56:29 -556.283026 9.214778 BFGS: 204 12:56:30 -556.341895 9.414082 BFGS: 205 12:56:32 -556.395389 8.997603 BFGS: 206 12:56:33 -556.436491 8.305734 BFGS: 207 12:56:35 -556.462406 7.659031 BFGS: 208 12:56:36 -556.479481 7.226869 BFGS: 209 12:56:38 -556.494200 6.834651 BFGS: 210 12:56:39 -556.513463 6.193898 BFGS: 211 12:56:41 -556.537755 5.198759 BFGS: 212 12:56:42 -556.561691 3.984796 BFGS: 213 12:56:44 -556.577610 3.718669 BFGS: 214 12:56:45 -556.588949 3.612867 BFGS: 215 12:56:46 -556.599413 3.170063 BFGS: 216 12:56:48 -556.608951 3.296186 BFGS: 217 12:56:49 -556.615914 3.619861 BFGS: 218 12:56:50 -556.621738 3.744004 BFGS: 219 12:56:52 -556.628084 3.655558 BFGS: 220 12:56:53 -556.637955 3.214065 BFGS: 221 12:56:54 -556.651901 2.318278 BFGS: 222 12:56:56 -556.666700 1.931800 BFGS: 223 12:56:57 -556.676394 1.406226 BFGS: 224 12:56:59 -556.681587 1.073031 BFGS: 225 12:57:00 -556.684667 0.974531 BFGS: 226 12:57:01 -556.686975 0.894243 BFGS: 227 12:57:03 -556.689047 0.734630 BFGS: 228 12:57:04 -556.691478 0.588425 BFGS: 229 12:57:05 -556.694164 0.439756 BFGS: 230 12:57:07 -556.696086 0.228569 BFGS: 231 12:57:08 -556.696761 0.116092 BFGS: 232 12:57:09 -556.696881 0.073140 BFGS: 233 12:57:11 -556.696894 0.057427 BFGS: 234 12:57:12 -556.696898 0.045558 BFGS: 235 12:57:14 -556.696899 0.042950 BFGS: 236 12:57:15 -556.696900 0.044927 BFGS: 237 12:57:16 -556.696900 0.048947 BFGS: 238 12:57:18 -556.696901 0.050146 BFGS: 239 12:57:19 -556.696903 0.053976 BFGS: 240 12:57:20 -556.696906 0.055461 BFGS: 241 12:57:22 -556.696913 0.051873 BFGS: 242 12:57:23 -556.696922 0.047012 BFGS: 243 12:57:24 -556.696929 0.023751 BFGS: 244 12:57:26 -556.696931 0.004762 BFGS: 245 12:57:27 -556.696931 0.000659 BFGS: 246 12:57:29 -556.696931 0.000130 BFGS: 247 12:57:30 -556.696931 0.000056 BFGS: 248 12:57:32 -556.696931 0.000017 BFGS: 249 12:57:33 -556.696931 0.000003 BFGS: 250 12:57:34 -556.696931 0.000001 BFGS: 251 12:57:36 -556.696931 0.000000 BFGS: 252 12:57:37 -556.696931 0.000000 BFGS: 253 12:57:38 -556.696931 0.000000 BFGS: 254 12:57:40 -556.696931 0.000000 Minimization converged after 254 steps. Maximum force component: 6.480142968122259e-09 eV/Angstrom Maximum stress component: 1.0704133207779228e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.24947556 0.42677433 0.45719809] [0.75052444 0.57322567 0.54280191] [0.75532364 0.40075007 0.0305167 ] [0.24467636 0.59924993 0.9694833 ] [0.74990207 0.90836221 0.54537392] [0.25009793 0.09163779 0.45462608] [0.74606931 0.74081842 0.05184799] [0.25393069 0.25918158 0.94815201] [0.7419044 0.23254848 0.54216859] [0.2580956 0.76745152 0.45783141] [0.2427886 0.93259708 0.96306688] [0.7572114 0.06740292 0.03693312]] cellpar = Cell([[2.576538279586424, -1.085883522129323, 0.739480498307669], [0.5229233880977306, 4.493905044768416, 0.1828027293521951], [0.1864596163251056, -3.144296359220003, 2.4341091896158837]]) forces = [[-3.64529920e-09 -2.13875532e-09 4.54755315e-09] [ 3.64529920e-09 2.13875532e-09 -4.54755315e-09] [-5.20912527e-09 -1.75226237e-09 1.19517316e-09] [ 5.20912527e-09 1.75226237e-09 -1.19517316e-09] [-5.01192790e-09 -1.69263488e-09 2.66311982e-09] [ 5.01192790e-09 1.69263488e-09 -2.66311982e-09] [-9.97333331e-10 3.93840411e-09 -4.32148716e-09] [ 9.97333331e-10 -3.93840411e-09 4.32148716e-09] [ 6.37823564e-10 -3.97648895e-09 4.54045889e-09] [-6.37823564e-10 3.97648895e-09 -4.54045889e-09] [-4.89212791e-11 -6.48014297e-09 -4.47711170e-09] [ 4.89212791e-11 6.48014297e-09 4.47711170e-09]] stress = [-1.70433911e-10 5.43161277e-10 1.07041332e-09 4.60833541e-10 -2.69637898e-10 3.53373159e-10] energy per atom = -46.39141091346141 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0