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 16:11:26 -194.238690 14.800495 BFGS: 1 16:11:26 -196.702041 13.898032 BFGS: 2 16:11:26 -198.834454 13.243065 BFGS: 3 16:11:26 -200.761226 12.568852 BFGS: 4 16:11:26 -202.574491 11.803287 BFGS: 5 16:11:26 -204.256361 11.126574 BFGS: 6 16:11:26 -205.807046 10.235423 BFGS: 7 16:11:26 -207.205130 9.344669 BFGS: 8 16:11:26 -208.445732 8.201460 BFGS: 9 16:11:26 -209.518732 6.650095 BFGS: 10 16:11:27 -210.394548 5.645864 BFGS: 11 16:11:27 -211.053251 4.446936 BFGS: 12 16:11:27 -211.600143 3.479369 BFGS: 13 16:11:27 -212.036719 5.582447 BFGS: 14 16:11:28 -212.598802 5.646726 BFGS: 15 16:11:28 -213.192553 8.753332 BFGS: 16 16:11:28 -212.819404 32.623522 BFGS: 17 16:11:29 -214.170043 37.375843 BFGS: 18 16:11:29 -218.190895 27.030608 BFGS: 19 16:11:29 -221.983359 36.271490 BFGS: 20 16:11:29 -225.257472 43.362184 BFGS: 21 16:11:29 -228.064124 50.293147 BFGS: 22 16:11:30 -231.036543 58.341560 BFGS: 23 16:11:30 -233.161423 79.685021 BFGS: 24 16:11:30 -239.525523 74.757099 BFGS: 25 16:11:31 -245.931901 69.327695 BFGS: 26 16:11:31 -251.996355 63.428362 BFGS: 27 16:11:31 -257.909635 54.411913 BFGS: 28 16:11:31 -262.862817 45.680666 BFGS: 29 16:11:32 -266.774051 51.280525 BFGS: 30 16:11:32 -270.564190 60.006699 BFGS: 31 16:11:32 -274.268727 64.546546 BFGS: 32 16:11:33 -277.816712 69.595690 BFGS: 33 16:11:33 -281.303626 66.954196 BFGS: 34 16:11:34 -284.392273 67.579437 BFGS: 35 16:11:34 -287.058871 65.603990 BFGS: 36 16:11:34 -289.671801 63.718629 BFGS: 37 16:11:35 -292.260636 61.559230 BFGS: 38 16:11:35 -294.790619 59.003351 BFGS: 39 16:11:35 -297.209160 57.354355 BFGS: 40 16:11:36 -299.531483 57.837172 BFGS: 41 16:11:36 -301.789917 58.262994 BFGS: 42 16:11:37 -304.049463 58.627514 BFGS: 43 16:11:37 -306.301951 59.035823 BFGS: 44 16:11:37 -308.566089 58.984223 BFGS: 45 16:11:38 -310.817398 59.120092 BFGS: 46 16:11:38 -313.095665 58.450296 BFGS: 47 16:11:38 -315.349080 58.270536 BFGS: 48 16:11:39 -317.656261 57.102026 BFGS: 49 16:11:39 -320.015175 56.192955 BFGS: 50 16:11:39 -322.444034 59.449593 BFGS: 51 16:11:40 -324.974792 67.233823 BFGS: 52 16:11:40 -327.511775 74.694519 BFGS: 53 16:11:41 -330.112023 80.241637 BFGS: 54 16:11:41 -332.769895 84.050285 BFGS: 55 16:11:42 -335.504057 84.415394 BFGS: 56 16:11:42 -338.184324 83.591744 BFGS: 57 16:11:42 -340.818603 80.252094 BFGS: 58 16:11:43 -343.302501 78.132340 BFGS: 59 16:11:43 -345.731360 73.993345 BFGS: 60 16:11:44 -347.987944 72.400517 BFGS: 61 16:11:44 -350.209537 68.610929 BFGS: 62 16:11:45 -352.300389 66.802749 BFGS: 63 16:11:45 -354.321731 64.643648 BFGS: 64 16:11:45 -356.317875 61.859180 BFGS: 65 16:11:46 -358.214440 60.704518 BFGS: 66 16:11:46 -360.126823 58.507670 BFGS: 67 16:11:46 -361.997979 57.128315 BFGS: 68 16:11:47 -363.881486 55.524069 BFGS: 69 16:11:47 -365.770899 54.089931 BFGS: 70 16:11:47 -367.678645 52.597008 BFGS: 71 16:11:48 -369.615676 51.089159 BFGS: 72 16:11:48 -371.588892 51.515336 BFGS: 73 16:11:48 -373.611628 51.750996 BFGS: 74 16:11:49 -375.694304 51.788213 BFGS: 75 16:11:49 -377.855293 51.532127 BFGS: 76 16:11:49 -380.089314 51.008887 BFGS: 77 16:11:50 -382.416922 50.066300 BFGS: 78 16:11:50 -384.817559 48.805404 BFGS: 79 16:11:50 -387.110205 47.262587 BFGS: 80 16:11:51 -389.219957 45.798948 BFGS: 81 16:11:51 -391.161672 46.590508 BFGS: 82 16:11:51 -392.959973 48.471562 BFGS: 83 16:11:52 -394.636519 49.891337 BFGS: 84 16:11:52 -396.210336 51.514159 BFGS: 85 16:11:53 -397.702359 52.396982 BFGS: 86 16:11:53 -399.126453 53.767589 BFGS: 87 16:11:53 -400.500581 54.254062 BFGS: 88 16:11:54 -401.829586 55.036671 BFGS: 89 16:11:54 -403.132444 55.389824 BFGS: 90 16:11:54 -404.411979 55.697102 BFGS: 91 16:11:55 -405.686055 55.799715 BFGS: 92 16:11:55 -406.955577 55.775780 BFGS: 93 16:11:55 -408.231085 55.633548 BFGS: 94 16:11:56 -409.508312 55.353952 BFGS: 95 16:11:56 -410.796017 55.023369 BFGS: 96 16:11:56 -412.078920 54.562444 BFGS: 97 16:11:57 -413.352048 54.066672 BFGS: 98 16:11:57 -414.640822 53.521166 BFGS: 99 16:11:58 -415.942504 52.939997 BFGS: 100 16:11:58 -417.280170 52.369081 BFGS: 101 16:11:59 -418.645443 51.735771 BFGS: 102 16:11:59 -420.072226 51.187744 BFGS: 103 16:11:59 -421.526808 50.576035 BFGS: 104 16:12:00 -423.065753 50.144203 BFGS: 105 16:12:00 -424.614944 49.544852 BFGS: 106 16:12:00 -426.262207 49.244769 BFGS: 107 16:12:00 -427.923022 48.732013 BFGS: 108 16:12:01 -429.662739 48.485775 BFGS: 109 16:12:01 -431.453039 48.081829 BFGS: 110 16:12:02 -433.293175 47.855044 BFGS: 111 16:12:02 -435.217434 47.420352 BFGS: 112 16:12:02 -437.178847 47.063908 BFGS: 113 16:12:03 -439.172772 46.457085 BFGS: 114 16:12:03 -441.216215 45.791028 BFGS: 115 16:12:04 -443.229279 44.882734 BFGS: 116 16:12:04 -445.300295 43.884437 BFGS: 117 16:12:04 -447.391048 42.690896 BFGS: 118 16:12:05 -449.530340 41.387823 BFGS: 119 16:12:05 -451.710305 40.426992 BFGS: 120 16:12:06 -453.942872 41.643504 BFGS: 121 16:12:06 -456.233596 42.664001 BFGS: 122 16:12:06 -458.570323 46.133555 BFGS: 123 16:12:07 -460.871559 50.352656 BFGS: 124 16:12:07 -463.023153 54.247465 BFGS: 125 16:12:08 -465.091589 57.442880 BFGS: 126 16:12:08 -467.135253 59.795715 BFGS: 127 16:12:08 -469.386386 61.211002 BFGS: 128 16:12:09 -471.608480 61.733873 BFGS: 129 16:12:09 -473.990134 61.951350 BFGS: 130 16:12:10 -476.278036 61.375057 BFGS: 131 16:12:10 -478.681393 61.125973 BFGS: 132 16:12:11 -480.996490 60.048839 BFGS: 133 16:12:11 -483.485534 59.208374 BFGS: 134 16:12:11 -485.927502 58.085200 BFGS: 135 16:12:12 -488.494739 56.816455 BFGS: 136 16:12:12 -490.906595 55.934239 BFGS: 137 16:12:13 -493.199816 54.837147 BFGS: 138 16:12:13 -495.421708 54.237526 BFGS: 139 16:12:13 -497.602608 53.485431 BFGS: 140 16:12:14 -499.779980 53.066792 BFGS: 141 16:12:14 -501.928332 52.651914 BFGS: 142 16:12:14 -504.110487 52.469686 BFGS: 143 16:12:14 -506.254089 52.285389 BFGS: 144 16:12:14 -508.445619 52.413497 BFGS: 145 16:12:14 -510.581161 52.399965 BFGS: 146 16:12:14 -512.729212 52.794933 BFGS: 147 16:12:14 -514.815129 52.867694 BFGS: 148 16:12:14 -516.797608 53.289114 BFGS: 149 16:12:14 -518.663295 53.261515 BFGS: 150 16:12:14 -520.364064 53.447816 BFGS: 151 16:12:15 -521.958667 53.188559 BFGS: 152 16:12:15 -523.402917 53.023716 BFGS: 153 16:12:15 -524.740094 52.571987 BFGS: 154 16:12:16 -525.954956 52.109644 BFGS: 155 16:12:16 -527.074488 51.566714 BFGS: 156 16:12:16 -528.108999 50.999665 BFGS: 157 16:12:16 -529.073720 50.438973 BFGS: 158 16:12:17 -529.984727 49.865385 BFGS: 159 16:12:17 -530.849550 49.323333 BFGS: 160 16:12:17 -531.681511 48.772735 BFGS: 161 16:12:17 -532.484539 48.258217 BFGS: 162 16:12:17 -533.268568 47.738288 BFGS: 163 16:12:17 -534.035371 47.246420 BFGS: 164 16:12:17 -534.793453 46.746417 BFGS: 165 16:12:17 -535.541383 46.261880 BFGS: 166 16:12:17 -536.288031 45.764171 BFGS: 167 16:12:17 -537.031860 45.297675 BFGS: 168 16:12:18 -537.781820 44.797110 BFGS: 169 16:12:18 -538.536320 44.319361 BFGS: 170 16:12:18 -539.305873 43.799170 BFGS: 171 16:12:18 -540.088643 43.279877 BFGS: 172 16:12:18 -540.897342 42.677802 BFGS: 173 16:12:18 -541.728255 42.055267 BFGS: 174 16:12:18 -542.570999 41.330937 BFGS: 175 16:12:18 -543.429639 40.567368 BFGS: 176 16:12:18 -544.296594 39.684320 BFGS: 177 16:12:18 -545.187321 38.736095 BFGS: 178 16:12:19 -546.087664 37.649463 BFGS: 179 16:12:19 -547.000607 36.473121 BFGS: 180 16:12:19 -547.893486 35.183477 BFGS: 181 16:12:19 -548.742803 33.860910 BFGS: 182 16:12:19 -549.556600 32.449084 BFGS: 183 16:12:19 -550.315851 30.988306 BFGS: 184 16:12:19 -551.038938 29.404765 BFGS: 185 16:12:19 -551.700445 27.640323 BFGS: 186 16:12:19 -552.318968 25.646016 BFGS: 187 16:12:19 -552.854087 23.157145 BFGS: 188 16:12:20 -553.367314 20.659769 BFGS: 189 16:12:20 -553.814100 16.296592 BFGS: 190 16:12:20 -554.202735 15.245557 BFGS: 191 16:12:20 -554.495510 14.358789 BFGS: 192 16:12:20 -554.698766 14.594308 BFGS: 193 16:12:20 -554.826297 15.252097 BFGS: 194 16:12:20 -554.933925 15.937671 BFGS: 195 16:12:20 -555.103929 16.859252 BFGS: 196 16:12:20 -555.192660 17.669515 BFGS: 197 16:12:21 -555.483941 15.233334 BFGS: 198 16:12:21 -555.741560 12.711449 BFGS: 199 16:12:21 -555.945749 9.887957 BFGS: 200 16:12:21 -556.082495 8.552623 BFGS: 201 16:12:21 -556.181191 8.288083 BFGS: 202 16:12:21 -556.235515 8.876669 BFGS: 203 16:12:21 -556.283027 9.214775 BFGS: 204 16:12:21 -556.341896 9.414073 BFGS: 205 16:12:21 -556.395389 8.997598 BFGS: 206 16:12:22 -556.436491 8.305741 BFGS: 207 16:12:22 -556.462406 7.659047 BFGS: 208 16:12:22 -556.479481 7.226886 BFGS: 209 16:12:22 -556.494200 6.834660 BFGS: 210 16:12:22 -556.513464 6.193890 BFGS: 211 16:12:22 -556.537755 5.198737 BFGS: 212 16:12:22 -556.561691 3.984781 BFGS: 213 16:12:22 -556.577609 3.718704 BFGS: 214 16:12:23 -556.588949 3.612887 BFGS: 215 16:12:23 -556.599413 3.170059 BFGS: 216 16:12:23 -556.608951 3.296197 BFGS: 217 16:12:23 -556.615914 3.619863 BFGS: 218 16:12:23 -556.621738 3.743996 BFGS: 219 16:12:23 -556.628084 3.655541 BFGS: 220 16:12:23 -556.637955 3.214035 BFGS: 221 16:12:23 -556.651902 2.318234 BFGS: 222 16:12:23 -556.666700 1.931798 BFGS: 223 16:12:23 -556.676394 1.406217 BFGS: 224 16:12:24 -556.681587 1.073027 BFGS: 225 16:12:24 -556.684667 0.974531 BFGS: 226 16:12:24 -556.686975 0.894242 BFGS: 227 16:12:24 -556.689047 0.734627 BFGS: 228 16:12:24 -556.691478 0.588429 BFGS: 229 16:12:24 -556.694164 0.439752 BFGS: 230 16:12:24 -556.696086 0.228568 BFGS: 231 16:12:24 -556.696761 0.116091 BFGS: 232 16:12:24 -556.696881 0.073140 BFGS: 233 16:12:25 -556.696894 0.057428 BFGS: 234 16:12:25 -556.696898 0.045559 BFGS: 235 16:12:25 -556.696899 0.042952 BFGS: 236 16:12:25 -556.696900 0.044929 BFGS: 237 16:12:25 -556.696900 0.048949 BFGS: 238 16:12:25 -556.696901 0.050148 BFGS: 239 16:12:25 -556.696903 0.053979 BFGS: 240 16:12:25 -556.696906 0.055463 BFGS: 241 16:12:25 -556.696913 0.051875 BFGS: 242 16:12:26 -556.696922 0.047013 BFGS: 243 16:12:26 -556.696929 0.023750 BFGS: 244 16:12:26 -556.696931 0.004762 BFGS: 245 16:12:26 -556.696931 0.000659 BFGS: 246 16:12:26 -556.696931 0.000130 BFGS: 247 16:12:26 -556.696931 0.000056 BFGS: 248 16:12:26 -556.696931 0.000017 BFGS: 249 16:12:26 -556.696931 0.000003 BFGS: 250 16:12:26 -556.696931 0.000001 BFGS: 251 16:12:27 -556.696931 0.000000 BFGS: 252 16:12:27 -556.696931 0.000000 BFGS: 253 16:12:27 -556.696931 0.000000 BFGS: 254 16:12:27 -556.696931 0.000000 Minimization converged after 254 steps. Maximum force component: 6.4802251630881585e-09 eV/Angstrom Maximum stress component: 1.070414873405806e-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([[2.5765380506851603, -1.085883578291476, 0.7394812133867557], [0.5229236772552518, 4.493905039161705, 0.18280204002188377], [0.18645889408432761, -3.1442959419038528, 2.4341097840156327]]) forces = [[-3.64528301e-09 -2.14146486e-09 4.54770201e-09] [ 3.64528301e-09 2.14146486e-09 -4.54770201e-09] [-5.20817052e-09 -1.75449195e-09 1.19706229e-09] [ 5.20817052e-09 1.75449195e-09 -1.19706229e-09] [-5.01249626e-09 -1.69651969e-09 2.66434488e-09] [ 5.01249626e-09 1.69651969e-09 -2.66434488e-09] [-9.96383159e-10 3.93643852e-09 -4.32058791e-09] [ 9.96383159e-10 -3.93643852e-09 4.32058791e-09] [ 6.38496556e-10 -3.97681283e-09 4.54022194e-09] [-6.38496556e-10 3.97681283e-09 -4.54022194e-09] [-4.88166621e-11 -6.48022516e-09 -4.47598609e-09] [ 4.88166621e-11 6.48022516e-09 4.47598609e-09]] stress = [-1.70311954e-10 5.43532173e-10 1.07041487e-09 4.60572877e-10 -2.69513459e-10 3.53352290e-10] energy per atom = -46.39141091346139 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0