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 09:23:37 -194.238690 14.8005 BFGS: 1 09:23:37 -196.702041 13.8980 BFGS: 2 09:23:37 -198.834454 13.2431 BFGS: 3 09:23:37 -200.761226 12.5689 BFGS: 4 09:23:37 -202.574491 11.8033 BFGS: 5 09:23:37 -204.256361 11.1266 BFGS: 6 09:23:37 -205.807046 10.2354 BFGS: 7 09:23:37 -207.205130 9.3447 BFGS: 8 09:23:37 -208.445732 8.2015 BFGS: 9 09:23:37 -209.518732 6.6501 BFGS: 10 09:23:38 -210.394548 5.6459 BFGS: 11 09:23:38 -211.053251 4.4469 BFGS: 12 09:23:38 -211.600143 3.4794 BFGS: 13 09:23:38 -212.036719 5.5824 BFGS: 14 09:23:38 -212.598802 5.6467 BFGS: 15 09:23:38 -213.192553 8.7533 BFGS: 16 09:23:38 -212.819404 32.6235 BFGS: 17 09:23:38 -214.170043 37.3758 BFGS: 18 09:23:38 -218.190895 27.0306 BFGS: 19 09:23:38 -221.983359 36.2715 BFGS: 20 09:23:38 -225.257472 43.3622 BFGS: 21 09:23:38 -228.064124 50.2931 BFGS: 22 09:23:38 -231.036543 58.3416 BFGS: 23 09:23:39 -233.161423 79.6850 BFGS: 24 09:23:39 -239.525523 74.7571 BFGS: 25 09:23:39 -245.931901 69.3277 BFGS: 26 09:23:39 -251.996355 63.4284 BFGS: 27 09:23:39 -257.909635 54.4119 BFGS: 28 09:23:39 -262.862817 45.6807 BFGS: 29 09:23:39 -266.774051 51.2805 BFGS: 30 09:23:39 -270.564190 60.0067 BFGS: 31 09:23:39 -274.268727 64.5465 BFGS: 32 09:23:39 -277.816712 69.5957 BFGS: 33 09:23:39 -281.303626 66.9542 BFGS: 34 09:23:39 -284.392273 67.5794 BFGS: 35 09:23:39 -287.058871 65.6040 BFGS: 36 09:23:39 -289.671801 63.7186 BFGS: 37 09:23:39 -292.260636 61.5592 BFGS: 38 09:23:39 -294.790619 59.0034 BFGS: 39 09:23:39 -297.209160 57.3544 BFGS: 40 09:23:40 -299.531483 57.8372 BFGS: 41 09:23:40 -301.789917 58.2630 BFGS: 42 09:23:40 -304.049463 58.6275 BFGS: 43 09:23:40 -306.301951 59.0358 BFGS: 44 09:23:40 -308.566089 58.9842 BFGS: 45 09:23:40 -310.817398 59.1201 BFGS: 46 09:23:40 -313.095665 58.4503 BFGS: 47 09:23:40 -315.349080 58.2705 BFGS: 48 09:23:40 -317.656261 57.1020 BFGS: 49 09:23:40 -320.015175 56.1930 BFGS: 50 09:23:40 -322.444034 59.4496 BFGS: 51 09:23:40 -324.974792 67.2338 BFGS: 52 09:23:40 -327.511775 74.6945 BFGS: 53 09:23:40 -330.112022 80.2416 BFGS: 54 09:23:41 -332.769895 84.0503 BFGS: 55 09:23:41 -335.504057 84.4154 BFGS: 56 09:23:41 -338.184324 83.5917 BFGS: 57 09:23:41 -340.818603 80.2521 BFGS: 58 09:23:41 -343.302501 78.1323 BFGS: 59 09:23:41 -345.731360 73.9933 BFGS: 60 09:23:41 -347.987944 72.4005 BFGS: 61 09:23:41 -350.209537 68.6109 BFGS: 62 09:23:41 -352.300389 66.8027 BFGS: 63 09:23:41 -354.321731 64.6436 BFGS: 64 09:23:41 -356.317875 61.8592 BFGS: 65 09:23:41 -358.214440 60.7045 BFGS: 66 09:23:41 -360.126823 58.5077 BFGS: 67 09:23:41 -361.997979 57.1283 BFGS: 68 09:23:41 -363.881487 55.5241 BFGS: 69 09:23:42 -365.770900 54.0899 BFGS: 70 09:23:42 -367.678645 52.5970 BFGS: 71 09:23:42 -369.615677 51.0892 BFGS: 72 09:23:42 -371.588893 51.5153 BFGS: 73 09:23:42 -373.611629 51.7510 BFGS: 74 09:23:42 -375.694305 51.7882 BFGS: 75 09:23:42 -377.855294 51.5321 BFGS: 76 09:23:42 -380.089315 51.0089 BFGS: 77 09:23:42 -382.416923 50.0663 BFGS: 78 09:23:42 -384.817560 48.8054 BFGS: 79 09:23:42 -387.110206 47.2626 BFGS: 80 09:23:42 -389.219958 45.7989 BFGS: 81 09:23:42 -391.161673 46.5905 BFGS: 82 09:23:42 -392.959973 48.4716 BFGS: 83 09:23:43 -394.636520 49.8913 BFGS: 84 09:23:43 -396.210337 51.5142 BFGS: 85 09:23:43 -397.702359 52.3970 BFGS: 86 09:23:43 -399.126453 53.7676 BFGS: 87 09:23:43 -400.500581 54.2541 BFGS: 88 09:23:43 -401.829586 55.0367 BFGS: 89 09:23:43 -403.132444 55.3898 BFGS: 90 09:23:43 -404.411979 55.6971 BFGS: 91 09:23:43 -405.686056 55.7997 BFGS: 92 09:23:43 -406.955578 55.7758 BFGS: 93 09:23:43 -408.231086 55.6335 BFGS: 94 09:23:43 -409.508312 55.3540 BFGS: 95 09:23:44 -410.796017 55.0234 BFGS: 96 09:23:44 -412.078920 54.5624 BFGS: 97 09:23:44 -413.352048 54.0667 BFGS: 98 09:23:44 -414.640822 53.5212 BFGS: 99 09:23:44 -415.942504 52.9400 BFGS: 100 09:23:44 -417.280170 52.3691 BFGS: 101 09:23:44 -418.645442 51.7358 BFGS: 102 09:23:44 -420.072226 51.1877 BFGS: 103 09:23:44 -421.526808 50.5760 BFGS: 104 09:23:44 -423.065753 50.1442 BFGS: 105 09:23:44 -424.614944 49.5449 BFGS: 106 09:23:44 -426.262207 49.2448 BFGS: 107 09:23:44 -427.923022 48.7320 BFGS: 108 09:23:44 -429.662740 48.4858 BFGS: 109 09:23:45 -431.453039 48.0818 BFGS: 110 09:23:45 -433.293175 47.8550 BFGS: 111 09:23:45 -435.217434 47.4204 BFGS: 112 09:23:45 -437.178847 47.0639 BFGS: 113 09:23:45 -439.172772 46.4571 BFGS: 114 09:23:45 -441.216215 45.7910 BFGS: 115 09:23:45 -443.229279 44.8827 BFGS: 116 09:23:45 -445.300295 43.8844 BFGS: 117 09:23:45 -447.391048 42.6909 BFGS: 118 09:23:45 -449.530340 41.3878 BFGS: 119 09:23:45 -451.710306 40.4270 BFGS: 120 09:23:45 -453.942873 41.6435 BFGS: 121 09:23:46 -456.233597 42.6640 BFGS: 122 09:23:46 -458.570324 46.1336 BFGS: 123 09:23:46 -460.871559 50.3527 BFGS: 124 09:23:46 -463.023153 54.2475 BFGS: 125 09:23:46 -465.091590 57.4429 BFGS: 126 09:23:46 -467.135254 59.7957 BFGS: 127 09:23:46 -469.386387 61.2110 BFGS: 128 09:23:46 -471.608481 61.7339 BFGS: 129 09:23:46 -473.990134 61.9514 BFGS: 130 09:23:46 -476.278037 61.3751 BFGS: 131 09:23:47 -478.681393 61.1260 BFGS: 132 09:23:47 -480.996490 60.0488 BFGS: 133 09:23:47 -483.485534 59.2084 BFGS: 134 09:23:47 -485.927502 58.0852 BFGS: 135 09:23:47 -488.494739 56.8165 BFGS: 136 09:23:47 -490.906595 55.9342 BFGS: 137 09:23:47 -493.199816 54.8372 BFGS: 138 09:23:47 -495.421708 54.2375 BFGS: 139 09:23:47 -497.602608 53.4854 BFGS: 140 09:23:47 -499.779980 53.0668 BFGS: 141 09:23:48 -501.928332 52.6519 BFGS: 142 09:23:48 -504.110487 52.4697 BFGS: 143 09:23:48 -506.254089 52.2854 BFGS: 144 09:23:48 -508.445619 52.4135 BFGS: 145 09:23:48 -510.581161 52.4000 BFGS: 146 09:23:48 -512.729212 52.7949 BFGS: 147 09:23:48 -514.815129 52.8677 BFGS: 148 09:23:48 -516.797608 53.2891 BFGS: 149 09:23:48 -518.663295 53.2615 BFGS: 150 09:23:48 -520.364064 53.4478 BFGS: 151 09:23:49 -521.958666 53.1886 BFGS: 152 09:23:49 -523.402916 53.0237 BFGS: 153 09:23:49 -524.740093 52.5720 BFGS: 154 09:23:49 -525.954956 52.1096 BFGS: 155 09:23:49 -527.074487 51.5667 BFGS: 156 09:23:49 -528.108998 50.9997 BFGS: 157 09:23:49 -529.073719 50.4390 BFGS: 158 09:23:49 -529.984726 49.8654 BFGS: 159 09:23:49 -530.849548 49.3233 BFGS: 160 09:23:49 -531.681509 48.7727 BFGS: 161 09:23:50 -532.484537 48.2582 BFGS: 162 09:23:50 -533.268566 47.7383 BFGS: 163 09:23:50 -534.035369 47.2464 BFGS: 164 09:23:50 -534.793451 46.7464 BFGS: 165 09:23:50 -535.541381 46.2619 BFGS: 166 09:23:50 -536.288029 45.7642 BFGS: 167 09:23:50 -537.031858 45.2977 BFGS: 168 09:23:50 -537.781818 44.7971 BFGS: 169 09:23:50 -538.536318 44.3194 BFGS: 170 09:23:50 -539.305871 43.7992 BFGS: 171 09:23:51 -540.088642 43.2799 BFGS: 172 09:23:51 -540.897341 42.6778 BFGS: 173 09:23:51 -541.728254 42.0553 BFGS: 174 09:23:51 -542.570998 41.3309 BFGS: 175 09:23:51 -543.429638 40.5674 BFGS: 176 09:23:51 -544.296593 39.6843 BFGS: 177 09:23:51 -545.187320 38.7361 BFGS: 178 09:23:51 -546.087663 37.6495 BFGS: 179 09:23:51 -547.000606 36.4731 BFGS: 180 09:23:51 -547.893486 35.1835 BFGS: 181 09:23:52 -548.742803 33.8609 BFGS: 182 09:23:52 -549.556601 32.4491 BFGS: 183 09:23:52 -550.315852 30.9883 BFGS: 184 09:23:52 -551.038940 29.4048 BFGS: 185 09:23:52 -551.700447 27.6403 BFGS: 186 09:23:52 -552.318970 25.6460 BFGS: 187 09:23:52 -552.854089 23.1571 BFGS: 188 09:23:52 -553.367315 20.6598 BFGS: 189 09:23:52 -553.814101 16.2966 BFGS: 190 09:23:53 -554.202736 15.2455 BFGS: 191 09:23:53 -554.495510 14.3588 BFGS: 192 09:23:53 -554.698766 14.5943 BFGS: 193 09:23:53 -554.826296 15.2521 BFGS: 194 09:23:53 -554.933925 15.9377 BFGS: 195 09:23:53 -555.103928 16.8593 BFGS: 196 09:23:53 -555.192660 17.6695 BFGS: 197 09:23:53 -555.483939 15.2334 BFGS: 198 09:23:53 -555.741558 12.7115 BFGS: 199 09:23:54 -555.945747 9.8880 BFGS: 200 09:23:54 -556.082494 8.5526 BFGS: 201 09:23:54 -556.181189 8.2881 BFGS: 202 09:23:54 -556.235514 8.8767 BFGS: 203 09:23:54 -556.283026 9.2148 BFGS: 204 09:23:54 -556.341895 9.4141 BFGS: 205 09:23:54 -556.395389 8.9976 BFGS: 206 09:23:54 -556.436491 8.3057 BFGS: 207 09:23:55 -556.462406 7.6590 BFGS: 208 09:23:55 -556.479481 7.2269 BFGS: 209 09:23:55 -556.494200 6.8347 BFGS: 210 09:23:55 -556.513463 6.1939 BFGS: 211 09:23:55 -556.537755 5.1988 BFGS: 212 09:23:55 -556.561691 3.9848 BFGS: 213 09:23:55 -556.577610 3.7187 BFGS: 214 09:23:55 -556.588949 3.6129 BFGS: 215 09:23:56 -556.599413 3.1701 BFGS: 216 09:23:56 -556.608951 3.2962 BFGS: 217 09:23:56 -556.615914 3.6199 BFGS: 218 09:23:56 -556.621738 3.7440 BFGS: 219 09:23:56 -556.628084 3.6556 BFGS: 220 09:23:56 -556.637955 3.2141 BFGS: 221 09:23:56 -556.651901 2.3183 BFGS: 222 09:23:56 -556.666700 1.9318 BFGS: 223 09:23:56 -556.676394 1.4062 BFGS: 224 09:23:57 -556.681587 1.0730 BFGS: 225 09:23:57 -556.684667 0.9745 BFGS: 226 09:23:57 -556.686975 0.8942 BFGS: 227 09:23:57 -556.689047 0.7346 BFGS: 228 09:23:57 -556.691478 0.5884 BFGS: 229 09:23:57 -556.694164 0.4398 BFGS: 230 09:23:57 -556.696086 0.2286 BFGS: 231 09:23:57 -556.696761 0.1161 BFGS: 232 09:23:57 -556.696881 0.0731 BFGS: 233 09:23:58 -556.696894 0.0574 BFGS: 234 09:23:58 -556.696898 0.0456 BFGS: 235 09:23:58 -556.696899 0.0430 BFGS: 236 09:23:58 -556.696900 0.0449 BFGS: 237 09:23:58 -556.696900 0.0489 BFGS: 238 09:23:58 -556.696901 0.0501 BFGS: 239 09:23:58 -556.696903 0.0540 BFGS: 240 09:23:58 -556.696906 0.0555 BFGS: 241 09:23:58 -556.696913 0.0519 BFGS: 242 09:23:59 -556.696922 0.0470 BFGS: 243 09:23:59 -556.696929 0.0238 BFGS: 244 09:23:59 -556.696931 0.0048 BFGS: 245 09:23:59 -556.696931 0.0007 BFGS: 246 09:23:59 -556.696931 0.0001 BFGS: 247 09:23:59 -556.696931 0.0001 BFGS: 248 09:23:59 -556.696931 0.0000 BFGS: 249 09:23:59 -556.696931 0.0000 BFGS: 250 09:23:59 -556.696931 0.0000 BFGS: 251 09:24:00 -556.696931 0.0000 BFGS: 252 09:24:00 -556.696931 0.0000 BFGS: 253 09:24:00 -556.696931 0.0000 BFGS: 254 09:24:00 -556.696931 0.0000 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