element(s): ['B', 'C'] AFLOW prototype label: AB7_tP8_115_b_ce2g Parameter names: ['a', 'c/a', 'z3', 'z4', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5194', '2.9677304', '0.25804599', '0.38093021', '0.85739564'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0.5 0.5 0. ] [0.5 0.5 0.5 ] [0. 0. 0.25804599] [0. 0.5 0.38093021] [0. 0.5 0.85739564]] spacegroup = 115 cell = [[2.5194, 0, 0], [0, 2.5194, 0], [0, 0, 7.4769]] ========================================= Step Time Energy fmax BFGS: 0 12:08:23 -134.050138 14.706108 BFGS: 1 12:08:23 -136.415434 14.036279 BFGS: 2 12:08:23 -138.463193 12.971384 BFGS: 3 12:08:23 -140.295925 11.829891 BFGS: 4 12:08:23 -141.886890 10.418867 BFGS: 5 12:08:23 -143.245997 9.001992 BFGS: 6 12:08:23 -144.341854 7.277743 BFGS: 7 12:08:23 -145.158685 5.613979 BFGS: 8 12:08:23 -145.691636 3.725004 BFGS: 9 12:08:23 -145.982501 1.991316 BFGS: 10 12:08:23 -146.131738 2.471373 BFGS: 11 12:08:23 -146.268491 4.127989 BFGS: 12 12:08:23 -146.429071 5.629130 BFGS: 13 12:08:23 -146.580657 7.219358 BFGS: 14 12:08:23 -146.746117 8.805732 BFGS: 15 12:08:23 -146.657371 14.095943 BFGS: 16 12:08:23 -146.984183 12.467503 BFGS: 17 12:08:24 -147.137127 13.895859 BFGS: 18 12:08:24 -147.621214 13.735483 BFGS: 19 12:08:24 -148.061053 13.681048 BFGS: 20 12:08:24 -148.503777 13.669054 BFGS: 21 12:08:24 -148.952198 14.974667 BFGS: 22 12:08:24 -149.403667 18.121866 BFGS: 23 12:08:24 -149.856494 21.283029 BFGS: 24 12:08:24 -150.310021 24.456867 BFGS: 25 12:08:24 -150.763883 27.645667 BFGS: 26 12:08:24 -151.217766 30.832693 BFGS: 27 12:08:24 -151.671630 34.025908 BFGS: 28 12:08:24 -152.126035 37.163022 BFGS: 29 12:08:24 -152.580895 40.392526 BFGS: 30 12:08:24 -153.034064 43.414644 BFGS: 31 12:08:25 -153.488489 46.658652 BFGS: 32 12:08:25 -153.941623 49.620689 BFGS: 33 12:08:25 -154.398131 52.725124 BFGS: 34 12:08:25 -154.856951 55.598652 BFGS: 35 12:08:25 -155.322006 58.844424 BFGS: 36 12:08:25 -155.786752 61.823370 BFGS: 37 12:08:25 -156.255537 64.659250 BFGS: 38 12:08:25 -156.730628 67.451976 BFGS: 39 12:08:25 -157.213830 70.103923 BFGS: 40 12:08:26 -157.707225 72.794230 BFGS: 41 12:08:26 -158.169120 75.808767 BFGS: 42 12:08:26 -158.704008 78.153737 BFGS: 43 12:08:26 -159.220597 80.273291 BFGS: 44 12:08:26 -159.737391 82.319453 BFGS: 45 12:08:26 -160.254533 84.312147 BFGS: 46 12:08:27 -160.772018 86.177061 BFGS: 47 12:08:27 -161.289579 87.993761 BFGS: 48 12:08:27 -161.807613 89.722191 BFGS: 49 12:08:27 -162.326364 91.372275 BFGS: 50 12:08:27 -162.846179 92.942949 BFGS: 51 12:08:27 -163.367385 94.436740 BFGS: 52 12:08:27 -163.890454 95.855867 BFGS: 53 12:08:28 -164.417788 97.199272 BFGS: 54 12:08:28 -164.948986 98.476674 BFGS: 55 12:08:28 -165.482771 99.685531 BFGS: 56 12:08:28 -166.021961 100.813631 BFGS: 57 12:08:28 -166.565157 101.898548 BFGS: 58 12:08:28 -167.113065 102.907029 BFGS: 59 12:08:28 -167.664890 103.974362 BFGS: 60 12:08:28 -168.222006 104.843104 BFGS: 61 12:08:29 -168.784659 105.750719 BFGS: 62 12:08:29 -169.349752 106.626850 BFGS: 63 12:08:29 -169.917141 107.477697 BFGS: 64 12:08:29 -170.486651 109.413961 BFGS: 65 12:08:29 -171.058405 112.573443 BFGS: 66 12:08:29 -171.633188 115.774613 BFGS: 67 12:08:29 -172.209314 119.010798 BFGS: 68 12:08:30 -172.786472 122.283358 BFGS: 69 12:08:30 -173.364626 125.588832 BFGS: 70 12:08:30 -173.943921 128.923305 BFGS: 71 12:08:30 -174.523262 132.286812 BFGS: 72 12:08:30 -175.102300 135.693626 BFGS: 73 12:08:30 -175.680295 139.104841 BFGS: 74 12:08:30 -176.258126 142.562792 BFGS: 75 12:08:30 -176.835092 145.944257 BFGS: 76 12:08:31 -177.412569 149.486323 BFGS: 77 12:08:31 -177.986840 152.945467 BFGS: 78 12:08:31 -178.557980 156.445434 BFGS: 79 12:08:31 -179.125082 159.937699 BFGS: 80 12:08:31 -179.687702 164.070299 BFGS: 81 12:08:31 -180.244298 169.294128 BFGS: 82 12:08:31 -180.794201 174.529921 BFGS: 83 12:08:31 -181.329300 179.442775 BFGS: 84 12:08:32 -181.867966 185.377518 BFGS: 85 12:08:32 -182.392190 190.209965 BFGS: 86 12:08:32 -182.907584 195.120242 BFGS: 87 12:08:32 -183.413286 199.920837 BFGS: 88 12:08:32 -183.910208 204.613936 BFGS: 89 12:08:32 -184.398258 209.194451 BFGS: 90 12:08:32 -184.878177 213.636940 BFGS: 91 12:08:32 -185.351499 217.995163 BFGS: 92 12:08:33 -185.817035 222.158427 BFGS: 93 12:08:33 -186.276790 226.227980 BFGS: 94 12:08:33 -186.729657 230.119150 BFGS: 95 12:08:33 -187.177119 233.862316 BFGS: 96 12:08:33 -187.619697 237.434322 BFGS: 97 12:08:33 -188.058213 240.833738 BFGS: 98 12:08:33 -188.493190 244.058321 BFGS: 99 12:08:34 -188.925259 247.106042 BFGS: 100 12:08:34 -189.354900 249.964807 BFGS: 101 12:08:34 -189.782973 252.672500 BFGS: 102 12:08:34 -190.210914 255.139775 BFGS: 103 12:08:34 -190.637897 257.457869 BFGS: 104 12:08:34 -191.064462 259.519792 BFGS: 105 12:08:34 -191.492106 261.436679 BFGS: 106 12:08:34 -191.921219 263.117396 BFGS: 107 12:08:35 -192.352785 264.593136 BFGS: 108 12:08:35 -192.786501 265.947688 BFGS: 109 12:08:35 -193.223401 266.980865 BFGS: 110 12:08:35 -193.663847 267.782813 BFGS: 111 12:08:35 -194.107948 268.466997 BFGS: 112 12:08:35 -194.556276 268.867106 BFGS: 113 12:08:35 -195.009598 269.072753 BFGS: 114 12:08:35 -195.468024 269.039167 BFGS: 115 12:08:36 -195.931938 268.790115 BFGS: 116 12:08:36 -196.401704 268.313939 BFGS: 117 12:08:36 -196.876932 267.719557 BFGS: 118 12:08:36 -197.357691 266.759828 BFGS: 119 12:08:36 -197.844397 265.635797 BFGS: 120 12:08:36 -198.337436 264.293132 BFGS: 121 12:08:36 -198.836920 262.729151 BFGS: 122 12:08:37 -199.342940 260.891856 BFGS: 123 12:08:37 -199.854669 258.803556 BFGS: 124 12:08:37 -200.373816 256.639389 BFGS: 125 12:08:37 -200.897665 254.213275 BFGS: 126 12:08:37 -201.427914 251.608381 BFGS: 127 12:08:37 -201.964074 248.763829 BFGS: 128 12:08:37 -202.506112 245.716508 BFGS: 129 12:08:38 -203.053671 242.446839 BFGS: 130 12:08:38 -203.606522 238.967168 BFGS: 131 12:08:38 -204.165001 235.271308 BFGS: 132 12:08:38 -204.725749 231.324952 BFGS: 133 12:08:38 -205.291377 227.260172 BFGS: 134 12:08:38 -205.860591 222.924348 BFGS: 135 12:08:38 -206.433358 218.398365 BFGS: 136 12:08:39 -207.008912 213.638562 BFGS: 137 12:08:39 -207.587188 208.649529 BFGS: 138 12:08:39 -208.165533 203.372045 BFGS: 139 12:08:39 -208.746093 198.010219 BFGS: 140 12:08:39 -209.326390 192.407857 BFGS: 141 12:08:39 -209.906490 186.521967 BFGS: 142 12:08:39 -210.484849 180.420692 BFGS: 143 12:08:40 -211.060473 174.051707 BFGS: 144 12:08:40 -211.634304 167.450193 BFGS: 145 12:08:40 -212.205146 160.545535 BFGS: 146 12:08:40 -212.772331 153.336949 BFGS: 147 12:08:40 -213.335082 145.791751 BFGS: 148 12:08:40 -213.893481 137.852523 BFGS: 149 12:08:40 -214.444970 129.476440 BFGS: 150 12:08:41 -214.991704 120.587322 BFGS: 151 12:08:41 -215.533004 111.099499 BFGS: 152 12:08:41 -216.071123 100.881548 BFGS: 153 12:08:41 -216.612978 89.503229 BFGS: 154 12:08:42 -217.171266 76.056659 BFGS: 155 12:08:42 -217.780107 58.607787 BFGS: 156 12:08:42 -218.397626 38.365902 BFGS: 157 12:08:42 -219.081476 22.993491 BFGS: 158 12:08:42 -219.603446 15.819602 BFGS: 159 12:08:43 -220.125888 12.333507 BFGS: 160 12:08:43 -220.721225 12.782559 BFGS: 161 12:08:43 -221.445884 12.773246 BFGS: 162 12:08:43 -222.348086 13.658982 BFGS: 163 12:08:43 -223.511874 15.032397 BFGS: 164 12:08:44 -225.036619 20.751157 BFGS: 165 12:08:44 -227.110727 27.435055 BFGS: 166 12:08:44 -230.006095 33.907067 BFGS: 167 12:08:44 -233.972436 39.833252 BFGS: 168 12:08:44 -238.271032 44.582979 BFGS: 169 12:08:45 -239.853382 46.761176 BFGS: 170 12:08:45 -240.663395 45.899270 BFGS: 171 12:08:45 -241.433750 44.946936 BFGS: 172 12:08:45 -242.172495 43.946554 BFGS: 173 12:08:46 -242.899282 42.853717 BFGS: 174 12:08:46 -243.616746 41.677290 BFGS: 175 12:08:46 -244.330694 40.397582 BFGS: 176 12:08:46 -245.042712 38.981113 BFGS: 177 12:08:47 -245.754642 37.480982 BFGS: 178 12:08:47 -246.465563 35.865765 BFGS: 179 12:08:47 -247.176546 34.125141 BFGS: 180 12:08:47 -247.887243 32.253545 BFGS: 181 12:08:47 -248.597697 30.259496 BFGS: 182 12:08:47 -249.307643 28.138164 BFGS: 183 12:08:48 -250.017003 25.889821 BFGS: 184 12:08:48 -250.725480 23.518523 BFGS: 185 12:08:48 -251.432899 21.519443 BFGS: 186 12:08:48 -252.139039 21.749502 BFGS: 187 12:08:49 -252.844455 21.922896 BFGS: 188 12:08:49 -253.547071 22.162734 BFGS: 189 12:08:49 -254.248313 22.365069 BFGS: 190 12:08:49 -254.947835 22.568298 BFGS: 191 12:08:49 -255.645449 22.710017 BFGS: 192 12:08:49 -256.339809 22.871970 BFGS: 193 12:08:50 -257.031777 22.957991 BFGS: 194 12:08:50 -257.720002 23.013767 BFGS: 195 12:08:50 -258.404274 22.990960 BFGS: 196 12:08:50 -259.083275 22.902698 BFGS: 197 12:08:50 -259.756002 22.719212 BFGS: 198 12:08:50 -260.421172 22.439880 BFGS: 199 12:08:50 -261.077086 22.292602 BFGS: 200 12:08:51 -261.719612 25.350940 BFGS: 201 12:08:51 -262.349570 28.900118 BFGS: 202 12:08:51 -262.961136 32.441828 BFGS: 203 12:08:51 -263.553166 36.063062 BFGS: 204 12:08:51 -264.120997 39.814704 BFGS: 205 12:08:51 -264.662107 43.695755 BFGS: 206 12:08:51 -265.172388 47.728010 BFGS: 207 12:08:51 -265.648179 51.946983 BFGS: 208 12:08:51 -266.085729 56.388510 BFGS: 209 12:08:51 -266.482185 61.120214 BFGS: 210 12:08:52 -266.833107 66.181419 BFGS: 211 12:08:52 -267.135982 71.617133 BFGS: 212 12:08:52 -267.389883 77.553111 BFGS: 213 12:08:52 -267.595423 84.129493 BFGS: 214 12:08:52 -267.766746 92.161548 BFGS: 215 12:08:53 -267.899426 95.657363 BFGS: 216 12:08:53 -268.162287 99.073642 BFGS: 217 12:08:53 -268.305113 92.463476 BFGS: 218 12:08:53 -268.375612 87.859204 BFGS: 219 12:08:53 -268.400987 82.563457 BFGS: 220 12:08:53 -268.409008 80.725837 BFGS: 221 12:08:53 -268.416714 77.707071 BFGS: 222 12:08:53 -268.419203 76.972504 BFGS: 223 12:08:53 -268.426072 75.772474 BFGS: 224 12:08:53 -268.436447 74.937327 BFGS: 225 12:08:54 -268.467245 73.696393 BFGS: 226 12:08:54 -268.543634 72.150544 BFGS: 227 12:08:54 -268.757187 70.080838 BFGS: 228 12:08:54 -269.151306 68.676853 BFGS: 229 12:08:54 -269.644481 68.270773 BFGS: 230 12:08:54 -270.212695 68.468059 BFGS: 231 12:08:54 -270.831612 69.015228 BFGS: 232 12:08:54 -271.484194 69.786520 BFGS: 233 12:08:54 -272.137176 70.595452 BFGS: 234 12:08:54 -272.814437 71.216269 BFGS: 235 12:08:54 -273.504496 71.726600 BFGS: 236 12:08:54 -274.207187 72.112255 BFGS: 237 12:08:55 -274.922581 72.346464 BFGS: 238 12:08:55 -275.652256 72.441760 BFGS: 239 12:08:55 -276.392821 74.276130 BFGS: 240 12:08:55 -277.140481 79.657517 BFGS: 241 12:08:55 -277.906033 85.248663 BFGS: 242 12:08:55 -278.690510 91.136315 BFGS: 243 12:08:55 -279.489002 97.291342 BFGS: 244 12:08:55 -280.298060 103.633265 BFGS: 245 12:08:55 -281.115604 110.313957 BFGS: 246 12:08:55 -281.955243 117.408375 BFGS: 247 12:08:55 -282.793094 124.661117 BFGS: 248 12:08:55 -283.649392 132.303924 BFGS: 249 12:08:56 -284.387340 138.244807 BFGS: 250 12:08:56 -284.724184 131.869743 BFGS: 251 12:08:56 -285.819399 119.300907 BFGS: 252 12:08:56 -286.831634 106.530112 BFGS: 253 12:08:57 -289.149094 84.067732 BFGS: 254 12:08:57 -292.695687 54.975219 BFGS: 255 12:08:57 -297.628499 41.575794 BFGS: 256 12:08:57 -300.496458 22.643702 BFGS: 257 12:08:57 -301.219769 10.901255 BFGS: 258 12:08:57 -301.402293 5.159742 BFGS: 259 12:08:58 -301.418611 3.786576 BFGS: 260 12:08:58 -301.428663 1.018034 BFGS: 261 12:08:58 -301.430680 0.643196 BFGS: 262 12:08:58 -301.431261 0.091735 BFGS: 263 12:08:58 -301.431271 0.004028 BFGS: 264 12:08:58 -301.431271 0.000255 BFGS: 265 12:08:59 -301.431271 0.000041 BFGS: 266 12:08:59 -301.431271 0.000002 BFGS: 267 12:08:59 -301.431271 0.000000 BFGS: 268 12:08:59 -301.431271 0.000000 Minimization converged after 268 steps. Maximum force component: 6.72890799211044e-09 eV/Angstrom Maximum stress component: 5.316776087708691e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 3.67395360e-31 2.54468452e-01] [6.53311548e-32 6.01192407e-31 7.45531548e-01] [3.12000651e-32 5.00000000e-01 3.77243987e-01] [5.00000000e-01 0.00000000e+00 6.22756013e-01] [1.93133722e-34 5.00000000e-01 8.68480644e-01] [5.00000000e-01 0.00000000e+00 1.31519356e-01]] cellpar = Cell([[1.4761805161820745, 8.682084395786548e-36, -8.702290975114328e-32], [-1.998148493825127e-34, 1.4761805161820818, -1.4182721567213894e-16], [-6.945714388678707e-39, -1.1106896114349636e-15, 10.363073505627078]]) forces = [[-6.89614288e-65 5.09469230e-31 -4.89483513e-47] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.50996252e-48 -7.21188381e-25 6.72890799e-09] [ 4.50996252e-48 7.21188599e-25 -6.72890799e-09] [ 1.45562637e-31 2.79681220e-25 -2.60951126e-09] [-1.74899077e-48 -2.79681220e-25 2.60951126e-09] [-1.75583957e-48 -2.80776195e-25 2.61972974e-09] [ 1.75583957e-48 2.80776486e-25 -2.61972974e-09]] stress = [ 6.33143278e-11 6.33143278e-11 5.31677609e-10 -3.34272639e-25 -1.03134123e-31 6.89323514e-47] energy per atom = -37.678908920077866 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0