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 09:31:52 -134.050138 14.7061 BFGS: 1 09:31:52 -136.415434 14.0363 BFGS: 2 09:31:52 -138.463193 12.9714 BFGS: 3 09:31:52 -140.295925 11.8299 BFGS: 4 09:31:52 -141.886890 10.4189 BFGS: 5 09:31:52 -143.245997 9.0020 BFGS: 6 09:31:52 -144.341854 7.2777 BFGS: 7 09:31:52 -145.158685 5.6140 BFGS: 8 09:31:52 -145.691636 3.7250 BFGS: 9 09:31:52 -145.982501 1.9913 BFGS: 10 09:31:52 -146.131738 2.4714 BFGS: 11 09:31:52 -146.268491 4.1280 BFGS: 12 09:31:52 -146.429071 5.6291 BFGS: 13 09:31:52 -146.580657 7.2194 BFGS: 14 09:31:52 -146.746117 8.8057 BFGS: 15 09:31:52 -146.657371 14.0959 BFGS: 16 09:31:52 -146.984183 12.4675 BFGS: 17 09:31:53 -147.137127 13.8959 BFGS: 18 09:31:53 -147.621214 13.7355 BFGS: 19 09:31:53 -148.061053 13.6810 BFGS: 20 09:31:53 -148.503777 13.6691 BFGS: 21 09:31:53 -148.952198 14.9747 BFGS: 22 09:31:53 -149.403667 18.1219 BFGS: 23 09:31:53 -149.856494 21.2830 BFGS: 24 09:31:53 -150.310021 24.4569 BFGS: 25 09:31:53 -150.763883 27.6457 BFGS: 26 09:31:53 -151.217766 30.8327 BFGS: 27 09:31:53 -151.671630 34.0259 BFGS: 28 09:31:54 -152.126035 37.1630 BFGS: 29 09:31:54 -152.580895 40.3925 BFGS: 30 09:31:54 -153.034064 43.4146 BFGS: 31 09:31:54 -153.488489 46.6587 BFGS: 32 09:31:54 -153.941623 49.6207 BFGS: 33 09:31:54 -154.398131 52.7251 BFGS: 34 09:31:54 -154.856951 55.5987 BFGS: 35 09:31:54 -155.322006 58.8444 BFGS: 36 09:31:54 -155.786752 61.8234 BFGS: 37 09:31:54 -156.255537 64.6592 BFGS: 38 09:31:55 -156.730628 67.4520 BFGS: 39 09:31:55 -157.213830 70.1039 BFGS: 40 09:31:55 -157.707225 72.7942 BFGS: 41 09:31:55 -158.169120 75.8088 BFGS: 42 09:31:55 -158.704008 78.1537 BFGS: 43 09:31:55 -159.220597 80.2733 BFGS: 44 09:31:55 -159.737391 82.3195 BFGS: 45 09:31:55 -160.254533 84.3121 BFGS: 46 09:31:56 -160.772018 86.1771 BFGS: 47 09:31:56 -161.289579 87.9938 BFGS: 48 09:31:56 -161.807613 89.7222 BFGS: 49 09:31:56 -162.326364 91.3723 BFGS: 50 09:31:56 -162.846179 92.9429 BFGS: 51 09:31:56 -163.367385 94.4367 BFGS: 52 09:31:56 -163.890454 95.8559 BFGS: 53 09:31:56 -164.417788 97.1993 BFGS: 54 09:31:57 -164.948986 98.4767 BFGS: 55 09:31:57 -165.482771 99.6855 BFGS: 56 09:31:57 -166.021961 100.8136 BFGS: 57 09:31:57 -166.565157 101.8985 BFGS: 58 09:31:57 -167.113065 102.9070 BFGS: 59 09:31:57 -167.664890 103.9744 BFGS: 60 09:31:57 -168.222006 104.8431 BFGS: 61 09:31:57 -168.784659 105.7507 BFGS: 62 09:31:57 -169.349752 106.6268 BFGS: 63 09:31:57 -169.917141 107.4777 BFGS: 64 09:31:57 -170.486651 109.4140 BFGS: 65 09:31:57 -171.058405 112.5734 BFGS: 66 09:31:58 -171.633188 115.7746 BFGS: 67 09:31:58 -172.209314 119.0108 BFGS: 68 09:31:58 -172.786472 122.2834 BFGS: 69 09:31:58 -173.364626 125.5888 BFGS: 70 09:31:58 -173.943921 128.9233 BFGS: 71 09:31:58 -174.523262 132.2868 BFGS: 72 09:31:58 -175.102300 135.6936 BFGS: 73 09:31:58 -175.680295 139.1048 BFGS: 74 09:31:58 -176.258126 142.5628 BFGS: 75 09:31:59 -176.835092 145.9443 BFGS: 76 09:31:59 -177.412569 149.4863 BFGS: 77 09:31:59 -177.986840 152.9455 BFGS: 78 09:31:59 -178.557980 156.4454 BFGS: 79 09:31:59 -179.125082 159.9377 BFGS: 80 09:31:59 -179.687702 164.0703 BFGS: 81 09:31:59 -180.244298 169.2941 BFGS: 82 09:31:59 -180.794201 174.5299 BFGS: 83 09:31:59 -181.329300 179.4428 BFGS: 84 09:32:00 -181.867966 185.3775 BFGS: 85 09:32:00 -182.392190 190.2100 BFGS: 86 09:32:00 -182.907584 195.1202 BFGS: 87 09:32:00 -183.413286 199.9208 BFGS: 88 09:32:00 -183.910208 204.6139 BFGS: 89 09:32:00 -184.398258 209.1945 BFGS: 90 09:32:00 -184.878177 213.6369 BFGS: 91 09:32:00 -185.351499 217.9952 BFGS: 92 09:32:00 -185.817035 222.1584 BFGS: 93 09:32:00 -186.276790 226.2280 BFGS: 94 09:32:00 -186.729657 230.1192 BFGS: 95 09:32:00 -187.177119 233.8623 BFGS: 96 09:32:00 -187.619697 237.4343 BFGS: 97 09:32:00 -188.058213 240.8337 BFGS: 98 09:32:00 -188.493190 244.0583 BFGS: 99 09:32:00 -188.925259 247.1060 BFGS: 100 09:32:00 -189.354900 249.9648 BFGS: 101 09:32:00 -189.782973 252.6725 BFGS: 102 09:32:00 -190.210914 255.1398 BFGS: 103 09:32:00 -190.637897 257.4579 BFGS: 104 09:32:00 -191.064462 259.5198 BFGS: 105 09:32:01 -191.492106 261.4367 BFGS: 106 09:32:01 -191.921219 263.1174 BFGS: 107 09:32:01 -192.352785 264.5931 BFGS: 108 09:32:01 -192.786501 265.9477 BFGS: 109 09:32:01 -193.223401 266.9809 BFGS: 110 09:32:01 -193.663847 267.7828 BFGS: 111 09:32:01 -194.107948 268.4670 BFGS: 112 09:32:01 -194.556276 268.8671 BFGS: 113 09:32:01 -195.009598 269.0728 BFGS: 114 09:32:01 -195.468024 269.0392 BFGS: 115 09:32:01 -195.931938 268.7901 BFGS: 116 09:32:01 -196.401704 268.3139 BFGS: 117 09:32:01 -196.876932 267.7196 BFGS: 118 09:32:01 -197.357691 266.7598 BFGS: 119 09:32:01 -197.844397 265.6358 BFGS: 120 09:32:01 -198.337436 264.2931 BFGS: 121 09:32:01 -198.836920 262.7292 BFGS: 122 09:32:01 -199.342940 260.8919 BFGS: 123 09:32:01 -199.854669 258.8036 BFGS: 124 09:32:01 -200.373816 256.6394 BFGS: 125 09:32:01 -200.897665 254.2133 BFGS: 126 09:32:01 -201.427914 251.6084 BFGS: 127 09:32:02 -201.964074 248.7638 BFGS: 128 09:32:02 -202.506112 245.7165 BFGS: 129 09:32:02 -203.053671 242.4468 BFGS: 130 09:32:02 -203.606522 238.9672 BFGS: 131 09:32:02 -204.165001 235.2713 BFGS: 132 09:32:02 -204.725749 231.3250 BFGS: 133 09:32:02 -205.291377 227.2602 BFGS: 134 09:32:02 -205.860591 222.9243 BFGS: 135 09:32:02 -206.433358 218.3984 BFGS: 136 09:32:02 -207.008912 213.6386 BFGS: 137 09:32:02 -207.587188 208.6495 BFGS: 138 09:32:02 -208.165533 203.3720 BFGS: 139 09:32:02 -208.746093 198.0102 BFGS: 140 09:32:02 -209.326390 192.4079 BFGS: 141 09:32:02 -209.906490 186.5220 BFGS: 142 09:32:02 -210.484849 180.4207 BFGS: 143 09:32:02 -211.060473 174.0517 BFGS: 144 09:32:02 -211.634304 167.4502 BFGS: 145 09:32:02 -212.205146 160.5455 BFGS: 146 09:32:02 -212.772331 153.3369 BFGS: 147 09:32:02 -213.335082 145.7918 BFGS: 148 09:32:03 -213.893481 137.8525 BFGS: 149 09:32:03 -214.444970 129.4764 BFGS: 150 09:32:03 -214.991704 120.5873 BFGS: 151 09:32:03 -215.533004 111.0995 BFGS: 152 09:32:03 -216.071123 100.8815 BFGS: 153 09:32:03 -216.612978 89.5032 BFGS: 154 09:32:03 -217.171266 76.0567 BFGS: 155 09:32:03 -217.780107 58.6078 BFGS: 156 09:32:03 -218.397626 38.3659 BFGS: 157 09:32:03 -219.081476 22.9935 BFGS: 158 09:32:03 -219.603446 15.8196 BFGS: 159 09:32:03 -220.125888 12.3335 BFGS: 160 09:32:03 -220.721225 12.7826 BFGS: 161 09:32:03 -221.445884 12.7732 BFGS: 162 09:32:03 -222.348086 13.6590 BFGS: 163 09:32:03 -223.511874 15.0324 BFGS: 164 09:32:03 -225.036619 20.7512 BFGS: 165 09:32:03 -227.110727 27.4351 BFGS: 166 09:32:03 -230.006095 33.9071 BFGS: 167 09:32:03 -233.972436 39.8333 BFGS: 168 09:32:03 -238.271032 44.5830 BFGS: 169 09:32:04 -239.853382 46.7612 BFGS: 170 09:32:04 -240.663395 45.8993 BFGS: 171 09:32:04 -241.433750 44.9469 BFGS: 172 09:32:04 -242.172495 43.9466 BFGS: 173 09:32:04 -242.899282 42.8537 BFGS: 174 09:32:04 -243.616746 41.6773 BFGS: 175 09:32:04 -244.330694 40.3976 BFGS: 176 09:32:04 -245.042712 38.9811 BFGS: 177 09:32:04 -245.754642 37.4810 BFGS: 178 09:32:04 -246.465563 35.8658 BFGS: 179 09:32:04 -247.176546 34.1251 BFGS: 180 09:32:04 -247.887243 32.2535 BFGS: 181 09:32:04 -248.597697 30.2595 BFGS: 182 09:32:04 -249.307643 28.1382 BFGS: 183 09:32:04 -250.017003 25.8898 BFGS: 184 09:32:04 -250.725480 23.5185 BFGS: 185 09:32:04 -251.432899 21.5194 BFGS: 186 09:32:04 -252.139039 21.7495 BFGS: 187 09:32:04 -252.844455 21.9229 BFGS: 188 09:32:04 -253.547071 22.1627 BFGS: 189 09:32:05 -254.248313 22.3651 BFGS: 190 09:32:05 -254.947835 22.5683 BFGS: 191 09:32:05 -255.645449 22.7100 BFGS: 192 09:32:05 -256.339809 22.8720 BFGS: 193 09:32:05 -257.031777 22.9580 BFGS: 194 09:32:05 -257.720002 23.0138 BFGS: 195 09:32:05 -258.404274 22.9910 BFGS: 196 09:32:05 -259.083275 22.9027 BFGS: 197 09:32:05 -259.756002 22.7192 BFGS: 198 09:32:05 -260.421172 22.4399 BFGS: 199 09:32:05 -261.077086 22.2926 BFGS: 200 09:32:05 -261.719612 25.3509 BFGS: 201 09:32:05 -262.349570 28.9001 BFGS: 202 09:32:05 -262.961136 32.4418 BFGS: 203 09:32:05 -263.553166 36.0631 BFGS: 204 09:32:05 -264.120997 39.8147 BFGS: 205 09:32:06 -264.662107 43.6958 BFGS: 206 09:32:06 -265.172388 47.7280 BFGS: 207 09:32:06 -265.648179 51.9470 BFGS: 208 09:32:06 -266.085729 56.3885 BFGS: 209 09:32:06 -266.482185 61.1202 BFGS: 210 09:32:06 -266.833107 66.1814 BFGS: 211 09:32:06 -267.135982 71.6171 BFGS: 212 09:32:06 -267.389883 77.5531 BFGS: 213 09:32:06 -267.595423 84.1295 BFGS: 214 09:32:06 -267.766746 92.1615 BFGS: 215 09:32:06 -267.899426 95.6574 BFGS: 216 09:32:06 -268.162287 99.0736 BFGS: 217 09:32:06 -268.305113 92.4635 BFGS: 218 09:32:06 -268.375612 87.8592 BFGS: 219 09:32:06 -268.400987 82.5635 BFGS: 220 09:32:06 -268.409008 80.7258 BFGS: 221 09:32:07 -268.416714 77.7071 BFGS: 222 09:32:07 -268.419203 76.9725 BFGS: 223 09:32:07 -268.426072 75.7725 BFGS: 224 09:32:07 -268.436447 74.9373 BFGS: 225 09:32:07 -268.467245 73.6964 BFGS: 226 09:32:07 -268.543634 72.1505 BFGS: 227 09:32:07 -268.757187 70.0808 BFGS: 228 09:32:07 -269.151306 68.6769 BFGS: 229 09:32:07 -269.644481 68.2708 BFGS: 230 09:32:07 -270.212695 68.4681 BFGS: 231 09:32:07 -270.831612 69.0152 BFGS: 232 09:32:07 -271.484194 69.7865 BFGS: 233 09:32:07 -272.137176 70.5955 BFGS: 234 09:32:07 -272.814437 71.2163 BFGS: 235 09:32:07 -273.504496 71.7266 BFGS: 236 09:32:07 -274.207187 72.1123 BFGS: 237 09:32:08 -274.922581 72.3465 BFGS: 238 09:32:08 -275.652256 72.4418 BFGS: 239 09:32:08 -276.392821 74.2761 BFGS: 240 09:32:08 -277.140481 79.6575 BFGS: 241 09:32:08 -277.906033 85.2487 BFGS: 242 09:32:08 -278.690510 91.1363 BFGS: 243 09:32:08 -279.489002 97.2913 BFGS: 244 09:32:08 -280.298060 103.6333 BFGS: 245 09:32:08 -281.115604 110.3140 BFGS: 246 09:32:08 -281.955243 117.4084 BFGS: 247 09:32:08 -282.793094 124.6611 BFGS: 248 09:32:08 -283.649392 132.3039 BFGS: 249 09:32:08 -284.387340 138.2448 BFGS: 250 09:32:08 -284.724184 131.8697 BFGS: 251 09:32:08 -285.819399 119.3009 BFGS: 252 09:32:08 -286.831634 106.5301 BFGS: 253 09:32:09 -289.149094 84.0677 BFGS: 254 09:32:09 -292.695687 54.9752 BFGS: 255 09:32:09 -297.628499 41.5758 BFGS: 256 09:32:09 -300.496458 22.6437 BFGS: 257 09:32:09 -301.219769 10.9013 BFGS: 258 09:32:09 -301.402293 5.1597 BFGS: 259 09:32:09 -301.418611 3.7866 BFGS: 260 09:32:09 -301.428663 1.0180 BFGS: 261 09:32:09 -301.430680 0.6432 BFGS: 262 09:32:09 -301.431261 0.0917 BFGS: 263 09:32:09 -301.431271 0.0040 BFGS: 264 09:32:09 -301.431271 0.0003 BFGS: 265 09:32:09 -301.431271 0.0000 BFGS: 266 09:32:09 -301.431271 0.0000 BFGS: 267 09:32:09 -301.431271 0.0000 BFGS: 268 09:32:09 -301.431271 0.0000 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