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 18:00:25 -134.050138 14.706108 BFGS: 1 18:00:25 -136.415434 14.036279 BFGS: 2 18:00:26 -138.463193 12.971384 BFGS: 3 18:00:27 -140.295925 11.829891 BFGS: 4 18:00:27 -141.886890 10.418867 BFGS: 5 18:00:28 -143.245997 9.001992 BFGS: 6 18:00:29 -144.341854 7.277743 BFGS: 7 18:00:29 -145.158685 5.613979 BFGS: 8 18:00:30 -145.691636 3.725004 BFGS: 9 18:00:31 -145.982501 1.991316 BFGS: 10 18:00:31 -146.131738 2.471373 BFGS: 11 18:00:32 -146.268491 4.127989 BFGS: 12 18:00:33 -146.429071 5.629130 BFGS: 13 18:00:34 -146.580657 7.219358 BFGS: 14 18:00:34 -146.746117 8.805732 BFGS: 15 18:00:35 -146.657371 14.095943 BFGS: 16 18:00:36 -146.984183 12.467503 BFGS: 17 18:00:36 -147.137127 13.895859 BFGS: 18 18:00:37 -147.621214 13.735483 BFGS: 19 18:00:37 -148.061053 13.681048 BFGS: 20 18:00:38 -148.503777 13.669054 BFGS: 21 18:00:38 -148.952198 14.974667 BFGS: 22 18:00:39 -149.403667 18.121866 BFGS: 23 18:00:39 -149.856494 21.283029 BFGS: 24 18:00:40 -150.310021 24.456867 BFGS: 25 18:00:41 -150.763883 27.645667 BFGS: 26 18:00:42 -151.217766 30.832693 BFGS: 27 18:00:42 -151.671630 34.025908 BFGS: 28 18:00:43 -152.126035 37.163022 BFGS: 29 18:00:43 -152.580895 40.392526 BFGS: 30 18:00:44 -153.034064 43.414645 BFGS: 31 18:00:44 -153.488489 46.658652 BFGS: 32 18:00:45 -153.941623 49.620689 BFGS: 33 18:00:45 -154.398131 52.725124 BFGS: 34 18:00:46 -154.856951 55.598652 BFGS: 35 18:00:47 -155.322006 58.844424 BFGS: 36 18:00:47 -155.786752 61.823370 BFGS: 37 18:00:48 -156.255537 64.659250 BFGS: 38 18:00:48 -156.730628 67.451976 BFGS: 39 18:00:48 -157.213830 70.103923 BFGS: 40 18:00:49 -157.707225 72.794230 BFGS: 41 18:00:49 -158.169120 75.808767 BFGS: 42 18:00:50 -158.704008 78.153737 BFGS: 43 18:00:50 -159.220597 80.273291 BFGS: 44 18:00:51 -159.737391 82.319453 BFGS: 45 18:00:51 -160.254534 84.312147 BFGS: 46 18:00:52 -160.772019 86.177059 BFGS: 47 18:00:52 -161.289580 87.993757 BFGS: 48 18:00:53 -161.807616 89.722183 BFGS: 49 18:00:53 -162.326368 91.372262 BFGS: 50 18:00:54 -162.846184 92.942930 BFGS: 51 18:00:55 -163.367393 94.436715 BFGS: 52 18:00:55 -163.890464 95.855834 BFGS: 53 18:00:56 -164.417800 97.199230 BFGS: 54 18:00:56 -164.949002 98.476620 BFGS: 55 18:00:57 -165.482790 99.685466 BFGS: 56 18:00:58 -166.021984 100.813553 BFGS: 57 18:00:58 -166.565184 101.898454 BFGS: 58 18:00:59 -167.113097 102.906919 BFGS: 59 18:01:00 -167.664927 103.974235 BFGS: 60 18:01:00 -168.222048 104.842958 BFGS: 61 18:01:01 -168.784707 105.750552 BFGS: 62 18:01:02 -169.349807 106.626660 BFGS: 63 18:01:03 -169.917203 107.477482 BFGS: 64 18:01:03 -170.486720 109.413451 BFGS: 65 18:01:04 -171.058483 112.572883 BFGS: 66 18:01:05 -171.633276 115.773999 BFGS: 67 18:01:05 -172.209411 119.010129 BFGS: 68 18:01:06 -172.786579 122.282630 BFGS: 69 18:01:07 -173.364745 125.588042 BFGS: 70 18:01:08 -173.944052 128.922451 BFGS: 71 18:01:08 -174.523406 132.285890 BFGS: 72 18:01:08 -175.102458 135.692633 BFGS: 73 18:01:09 -175.680468 139.103774 BFGS: 74 18:01:10 -176.258314 142.561648 BFGS: 75 18:01:10 -176.835297 145.943035 BFGS: 76 18:01:11 -177.412792 149.485015 BFGS: 77 18:01:11 -177.987081 152.944081 BFGS: 78 18:01:13 -178.558240 156.443954 BFGS: 79 18:01:14 -179.125364 159.936145 BFGS: 80 18:01:15 -179.688005 164.068296 BFGS: 81 18:01:15 -180.244624 169.292066 BFGS: 82 18:01:16 -180.794552 174.527748 BFGS: 83 18:01:17 -181.329853 179.445731 BFGS: 84 18:01:17 -181.868138 185.333207 BFGS: 85 18:01:18 -182.393825 190.312342 BFGS: 86 18:01:18 -182.908438 195.248311 BFGS: 87 18:01:19 -183.412536 200.058713 BFGS: 88 18:01:20 -183.907153 204.755443 BFGS: 89 18:01:20 -184.392348 209.332449 BFGS: 90 18:01:21 -184.868752 213.771683 BFGS: 91 18:01:21 -185.338446 218.120472 BFGS: 92 18:01:21 -185.799758 222.288405 BFGS: 93 18:01:22 -186.253915 226.343633 BFGS: 94 18:01:22 -186.700259 230.230420 BFGS: 95 18:01:23 -187.140188 233.951911 BFGS: 96 18:01:24 -187.574275 237.507319 BFGS: 97 18:01:25 -188.003251 240.890675 BFGS: 98 18:01:25 -188.427626 244.101330 BFGS: 99 18:01:26 -188.848109 247.137771 BFGS: 100 18:01:27 -189.265435 249.990120 BFGS: 101 18:01:27 -189.679510 252.698669 BFGS: 102 18:01:28 -190.092290 255.162098 BFGS: 103 18:01:29 -190.503400 257.477497 BFGS: 104 18:01:29 -190.912920 259.571208 BFGS: 105 18:01:30 -191.321875 261.489443 BFGS: 106 18:01:31 -191.731224 263.184037 BFGS: 107 18:01:32 -192.141617 264.676023 BFGS: 108 18:01:33 -192.553174 266.039022 BFGS: 109 18:01:33 -192.967445 267.109141 BFGS: 110 18:01:34 -193.384239 267.955734 BFGS: 111 18:01:34 -193.803500 268.670091 BFGS: 112 18:01:35 -194.226519 269.116832 BFGS: 113 18:01:35 -194.653637 269.369878 BFGS: 114 18:01:36 -195.085382 269.387890 BFGS: 115 18:01:36 -195.522131 269.194887 BFGS: 116 18:01:36 -195.964423 268.776935 BFGS: 117 18:01:37 -196.411653 268.255811 BFGS: 118 18:01:37 -196.865228 267.333534 BFGS: 119 18:01:38 -197.324421 266.303641 BFGS: 120 18:01:38 -197.790462 265.001718 BFGS: 121 18:01:39 -198.263565 263.511555 BFGS: 122 18:01:40 -198.744505 261.726584 BFGS: 123 18:01:41 -199.232282 259.712732 BFGS: 124 18:01:42 -199.727798 257.586413 BFGS: 125 18:01:42 -200.230472 255.196571 BFGS: 126 18:01:43 -200.741125 252.625587 BFGS: 127 18:01:44 -201.260074 249.794460 BFGS: 128 18:01:44 -201.787322 246.753023 BFGS: 129 18:01:45 -202.323050 243.465237 BFGS: 130 18:01:46 -202.867296 239.950831 BFGS: 131 18:01:46 -203.420996 236.191849 BFGS: 132 18:01:47 -203.981040 232.179825 BFGS: 133 18:01:48 -204.549709 227.977940 BFGS: 134 18:01:49 -205.127293 223.482591 BFGS: 135 18:01:49 -205.713672 218.749642 BFGS: 136 18:01:50 -206.309390 213.691862 BFGS: 137 18:01:51 -206.913477 208.316466 BFGS: 138 18:01:51 -207.526189 202.808586 BFGS: 139 18:01:52 -208.148518 196.931509 BFGS: 140 18:01:53 -208.779323 190.794612 BFGS: 141 18:01:54 -209.419203 184.252928 BFGS: 142 18:01:54 -210.068285 177.468715 BFGS: 143 18:01:55 -210.727131 170.159392 BFGS: 144 18:01:55 -211.397619 162.490543 BFGS: 145 18:01:56 -212.081597 154.258905 BFGS: 146 18:01:56 -212.780491 145.452306 BFGS: 147 18:01:57 -213.498351 136.027059 BFGS: 148 18:01:58 -214.240904 125.663015 BFGS: 149 18:01:58 -215.015157 114.263921 BFGS: 150 18:01:59 -215.840219 101.312408 BFGS: 151 18:01:59 -216.750339 85.845646 BFGS: 152 18:02:00 -217.820029 65.844522 BFGS: 153 18:02:01 -219.436851 30.172155 BFGS: 154 18:02:01 -220.902986 10.600579 BFGS: 155 18:02:02 -221.977921 11.532878 BFGS: 156 18:02:03 -223.224571 16.486492 BFGS: 157 18:02:04 -224.948680 25.246040 BFGS: 158 18:02:04 -227.571870 33.484103 BFGS: 159 18:02:05 -231.665583 40.618117 BFGS: 160 18:02:05 -236.839993 45.971246 BFGS: 161 18:02:06 -239.369040 49.628527 BFGS: 162 18:02:07 -240.320561 48.453448 BFGS: 163 18:02:08 -241.048075 47.631104 BFGS: 164 18:02:08 -241.769842 46.829923 BFGS: 165 18:02:09 -242.495546 46.014336 BFGS: 166 18:02:10 -243.226091 45.169517 BFGS: 167 18:02:11 -243.960844 44.286261 BFGS: 168 18:02:12 -244.698908 43.357496 BFGS: 169 18:02:12 -245.439402 42.377080 BFGS: 170 18:02:13 -246.181524 41.339282 BFGS: 171 18:02:14 -246.924567 40.232288 BFGS: 172 18:02:14 -247.667626 39.063594 BFGS: 173 18:02:15 -248.410447 37.820457 BFGS: 174 18:02:15 -249.152526 36.497455 BFGS: 175 18:02:16 -249.893342 35.049678 BFGS: 176 18:02:17 -250.632496 33.545443 BFGS: 177 18:02:17 -251.369232 31.944786 BFGS: 178 18:02:18 -252.103049 30.242047 BFGS: 179 18:02:18 -252.833411 28.431782 BFGS: 180 18:02:18 -253.559749 26.508769 BFGS: 181 18:02:19 -254.281454 24.468043 BFGS: 182 18:02:20 -254.997869 22.304936 BFGS: 183 18:02:20 -255.708285 20.015108 BFGS: 184 18:02:21 -256.411931 17.594573 BFGS: 185 18:02:22 -257.107972 17.280667 BFGS: 186 18:02:23 -257.795502 17.470451 BFGS: 187 18:02:24 -258.473851 17.656701 BFGS: 188 18:02:24 -259.141532 17.820867 BFGS: 189 18:02:25 -259.798590 17.943026 BFGS: 190 18:02:26 -260.442694 18.034730 BFGS: 191 18:02:26 -261.072781 17.984088 BFGS: 192 18:02:27 -261.685417 18.047841 BFGS: 193 18:02:28 -262.282173 18.040981 BFGS: 194 18:02:29 -262.860548 18.009654 BFGS: 195 18:02:30 -263.418814 18.581814 BFGS: 196 18:02:30 -263.955244 22.843521 BFGS: 197 18:02:31 -264.467576 27.262414 BFGS: 198 18:02:32 -264.954497 31.910308 BFGS: 199 18:02:32 -265.413719 36.722259 BFGS: 200 18:02:33 -265.842242 41.700511 BFGS: 201 18:02:34 -266.237639 46.872148 BFGS: 202 18:02:35 -266.597251 52.245864 BFGS: 203 18:02:36 -266.918206 57.833871 BFGS: 204 18:02:37 -267.199157 63.690232 BFGS: 205 18:02:37 -267.435024 69.782249 BFGS: 206 18:02:38 -267.624015 76.106662 BFGS: 207 18:02:39 -267.763012 82.769544 BFGS: 208 18:02:39 -267.853551 89.883957 BFGS: 209 18:02:40 -267.901643 93.088417 BFGS: 210 18:02:41 -267.990290 95.825225 BFGS: 211 18:02:42 -268.094416 95.119732 BFGS: 212 18:02:43 -268.152631 91.042427 BFGS: 213 18:02:44 -268.173641 87.798984 BFGS: 214 18:02:45 -268.181104 86.469410 BFGS: 215 18:02:46 -268.184197 85.688472 BFGS: 216 18:02:47 -268.185158 85.641511 BFGS: 217 18:02:47 -268.186786 85.823344 BFGS: 218 18:02:48 -268.187936 86.069645 BFGS: 219 18:02:48 -268.192806 87.004923 BFGS: 220 18:02:49 -268.202680 88.396856 BFGS: 221 18:02:50 -268.230177 91.085121 BFGS: 222 18:02:51 -268.299499 95.663569 BFGS: 223 18:02:51 -268.485254 104.051360 BFGS: 224 18:02:52 -268.906350 116.765993 BFGS: 225 18:02:53 -269.423178 127.318667 BFGS: 226 18:02:53 -270.016790 136.747375 BFGS: 227 18:02:54 -270.676742 145.646878 BFGS: 228 18:02:55 -271.379362 154.384867 BFGS: 229 18:02:55 -272.022868 163.700190 BFGS: 230 18:02:56 -282.822792 55.405991 BFGS: 231 18:02:56 -286.301757 53.781669 BFGS: 232 18:02:57 -289.656518 48.662532 BFGS: 233 18:02:58 -292.639030 39.943949 BFGS: 234 18:02:58 -294.979481 25.835911 BFGS: 235 18:02:59 -296.436157 18.396841 BFGS: 236 18:02:59 -297.221193 14.667446 BFGS: 237 18:03:00 -297.622897 15.984718 BFGS: 238 18:03:01 -297.759726 16.660836 BFGS: 239 18:03:01 -298.117325 21.249568 BFGS: 240 18:03:02 -298.804248 24.715147 BFGS: 241 18:03:03 -299.402949 26.078826 BFGS: 242 18:03:03 -299.948275 25.232852 BFGS: 243 18:03:04 -300.442484 22.866079 BFGS: 244 18:03:05 -300.874530 18.896676 BFGS: 245 18:03:06 -301.213909 13.079585 BFGS: 246 18:03:06 -301.409086 4.952915 BFGS: 247 18:03:07 -301.430723 0.243448 BFGS: 248 18:03:08 -301.431213 0.093992 BFGS: 249 18:03:10 -301.431271 0.011248 BFGS: 250 18:03:10 -301.431271 0.003743 BFGS: 251 18:03:11 -301.431271 0.000959 BFGS: 252 18:03:13 -301.431271 0.000134 BFGS: 253 18:03:14 -301.431271 0.000009 BFGS: 254 18:03:14 -301.431271 0.000001 BFGS: 255 18:03:15 -301.431271 0.000000 BFGS: 256 18:03:16 -301.431271 0.000000 Minimization converged after 256 steps. Maximum force component: 6.3649993392242404e-09 eV/Angstrom Maximum stress component: 3.0259757763987845e-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] [7.70672904e-33 0.00000000e+00 2.54468452e-01] [2.40741243e-32 1.06878650e-30 7.45531548e-01] [4.31468493e-32 5.00000000e-01 3.77243987e-01] [5.00000000e-01 1.06878650e-30 6.22756013e-01] [1.44275475e-33 5.00000000e-01 8.68480644e-01] [5.00000000e-01 6.67991564e-32 1.31519356e-01]] cellpar = Cell([[1.4761805161828028, 1.8428928141062678e-34, 2.7204142344792015e-30], [-2.0958082696731323e-34, 1.4761805161828072, 3.097321669351817e-16], [3.989311881560707e-37, 3.3206395015556293e-15, 10.363073505597876]]) forces = [[ 1.65330121e-64 -1.16450110e-30 -2.44335598e-46] [-1.65330121e-64 1.16450110e-30 2.44335598e-46] [ 1.95113778e-46 1.62409593e-24 5.06848921e-09] [ 5.82250549e-31 -1.62409593e-24 -5.06848921e-09] [-2.45023520e-46 -2.03953665e-24 -6.36499934e-09] [-5.82250549e-31 2.03953665e-24 6.36499934e-09] [ 1.41886668e-46 1.18104196e-24 3.68580350e-09] [-1.41886668e-46 -1.18104313e-24 -3.68580350e-09]] stress = [ 9.15267792e-11 9.15267792e-11 -3.02597578e-10 5.86423504e-25 -5.77604239e-46 2.05515440e-61] energy per atom = -37.67890892007744 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0