element(s): ['B', 'C'] AFLOW prototype label: AB7_hP8_156_b_4ab2c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5356', '3.3601514', '0.24492455', '0.42631664', '0.93646395', '0.76101855', '0.67747628', '0.48775727', '8.8222396e-05', '0.18348453'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[3.3333333e-01 6.6666667e-01 6.7747628e-01] [0.0000000e+00 0.0000000e+00 2.4492455e-01] [0.0000000e+00 0.0000000e+00 4.2631664e-01] [0.0000000e+00 0.0000000e+00 9.3646395e-01] [0.0000000e+00 0.0000000e+00 7.6101855e-01] [3.3333333e-01 6.6666667e-01 4.8775727e-01] [6.6666667e-01 3.3333333e-01 8.8222396e-05] [6.6666667e-01 3.3333333e-01 1.8348453e-01]] spacegroup = 156 cell = [[2.5356, 0, 0], [-1.2678, 2.1958940138358, 0], [0, 0, 8.52]] ========================================= Step Time Energy fmax BFGS: 0 09:29:51 -133.673997 15.8006 BFGS: 1 09:29:51 -136.071732 14.8142 BFGS: 2 09:29:51 -138.272475 13.8134 BFGS: 3 09:29:51 -140.233991 12.8775 BFGS: 4 09:29:51 -142.011046 10.7137 BFGS: 5 09:29:51 -143.509627 9.8466 BFGS: 6 09:29:51 -144.692212 7.7312 BFGS: 7 09:29:51 -145.604814 5.4360 BFGS: 8 09:29:51 -146.216925 3.8366 BFGS: 9 09:29:51 -146.417070 2.5202 BFGS: 10 09:29:51 -146.436661 2.2142 BFGS: 11 09:29:51 -146.470603 1.3327 BFGS: 12 09:29:51 -146.560681 2.7274 BFGS: 13 09:29:51 -146.641062 2.9341 BFGS: 14 09:29:51 -146.728639 5.2807 BFGS: 15 09:29:51 -146.820038 7.2568 BFGS: 16 09:29:51 -146.916337 9.0245 BFGS: 17 09:29:51 -147.013214 10.6236 BFGS: 18 09:29:52 -147.110761 12.1002 BFGS: 19 09:29:52 -147.209495 13.4677 BFGS: 20 09:29:52 -147.307845 14.7030 BFGS: 21 09:29:52 -147.407135 15.8604 BFGS: 22 09:29:52 -147.506888 16.9213 BFGS: 23 09:29:52 -147.607903 17.8292 BFGS: 24 09:29:52 -147.709347 18.6817 BFGS: 25 09:29:52 -147.813000 19.2838 BFGS: 26 09:29:52 -147.916804 19.8205 BFGS: 27 09:29:52 -148.021744 20.1571 BFGS: 28 09:29:52 -148.126872 20.3668 BFGS: 29 09:29:52 -148.233381 20.4431 BFGS: 30 09:29:52 -148.341696 20.4673 BFGS: 31 09:29:52 -148.449743 20.3385 BFGS: 32 09:29:52 -148.557871 20.1251 BFGS: 33 09:29:52 -148.664267 19.7740 BFGS: 34 09:29:52 -148.769211 19.3984 BFGS: 35 09:29:52 -148.871519 18.8853 BFGS: 36 09:29:52 -148.971028 18.4038 BFGS: 37 09:29:52 -149.066394 18.4213 BFGS: 38 09:29:52 -149.158480 19.0161 BFGS: 39 09:29:52 -149.244889 19.9313 BFGS: 40 09:29:52 -149.328067 21.1286 BFGS: 41 09:29:53 -149.404283 22.2389 BFGS: 42 09:29:53 -149.476757 23.3633 BFGS: 43 09:29:53 -149.542471 24.5307 BFGS: 44 09:29:53 -149.605044 25.6225 BFGS: 45 09:29:53 -149.661898 26.6889 BFGS: 46 09:29:53 -149.716149 27.7792 BFGS: 47 09:29:53 -149.767715 28.7569 BFGS: 48 09:29:53 -149.818706 29.7522 BFGS: 49 09:29:53 -149.871992 30.7837 BFGS: 50 09:29:53 -149.929607 31.5848 BFGS: 51 09:29:53 -149.994521 32.5473 BFGS: 52 09:29:53 -150.072115 33.3853 BFGS: 53 09:29:53 -150.167912 34.2680 BFGS: 54 09:29:53 -150.284715 35.0268 BFGS: 55 09:29:53 -150.429278 35.8525 BFGS: 56 09:29:53 -150.597604 36.5182 BFGS: 57 09:29:53 -150.798305 37.2839 BFGS: 58 09:29:53 -151.023610 37.8824 BFGS: 59 09:29:53 -151.272443 38.5193 BFGS: 60 09:29:53 -151.574603 38.9527 BFGS: 61 09:29:53 -151.998041 39.3621 BFGS: 62 09:29:53 -152.689891 39.3902 BFGS: 63 09:29:54 -153.913896 39.0645 BFGS: 64 09:29:54 -155.864036 37.5815 BFGS: 65 09:29:54 -158.166661 36.7510 BFGS: 66 09:29:54 -160.827941 35.4360 BFGS: 67 09:29:54 -163.759776 36.3148 BFGS: 68 09:29:54 -166.423062 38.6045 BFGS: 69 09:29:54 -168.501175 43.8912 BFGS: 70 09:29:54 -169.939820 48.5631 BFGS: 71 09:29:54 -171.300446 62.5002 BFGS: 72 09:29:54 -172.326167 73.0306 BFGS: 73 09:29:54 -173.292863 87.8905 BFGS: 74 09:29:54 -174.203879 97.3795 BFGS: 75 09:29:54 -175.091776 107.7640 BFGS: 76 09:29:54 -175.985380 116.8802 BFGS: 77 09:29:54 -176.899093 124.9864 BFGS: 78 09:29:55 -177.807818 133.3216 BFGS: 79 09:29:55 -178.735240 140.8345 BFGS: 80 09:29:55 -179.675481 148.1756 BFGS: 81 09:29:55 -180.594702 155.9149 BFGS: 82 09:29:55 -181.550096 162.6110 BFGS: 83 09:29:55 -182.483613 169.8474 BFGS: 84 09:29:55 -183.428490 176.7891 BFGS: 85 09:29:55 -184.377805 182.9067 BFGS: 86 09:29:55 -185.307436 189.8290 BFGS: 87 09:29:55 -186.235184 195.8613 BFGS: 88 09:29:55 -187.137829 201.4341 BFGS: 89 09:29:55 -188.025176 206.9503 BFGS: 90 09:29:55 -188.905692 212.2952 BFGS: 91 09:29:55 -189.773702 217.8655 BFGS: 92 09:29:55 -190.639404 223.6251 BFGS: 93 09:29:55 -191.502998 229.6978 BFGS: 94 09:29:56 -192.369004 236.1222 BFGS: 95 09:29:56 -193.238090 242.8227 BFGS: 96 09:29:56 -194.107528 250.1422 BFGS: 97 09:29:56 -194.984275 257.4765 BFGS: 98 09:29:56 -195.858007 266.0235 BFGS: 99 09:29:56 -196.746574 273.5725 BFGS: 100 09:29:56 -197.630308 283.8287 BFGS: 101 09:29:56 -198.545543 291.1299 BFGS: 102 09:29:56 -199.460595 301.8685 BFGS: 103 09:29:56 -200.416169 310.1220 BFGS: 104 09:29:56 -201.399400 320.0492 BFGS: 105 09:29:56 -202.426708 328.6685 BFGS: 106 09:29:56 -203.500863 337.5199 BFGS: 107 09:29:57 -204.610925 346.2134 BFGS: 108 09:29:57 -205.787207 353.7858 BFGS: 109 09:29:57 -207.009673 361.5855 BFGS: 110 09:29:57 -208.300003 368.1922 BFGS: 111 09:29:57 -209.650240 374.2248 BFGS: 112 09:29:57 -211.042230 380.4160 BFGS: 113 09:29:57 -212.507947 384.6102 BFGS: 114 09:29:57 -213.999617 389.7280 BFGS: 115 09:29:57 -215.586182 392.5401 BFGS: 116 09:29:57 -217.173102 396.2789 BFGS: 117 09:29:57 -218.855834 398.2672 BFGS: 118 09:29:58 -220.550639 400.0869 BFGS: 119 09:29:58 -222.309645 401.3467 BFGS: 120 09:29:58 -224.103366 401.8617 BFGS: 121 09:29:58 -225.949731 401.3454 BFGS: 122 09:29:58 -227.811992 401.5692 BFGS: 123 09:29:58 -229.734468 399.0834 BFGS: 124 09:29:58 -231.665048 398.4469 BFGS: 125 09:29:58 -233.653111 394.6676 BFGS: 126 09:29:58 -235.640575 393.0002 BFGS: 127 09:29:58 -237.680722 388.0288 BFGS: 128 09:29:58 -239.716006 385.2390 BFGS: 129 09:29:58 -241.795643 379.2993 BFGS: 130 09:29:58 -243.865195 375.2728 BFGS: 131 09:29:58 -245.966104 368.6789 BFGS: 132 09:29:58 -248.055760 363.4022 BFGS: 133 09:29:58 -250.161949 356.2922 BFGS: 134 09:29:58 -252.256404 349.8968 BFGS: 135 09:29:58 -254.353928 342.2908 BFGS: 136 09:29:58 -256.436853 334.9758 BFGS: 137 09:29:59 -258.512062 326.8764 BFGS: 138 09:29:59 -260.572272 318.7640 BFGS: 139 09:29:59 -262.612914 310.1626 BFGS: 140 09:29:59 -264.633857 301.4515 BFGS: 141 09:29:59 -266.631207 292.3502 BFGS: 142 09:29:59 -268.605008 283.0009 BFGS: 143 09:29:59 -270.549723 273.3392 BFGS: 144 09:29:59 -272.463751 263.4895 BFGS: 145 09:29:59 -274.342433 253.3994 BFGS: 146 09:29:59 -276.189174 243.0214 BFGS: 147 09:29:59 -277.988226 232.5892 BFGS: 148 09:29:59 -279.749203 221.8678 BFGS: 149 09:29:59 -281.467245 210.9717 BFGS: 150 09:29:59 -283.141514 199.8290 BFGS: 151 09:30:00 -284.766517 188.5414 BFGS: 152 09:30:00 -286.342769 177.1134 BFGS: 153 09:30:00 -287.865188 165.4622 BFGS: 154 09:30:00 -289.332550 153.7366 BFGS: 155 09:30:00 -290.736853 142.0210 BFGS: 156 09:30:00 -292.082085 130.2507 BFGS: 157 09:30:00 -293.362421 118.5652 BFGS: 158 09:30:00 -294.579836 106.9661 BFGS: 159 09:30:00 -295.730050 95.5549 BFGS: 160 09:30:01 -296.815605 84.4073 BFGS: 161 09:30:01 -297.835375 73.6981 BFGS: 162 09:30:01 -298.794312 63.5351 BFGS: 163 09:30:01 -299.696526 54.1474 BFGS: 164 09:30:01 -300.552267 49.7027 BFGS: 165 09:30:01 -301.373654 46.2046 BFGS: 166 09:30:01 -302.179174 43.3188 BFGS: 167 09:30:01 -302.986177 40.8327 BFGS: 168 09:30:01 -303.803626 38.1204 BFGS: 169 09:30:02 -304.618235 33.8654 BFGS: 170 09:30:02 -305.376834 32.2664 BFGS: 171 09:30:02 -305.978039 33.5908 BFGS: 172 09:30:02 -306.304193 38.5646 BFGS: 173 09:30:02 -306.478187 42.5943 BFGS: 174 09:30:02 -306.823650 42.1571 BFGS: 175 09:30:02 -306.965022 41.9258 BFGS: 176 09:30:02 -307.033605 41.7529 BFGS: 177 09:30:03 -307.101657 41.0058 BFGS: 178 09:30:03 -307.126069 41.6960 BFGS: 179 09:30:03 -307.171406 43.4042 BFGS: 180 09:30:03 -307.181522 44.4150 BFGS: 181 09:30:03 -307.236310 45.2938 BFGS: 182 09:30:03 -307.290811 47.2131 BFGS: 183 09:30:03 -307.477028 48.5643 BFGS: 184 09:30:03 -307.774532 50.9771 BFGS: 185 09:30:04 -308.157941 52.3420 BFGS: 186 09:30:04 -308.625487 52.9916 BFGS: 187 09:30:04 -309.171847 52.4762 BFGS: 188 09:30:04 -309.804750 50.3027 BFGS: 189 09:30:04 -310.548485 45.6365 BFGS: 190 09:30:04 -311.464217 39.7653 BFGS: 191 09:30:04 -312.708459 45.7642 BFGS: 192 09:30:04 -313.942931 50.8087 BFGS: 193 09:30:04 -315.058308 38.9130 BFGS: 194 09:30:05 -315.652432 28.0518 BFGS: 195 09:30:05 -315.835343 30.5894 BFGS: 196 09:30:05 -316.066478 3.0154 BFGS: 197 09:30:05 -316.072566 0.5167 BFGS: 198 09:30:05 -316.072743 0.2217 BFGS: 199 09:30:05 -316.072766 0.0453 BFGS: 200 09:30:05 -316.072766 0.0077 BFGS: 201 09:30:05 -316.072766 0.0021 BFGS: 202 09:30:05 -316.072766 0.0003 BFGS: 203 09:30:05 -316.072766 0.0000 BFGS: 204 09:30:06 -316.072766 0.0000 BFGS: 205 09:30:06 -316.072766 0.0000 BFGS: 206 09:30:06 -316.072766 0.0000 Minimization converged after 206 steps. Maximum force component: 3.4990472522460764e-09 eV/Angstrom Maximum stress component: 2.7427599264684383e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[3.33333330e-01 6.66666670e-01 5.10106475e-01] [9.99999997e-01 3.33333341e-09 2.51623921e-01] [9.99999997e-01 3.33333341e-09 3.40760353e-01] [9.99999997e-01 3.33333341e-09 1.23797277e-02] [9.99999997e-01 3.33333341e-09 9.22680788e-01] [3.33333330e-01 6.66666670e-01 4.15904823e-01] [6.66666663e-01 3.33333337e-01 8.74668520e-02] [6.66666663e-01 3.33333337e-01 1.76607054e-01]] cellpar = Cell([[1.5007243775991232, -5.828627831267156e-17, 3.2938194151332166e-15], [-0.7503621887995616, 1.2996654350794257, -3.0370396722364394e-15], [2.0543287839966904e-14, -1.0943508466169277e-14, 16.103173201540233]]) forces = [[-9.76363119e-25 5.20113340e-25 -7.65337298e-10] [ 1.83537079e-24 -9.77714230e-25 1.43868867e-09] [-4.46383666e-24 2.37790731e-24 -3.49904725e-09] [-2.73016101e-24 1.45436993e-24 -2.14007884e-09] [ 6.71249126e-25 -3.57577645e-25 5.26168986e-10] [ 3.55329786e-24 -1.89285806e-24 2.78530612e-09] [ 1.73771185e-24 -9.25687480e-25 1.36213225e-09] [ 3.72767590e-25 -1.98575092e-25 2.92199628e-10]] stress = [-2.74275993e-11 -2.74275993e-11 -2.11563771e-11 -3.06087462e-26 6.29615072e-26 4.08316738e-28] energy per atom = -39.509095807023115 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0