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 12:08:24 -133.673997 15.800560 BFGS: 1 12:08:24 -136.071732 14.814247 BFGS: 2 12:08:24 -138.272475 13.813448 BFGS: 3 12:08:24 -140.233991 12.877477 BFGS: 4 12:08:24 -142.011046 10.713657 BFGS: 5 12:08:24 -143.509627 9.846615 BFGS: 6 12:08:24 -144.692212 7.731160 BFGS: 7 12:08:24 -145.604814 5.435993 BFGS: 8 12:08:24 -146.216925 3.836626 BFGS: 9 12:08:24 -146.417070 2.520197 BFGS: 10 12:08:24 -146.436661 2.214249 BFGS: 11 12:08:24 -146.470603 1.332709 BFGS: 12 12:08:24 -146.560681 2.727350 BFGS: 13 12:08:24 -146.641062 2.934136 BFGS: 14 12:08:24 -146.728639 5.280654 BFGS: 15 12:08:24 -146.820038 7.256750 BFGS: 16 12:08:24 -146.916337 9.024470 BFGS: 17 12:08:24 -147.013214 10.623582 BFGS: 18 12:08:25 -147.110761 12.100173 BFGS: 19 12:08:25 -147.209495 13.467659 BFGS: 20 12:08:25 -147.307845 14.703022 BFGS: 21 12:08:25 -147.407135 15.860369 BFGS: 22 12:08:25 -147.506888 16.921271 BFGS: 23 12:08:25 -147.607903 17.829240 BFGS: 24 12:08:25 -147.709347 18.681666 BFGS: 25 12:08:25 -147.813000 19.283785 BFGS: 26 12:08:25 -147.916804 19.820541 BFGS: 27 12:08:25 -148.021744 20.157057 BFGS: 28 12:08:25 -148.126872 20.366794 BFGS: 29 12:08:25 -148.233381 20.443078 BFGS: 30 12:08:25 -148.341696 20.467280 BFGS: 31 12:08:25 -148.449743 20.338502 BFGS: 32 12:08:25 -148.557871 20.125103 BFGS: 33 12:08:25 -148.664267 19.773990 BFGS: 34 12:08:25 -148.769211 19.398363 BFGS: 35 12:08:25 -148.871519 18.885330 BFGS: 36 12:08:25 -148.971028 18.403780 BFGS: 37 12:08:26 -149.066394 18.421306 BFGS: 38 12:08:26 -149.158480 19.016077 BFGS: 39 12:08:26 -149.244889 19.931291 BFGS: 40 12:08:26 -149.328067 21.128649 BFGS: 41 12:08:26 -149.404283 22.238927 BFGS: 42 12:08:26 -149.476757 23.363272 BFGS: 43 12:08:26 -149.542471 24.530667 BFGS: 44 12:08:26 -149.605044 25.622537 BFGS: 45 12:08:27 -149.661898 26.688926 BFGS: 46 12:08:27 -149.716149 27.779241 BFGS: 47 12:08:27 -149.767715 28.756869 BFGS: 48 12:08:27 -149.818706 29.752183 BFGS: 49 12:08:27 -149.871992 30.783711 BFGS: 50 12:08:27 -149.929607 31.584767 BFGS: 51 12:08:27 -149.994521 32.547263 BFGS: 52 12:08:27 -150.072115 33.385326 BFGS: 53 12:08:28 -150.167912 34.267977 BFGS: 54 12:08:28 -150.284715 35.026828 BFGS: 55 12:08:28 -150.429278 35.852536 BFGS: 56 12:08:28 -150.597604 36.518182 BFGS: 57 12:08:28 -150.798305 37.283881 BFGS: 58 12:08:28 -151.023610 37.882386 BFGS: 59 12:08:28 -151.272443 38.519342 BFGS: 60 12:08:28 -151.574603 38.952736 BFGS: 61 12:08:29 -151.998041 39.362119 BFGS: 62 12:08:29 -152.689891 39.390242 BFGS: 63 12:08:29 -153.913896 39.064549 BFGS: 64 12:08:29 -155.864036 37.581452 BFGS: 65 12:08:29 -158.166661 36.751041 BFGS: 66 12:08:29 -160.827941 35.436041 BFGS: 67 12:08:29 -163.759776 36.314772 BFGS: 68 12:08:29 -166.423062 38.604531 BFGS: 69 12:08:30 -168.501175 43.891199 BFGS: 70 12:08:30 -169.939820 48.563084 BFGS: 71 12:08:30 -171.300446 62.500165 BFGS: 72 12:08:30 -172.326167 73.030556 BFGS: 73 12:08:30 -173.292863 87.890515 BFGS: 74 12:08:30 -174.203879 97.379546 BFGS: 75 12:08:30 -175.091776 107.764042 BFGS: 76 12:08:30 -175.985380 116.880171 BFGS: 77 12:08:30 -176.899093 124.986378 BFGS: 78 12:08:30 -177.807818 133.321633 BFGS: 79 12:08:30 -178.735240 140.834493 BFGS: 80 12:08:30 -179.675481 148.175565 BFGS: 81 12:08:30 -180.594702 155.914882 BFGS: 82 12:08:30 -181.550096 162.611006 BFGS: 83 12:08:30 -182.483613 169.847439 BFGS: 84 12:08:31 -183.428490 176.789056 BFGS: 85 12:08:31 -184.377805 182.906657 BFGS: 86 12:08:31 -185.307436 189.828967 BFGS: 87 12:08:31 -186.235184 195.861317 BFGS: 88 12:08:31 -187.137829 201.434121 BFGS: 89 12:08:31 -188.025176 206.950325 BFGS: 90 12:08:31 -188.905692 212.295228 BFGS: 91 12:08:31 -189.773702 217.865481 BFGS: 92 12:08:31 -190.639404 223.625081 BFGS: 93 12:08:31 -191.502998 229.697770 BFGS: 94 12:08:31 -192.369004 236.122229 BFGS: 95 12:08:31 -193.238090 242.822663 BFGS: 96 12:08:31 -194.107528 250.142239 BFGS: 97 12:08:31 -194.984275 257.476467 BFGS: 98 12:08:31 -195.858007 266.023518 BFGS: 99 12:08:31 -196.746574 273.572459 BFGS: 100 12:08:31 -197.630308 283.828735 BFGS: 101 12:08:31 -198.545543 291.129915 BFGS: 102 12:08:31 -199.460595 301.868468 BFGS: 103 12:08:32 -200.416169 310.122041 BFGS: 104 12:08:32 -201.399400 320.049192 BFGS: 105 12:08:32 -202.426708 328.668451 BFGS: 106 12:08:32 -203.500863 337.519863 BFGS: 107 12:08:32 -204.610925 346.213386 BFGS: 108 12:08:32 -205.787207 353.785795 BFGS: 109 12:08:32 -207.009673 361.585493 BFGS: 110 12:08:32 -208.300003 368.192242 BFGS: 111 12:08:32 -209.650240 374.224794 BFGS: 112 12:08:32 -211.042230 380.415990 BFGS: 113 12:08:32 -212.507947 384.610234 BFGS: 114 12:08:32 -213.999617 389.728000 BFGS: 115 12:08:32 -215.586182 392.540136 BFGS: 116 12:08:32 -217.173102 396.278935 BFGS: 117 12:08:32 -218.855834 398.267211 BFGS: 118 12:08:32 -220.550639 400.086933 BFGS: 119 12:08:32 -222.309645 401.346661 BFGS: 120 12:08:32 -224.103366 401.861715 BFGS: 121 12:08:33 -225.949731 401.345420 BFGS: 122 12:08:33 -227.811992 401.569241 BFGS: 123 12:08:33 -229.734468 399.083436 BFGS: 124 12:08:33 -231.665048 398.446884 BFGS: 125 12:08:33 -233.653111 394.667606 BFGS: 126 12:08:33 -235.640575 393.000248 BFGS: 127 12:08:33 -237.680722 388.028838 BFGS: 128 12:08:33 -239.716006 385.238989 BFGS: 129 12:08:33 -241.795643 379.299347 BFGS: 130 12:08:33 -243.865195 375.272762 BFGS: 131 12:08:33 -245.966104 368.678934 BFGS: 132 12:08:33 -248.055760 363.402161 BFGS: 133 12:08:33 -250.161949 356.292172 BFGS: 134 12:08:33 -252.256404 349.896823 BFGS: 135 12:08:33 -254.353928 342.290758 BFGS: 136 12:08:33 -256.436853 334.975817 BFGS: 137 12:08:34 -258.512062 326.876364 BFGS: 138 12:08:34 -260.572272 318.764025 BFGS: 139 12:08:34 -262.612914 310.162600 BFGS: 140 12:08:34 -264.633857 301.451463 BFGS: 141 12:08:34 -266.631207 292.350168 BFGS: 142 12:08:34 -268.605008 283.000908 BFGS: 143 12:08:34 -270.549723 273.339166 BFGS: 144 12:08:34 -272.463751 263.489529 BFGS: 145 12:08:34 -274.342433 253.399435 BFGS: 146 12:08:34 -276.189174 243.021438 BFGS: 147 12:08:34 -277.988226 232.589191 BFGS: 148 12:08:34 -279.749203 221.867842 BFGS: 149 12:08:34 -281.467245 210.971720 BFGS: 150 12:08:34 -283.141514 199.829050 BFGS: 151 12:08:34 -284.766517 188.541380 BFGS: 152 12:08:34 -286.342769 177.113371 BFGS: 153 12:08:34 -287.865188 165.462187 BFGS: 154 12:08:35 -289.332550 153.736592 BFGS: 155 12:08:35 -290.736853 142.021019 BFGS: 156 12:08:35 -292.082085 130.250655 BFGS: 157 12:08:35 -293.362421 118.565195 BFGS: 158 12:08:35 -294.579836 106.966144 BFGS: 159 12:08:35 -295.730050 95.554939 BFGS: 160 12:08:35 -296.815605 84.407345 BFGS: 161 12:08:35 -297.835375 73.698068 BFGS: 162 12:08:35 -298.794312 63.535083 BFGS: 163 12:08:35 -299.696526 54.147431 BFGS: 164 12:08:35 -300.552267 49.702733 BFGS: 165 12:08:35 -301.373654 46.204598 BFGS: 166 12:08:35 -302.179174 43.318812 BFGS: 167 12:08:35 -302.986177 40.832703 BFGS: 168 12:08:35 -303.803626 38.120448 BFGS: 169 12:08:35 -304.618235 33.865450 BFGS: 170 12:08:35 -305.376834 32.266427 BFGS: 171 12:08:36 -305.978039 33.590811 BFGS: 172 12:08:36 -306.304193 38.564583 BFGS: 173 12:08:36 -306.478187 42.594332 BFGS: 174 12:08:36 -306.823650 42.157127 BFGS: 175 12:08:36 -306.965022 41.925763 BFGS: 176 12:08:36 -307.033605 41.752870 BFGS: 177 12:08:36 -307.101657 41.005800 BFGS: 178 12:08:36 -307.126069 41.695972 BFGS: 179 12:08:36 -307.171406 43.404168 BFGS: 180 12:08:36 -307.181522 44.414958 BFGS: 181 12:08:36 -307.236310 45.293789 BFGS: 182 12:08:36 -307.290811 47.213103 BFGS: 183 12:08:36 -307.477028 48.564316 BFGS: 184 12:08:36 -307.774532 50.977117 BFGS: 185 12:08:36 -308.157941 52.342010 BFGS: 186 12:08:37 -308.625487 52.991641 BFGS: 187 12:08:37 -309.171847 52.476221 BFGS: 188 12:08:37 -309.804750 50.302722 BFGS: 189 12:08:37 -310.548485 45.636530 BFGS: 190 12:08:37 -311.464217 39.765271 BFGS: 191 12:08:37 -312.708459 45.764201 BFGS: 192 12:08:37 -313.942931 50.808673 BFGS: 193 12:08:38 -315.058308 38.912999 BFGS: 194 12:08:38 -315.652432 28.051809 BFGS: 195 12:08:38 -315.835343 30.589411 BFGS: 196 12:08:38 -316.066478 3.015360 BFGS: 197 12:08:38 -316.072566 0.516744 BFGS: 198 12:08:39 -316.072743 0.221667 BFGS: 199 12:08:39 -316.072766 0.045329 BFGS: 200 12:08:39 -316.072766 0.007679 BFGS: 201 12:08:39 -316.072766 0.002095 BFGS: 202 12:08:39 -316.072766 0.000327 BFGS: 203 12:08:39 -316.072766 0.000018 BFGS: 204 12:08:39 -316.072766 0.000001 BFGS: 205 12:08:39 -316.072766 0.000000 BFGS: 206 12:08:39 -316.072766 0.000000 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