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 16:32:28 -133.673997 15.800560 BFGS: 1 16:32:29 -136.071732 14.814247 BFGS: 2 16:32:30 -138.272475 13.813448 BFGS: 3 16:32:30 -140.233991 12.877477 BFGS: 4 16:32:30 -142.011046 10.713657 BFGS: 5 16:32:31 -143.509627 9.846615 BFGS: 6 16:32:31 -144.692212 7.731160 BFGS: 7 16:32:31 -145.604814 5.435993 BFGS: 8 16:32:32 -146.216925 3.836626 BFGS: 9 16:32:32 -146.417070 2.520197 BFGS: 10 16:32:32 -146.436661 2.214249 BFGS: 11 16:32:32 -146.470603 1.332709 BFGS: 12 16:32:33 -146.560681 2.727350 BFGS: 13 16:32:33 -146.641062 2.934136 BFGS: 14 16:32:33 -146.728639 5.280654 BFGS: 15 16:32:34 -146.820038 7.256750 BFGS: 16 16:32:35 -146.916337 9.024470 BFGS: 17 16:32:35 -147.013214 10.623582 BFGS: 18 16:32:36 -147.110761 12.100173 BFGS: 19 16:32:36 -147.209495 13.467659 BFGS: 20 16:32:36 -147.307845 14.703022 BFGS: 21 16:32:37 -147.407135 15.860369 BFGS: 22 16:32:37 -147.506888 16.921271 BFGS: 23 16:32:38 -147.607903 17.829240 BFGS: 24 16:32:38 -147.709347 18.681666 BFGS: 25 16:32:39 -147.813000 19.283785 BFGS: 26 16:32:39 -147.916804 19.820541 BFGS: 27 16:32:39 -148.021744 20.157057 BFGS: 28 16:32:40 -148.126872 20.366794 BFGS: 29 16:32:40 -148.233381 20.443078 BFGS: 30 16:32:40 -148.341696 20.467280 BFGS: 31 16:32:41 -148.449743 20.338502 BFGS: 32 16:32:41 -148.557871 20.125103 BFGS: 33 16:32:42 -148.664267 19.773990 BFGS: 34 16:32:42 -148.769211 19.398363 BFGS: 35 16:32:42 -148.871519 18.885330 BFGS: 36 16:32:43 -148.971028 18.403780 BFGS: 37 16:32:43 -149.066394 18.421306 BFGS: 38 16:32:44 -149.158480 19.016077 BFGS: 39 16:32:44 -149.244889 19.931291 BFGS: 40 16:32:44 -149.328067 21.128649 BFGS: 41 16:32:45 -149.404283 22.238927 BFGS: 42 16:32:45 -149.476757 23.363272 BFGS: 43 16:32:45 -149.542471 24.530667 BFGS: 44 16:32:45 -149.605044 25.622537 BFGS: 45 16:32:45 -149.661898 26.688926 BFGS: 46 16:32:45 -149.716149 27.779241 BFGS: 47 16:32:45 -149.767715 28.756869 BFGS: 48 16:32:46 -149.818706 29.752183 BFGS: 49 16:32:46 -149.871992 30.783711 BFGS: 50 16:32:47 -149.929607 31.584767 BFGS: 51 16:32:47 -149.994521 32.547263 BFGS: 52 16:32:48 -150.072115 33.385326 BFGS: 53 16:32:48 -150.167912 34.267977 BFGS: 54 16:32:49 -150.284715 35.026828 BFGS: 55 16:32:50 -150.429278 35.852536 BFGS: 56 16:32:50 -150.597604 36.518182 BFGS: 57 16:32:51 -150.798305 37.283881 BFGS: 58 16:32:51 -151.023610 37.882386 BFGS: 59 16:32:51 -151.272443 38.519342 BFGS: 60 16:32:52 -151.574603 38.952736 BFGS: 61 16:32:52 -151.998041 39.362119 BFGS: 62 16:32:52 -152.689891 39.390242 BFGS: 63 16:32:53 -153.913896 39.064549 BFGS: 64 16:32:53 -155.864036 37.581452 BFGS: 65 16:32:54 -158.166661 36.751041 BFGS: 66 16:32:54 -160.827941 35.436041 BFGS: 67 16:32:55 -163.759776 36.314772 BFGS: 68 16:32:55 -166.423062 38.604531 BFGS: 69 16:32:56 -168.501175 43.891199 BFGS: 70 16:32:56 -169.939820 48.563084 BFGS: 71 16:32:56 -171.300446 62.500165 BFGS: 72 16:32:57 -172.326167 73.030557 BFGS: 73 16:32:57 -173.292863 87.890516 BFGS: 74 16:32:58 -174.203879 97.379547 BFGS: 75 16:32:59 -175.091776 107.764042 BFGS: 76 16:32:59 -175.985380 116.880172 BFGS: 77 16:32:59 -176.899093 124.986378 BFGS: 78 16:33:00 -177.807818 133.321634 BFGS: 79 16:33:00 -178.735240 140.834494 BFGS: 80 16:33:01 -179.675481 148.175566 BFGS: 81 16:33:01 -180.594702 155.914883 BFGS: 82 16:33:01 -181.550096 162.611007 BFGS: 83 16:33:02 -182.483613 169.847440 BFGS: 84 16:33:02 -183.428490 176.789057 BFGS: 85 16:33:03 -184.377805 182.906659 BFGS: 86 16:33:03 -185.307436 189.828968 BFGS: 87 16:33:03 -186.235184 195.861319 BFGS: 88 16:33:04 -187.137829 201.434123 BFGS: 89 16:33:04 -188.025176 206.950327 BFGS: 90 16:33:05 -188.905692 212.295230 BFGS: 91 16:33:05 -189.773702 217.865481 BFGS: 92 16:33:06 -190.639404 223.625082 BFGS: 93 16:33:07 -191.502998 229.697770 BFGS: 94 16:33:07 -192.369004 236.122223 BFGS: 95 16:33:08 -193.238090 242.822663 BFGS: 96 16:33:08 -194.107527 250.142222 BFGS: 97 16:33:09 -194.984271 257.476490 BFGS: 98 16:33:10 -195.858000 266.023502 BFGS: 99 16:33:10 -196.746561 273.572577 BFGS: 100 16:33:11 -197.630286 283.828939 BFGS: 101 16:33:12 -198.545507 291.130196 BFGS: 102 16:33:12 -199.460538 301.869218 BFGS: 103 16:33:12 -200.416085 310.123081 BFGS: 104 16:33:13 -201.399281 320.050908 BFGS: 105 16:33:13 -202.426546 328.670794 BFGS: 106 16:33:14 -203.500652 337.523080 BFGS: 107 16:33:14 -204.610660 346.217512 BFGS: 108 16:33:15 -205.786885 353.790892 BFGS: 109 16:33:15 -207.009291 361.591702 BFGS: 110 16:33:16 -208.299562 368.199501 BFGS: 111 16:33:16 -209.649742 374.233155 BFGS: 112 16:33:17 -211.041676 380.425504 BFGS: 113 16:33:18 -212.507341 384.620726 BFGS: 114 16:33:18 -213.998963 389.739629 BFGS: 115 16:33:18 -215.585485 392.552685 BFGS: 116 16:33:19 -217.172365 396.292545 BFGS: 117 16:33:19 -218.855064 398.281714 BFGS: 118 16:33:20 -220.549840 400.102329 BFGS: 119 16:33:21 -222.308822 401.362921 BFGS: 120 16:33:21 -224.102525 401.878809 BFGS: 121 16:33:22 -225.948878 401.363224 BFGS: 122 16:33:22 -227.811131 401.587903 BFGS: 123 16:33:23 -229.733606 399.102702 BFGS: 124 16:33:23 -231.664193 398.466947 BFGS: 125 16:33:24 -233.652270 394.688128 BFGS: 126 16:33:24 -235.639755 393.021499 BFGS: 127 16:33:25 -237.679932 388.050470 BFGS: 128 16:33:25 -239.715254 385.261190 BFGS: 129 16:33:25 -241.794937 379.321950 BFGS: 130 16:33:26 -243.864547 375.295689 BFGS: 131 16:33:26 -245.965520 368.702275 BFGS: 132 16:33:27 -248.055254 363.425637 BFGS: 133 16:33:27 -250.161528 356.315995 BFGS: 134 16:33:28 -252.256081 349.920679 BFGS: 135 16:33:28 -254.353709 342.314855 BFGS: 136 16:33:28 -256.436750 334.999900 BFGS: 137 16:33:29 -258.512083 326.900597 BFGS: 138 16:33:29 -260.572430 318.788244 BFGS: 139 16:33:30 -262.613214 310.186900 BFGS: 140 16:33:30 -264.634310 301.475774 BFGS: 141 16:33:31 -266.631820 292.374560 BFGS: 142 16:33:31 -268.605791 283.025373 BFGS: 143 16:33:32 -270.550686 273.363758 BFGS: 144 16:33:33 -272.464901 263.514264 BFGS: 145 16:33:33 -274.343782 253.424382 BFGS: 146 16:33:33 -276.190728 243.046658 BFGS: 147 16:33:34 -277.990000 232.614710 BFGS: 148 16:33:34 -279.751207 221.893785 BFGS: 149 16:33:35 -281.469496 210.998165 BFGS: 150 16:33:35 -283.144024 199.856119 BFGS: 151 16:33:35 -284.769303 188.569165 BFGS: 152 16:33:36 -286.345855 177.142028 BFGS: 153 16:33:36 -287.868591 165.491811 BFGS: 154 16:33:36 -289.336291 153.767350 BFGS: 155 16:33:36 -290.740961 142.053019 BFGS: 156 16:33:37 -292.086592 130.284094 BFGS: 157 16:33:37 -293.367360 118.600204 BFGS: 158 16:33:37 -294.585249 107.002923 BFGS: 159 16:33:38 -295.735979 95.593608 BFGS: 160 16:33:38 -296.822101 84.448072 BFGS: 161 16:33:39 -297.842495 73.740891 BFGS: 162 16:33:40 -298.802117 63.579993 BFGS: 163 16:33:40 -299.705079 54.194110 BFGS: 164 16:33:41 -300.561625 49.742650 BFGS: 165 16:33:41 -301.383854 46.244195 BFGS: 166 16:33:42 -302.190210 43.356028 BFGS: 167 16:33:43 -302.997966 40.864430 BFGS: 168 16:33:43 -303.815987 38.142832 BFGS: 169 16:33:44 -304.630888 33.874672 BFGS: 170 16:33:44 -305.389425 32.268562 BFGS: 171 16:33:44 -305.990222 33.612527 BFGS: 172 16:33:45 -306.315856 38.603826 BFGS: 173 16:33:45 -306.489540 42.614809 BFGS: 174 16:33:46 -306.832829 42.123483 BFGS: 175 16:33:46 -306.974688 41.942587 BFGS: 176 16:33:46 -307.042945 41.787534 BFGS: 177 16:33:47 -307.111501 41.041465 BFGS: 178 16:33:47 -307.135771 41.733348 BFGS: 179 16:33:47 -307.182337 43.458719 BFGS: 180 16:33:48 -307.193082 44.505390 BFGS: 181 16:33:48 -307.253197 45.493963 BFGS: 182 16:33:49 -307.313749 47.496762 BFGS: 183 16:33:49 -307.519221 48.938384 BFGS: 184 16:33:50 -307.825275 51.245786 BFGS: 185 16:33:50 -308.218397 52.535930 BFGS: 186 16:33:51 -308.695367 53.064128 BFGS: 187 16:33:51 -309.252084 52.381090 BFGS: 188 16:33:52 -309.897910 49.963219 BFGS: 189 16:33:52 -310.660371 44.924302 BFGS: 190 16:33:53 -311.608210 40.081323 BFGS: 191 16:33:54 -312.916660 47.066412 BFGS: 192 16:33:54 -314.080791 50.162017 BFGS: 193 16:33:54 -315.175380 36.456918 BFGS: 194 16:33:55 -315.725877 24.538750 BFGS: 195 16:33:55 -315.947623 21.962856 BFGS: 196 16:33:56 -316.069523 2.311395 BFGS: 197 16:33:56 -316.072623 0.473214 BFGS: 198 16:33:56 -316.072750 0.171863 BFGS: 199 16:33:57 -316.072766 0.037538 BFGS: 200 16:33:57 -316.072766 0.006846 BFGS: 201 16:33:58 -316.072766 0.001836 BFGS: 202 16:33:58 -316.072766 0.000069 BFGS: 203 16:33:58 -316.072766 0.000002 BFGS: 204 16:33:59 -316.072766 0.000000 BFGS: 205 16:33:59 -316.072766 0.000000 BFGS: 206 16:34:01 -316.072766 0.000000 BFGS: 207 16:34:01 -316.072766 0.000000 Minimization converged after 207 steps. Maximum force component: 1.3497773678925948e-09 eV/Angstrom Maximum stress component: 1.4783577351375154e-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 5.10122310e-01] [9.99999997e-01 3.33333341e-09 2.51625901e-01] [9.99999997e-01 3.33333341e-09 3.40767110e-01] [9.99999997e-01 3.33333341e-09 1.23688833e-02] [9.99999997e-01 3.33333341e-09 9.22665136e-01] [3.33333330e-01 6.66666670e-01 4.15915608e-01] [6.66666663e-01 3.33333337e-01 8.74600324e-02] [6.66666663e-01 3.33333337e-01 1.76605013e-01]] cellpar = Cell([[1.5007243775991295, 7.142049961929316e-17, 3.076361157669773e-15], [-0.7503621887995647, 1.299665435079445, -2.8972689706639886e-15], [1.7904601661425777e-14, -9.616940715031676e-15, 16.102310075221443]]) forces = [[-5.81919775e-25 3.12561434e-25 -5.23343263e-10] [ 4.40354116e-25 -2.36523521e-25 3.96027717e-10] [-1.50039910e-24 8.05896128e-25 -1.34936772e-09] [-1.08504796e-24 5.82790541e-25 -9.75843199e-10] [-5.79191903e-27 3.10888568e-27 -5.21457817e-12] [ 1.50085460e-24 -8.06140788e-25 1.34977737e-09] [ 1.11559099e-24 -5.99207546e-25 1.00329471e-09] [ 1.16430534e-25 -6.25373057e-26 1.04710543e-10]] stress = [-4.91003594e-12 -4.91003594e-12 -1.47835774e-11 -1.18885863e-26 2.45005147e-26 -3.57488612e-27] energy per atom = -39.50909580702307 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0