element(s): ['B'] AFLOW prototype label: A_tP50_134_a2m2n Parameter names: ['a', 'c/a', 'x2', 'z2', 'x3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['8.8519', '0.55774466', '0.12129004', '0.14232422', '0.0042195408', '0.3254531', '0.079671614', '0.33606782', '0.6547272', '0.97830738', '0.33279554', '0.3386069'] Parameter values for parameter set 1: ['8.6218', '0.58752233', '0.62050686', '0.13377229', '0.50415651', '0.3341878', '0.57867604', '0.83218603', '0.65377966', '0.47734083', '0.83146523', '0.34300915'] model name: Tersoff_LAMMPS_DawLawsonBauschlicher_2011_HfB__MO_328263916986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'B', 'B'] representative atom coordinates = [[0. 0. 0. ] [0.37129004 0.37129004 0.39232422] [0.25421954 0.25421954 0.5754531 ] [0.82967161 0.58606782 0.4047272 ] [0.72830738 0.58279554 0.0886069 ]] spacegroup = 134 cell = [[8.8519, 0, 0], [0, 8.8519, 0], [0, 0, 4.9371]] ========================================= Step Time Energy fmax BFGS: 0 09:57:27 -262.111083 0.820395 BFGS: 1 09:57:27 -262.301275 0.881819 BFGS: 2 09:57:27 -262.438369 0.952893 BFGS: 3 09:57:27 -262.502425 0.941558 BFGS: 4 09:57:27 -262.588430 0.892660 BFGS: 5 09:57:27 -262.660277 0.840298 BFGS: 6 09:57:27 -262.727486 0.792686 BFGS: 7 09:57:27 -262.794053 0.750026 BFGS: 8 09:57:27 -262.861114 0.711662 BFGS: 9 09:57:28 -262.928951 0.676667 BFGS: 10 09:57:28 -262.997403 0.644291 BFGS: 11 09:57:28 -263.066187 0.614001 BFGS: 12 09:57:28 -263.134982 0.585409 BFGS: 13 09:57:28 -263.203464 0.558230 BFGS: 14 09:57:28 -263.271316 0.542640 BFGS: 15 09:57:28 -263.338235 0.534871 BFGS: 16 09:57:28 -263.403932 0.524427 BFGS: 17 09:57:28 -263.468136 0.511652 BFGS: 18 09:57:29 -263.530590 0.496821 BFGS: 19 09:57:29 -263.591055 0.480162 BFGS: 20 09:57:29 -263.649306 0.461862 BFGS: 21 09:57:29 -263.705136 0.442076 BFGS: 22 09:57:29 -263.758352 0.420937 BFGS: 23 09:57:29 -263.808776 0.398554 BFGS: 24 09:57:29 -263.856245 0.375020 BFGS: 25 09:57:29 -263.900609 0.350414 BFGS: 26 09:57:29 -263.941732 0.324803 BFGS: 27 09:57:29 -263.979491 0.298242 BFGS: 28 09:57:29 -264.013775 0.270776 BFGS: 29 09:57:29 -264.044485 0.242442 BFGS: 30 09:57:29 -264.071536 0.213267 BFGS: 31 09:57:29 -264.094855 0.187542 BFGS: 32 09:57:29 -264.114383 0.171137 BFGS: 33 09:57:29 -264.130077 0.155198 BFGS: 34 09:57:29 -264.141917 0.139801 BFGS: 35 09:57:29 -264.149922 0.125088 BFGS: 36 09:57:30 -264.154194 0.111398 BFGS: 37 09:57:30 -264.155291 0.105223 BFGS: 38 09:57:30 -264.155983 0.104447 BFGS: 39 09:57:30 -264.158608 0.107273 BFGS: 40 09:57:30 -264.161811 0.115714 BFGS: 41 09:57:30 -264.166821 0.131097 BFGS: 42 09:57:30 -264.172858 0.144938 BFGS: 43 09:57:30 -264.180280 0.154075 BFGS: 44 09:57:30 -264.188434 0.158252 BFGS: 45 09:57:30 -264.195937 0.158912 BFGS: 46 09:57:30 -264.203123 0.157734 BFGS: 47 09:57:30 -264.210118 0.155462 BFGS: 48 09:57:31 -264.216971 0.152474 BFGS: 49 09:57:31 -264.223699 0.148986 BFGS: 50 09:57:31 -264.230304 0.145131 BFGS: 51 09:57:31 -264.236781 0.141001 BFGS: 52 09:57:31 -264.243118 0.136658 BFGS: 53 09:57:31 -264.249306 0.132145 BFGS: 54 09:57:31 -264.255332 0.127497 BFGS: 55 09:57:31 -264.261185 0.122736 BFGS: 56 09:57:32 -264.266854 0.117882 BFGS: 57 09:57:32 -264.272328 0.112947 BFGS: 58 09:57:32 -264.277598 0.107941 BFGS: 59 09:57:32 -264.282656 0.102873 BFGS: 60 09:57:32 -264.287493 0.097747 BFGS: 61 09:57:32 -264.292103 0.092568 BFGS: 62 09:57:32 -264.296479 0.087340 BFGS: 63 09:57:32 -264.300614 0.082064 BFGS: 64 09:57:33 -264.304504 0.076742 BFGS: 65 09:57:33 -264.308144 0.071376 BFGS: 66 09:57:33 -264.311529 0.065967 BFGS: 67 09:57:33 -264.314654 0.060514 BFGS: 68 09:57:33 -264.317515 0.055019 BFGS: 69 09:57:33 -264.320109 0.049482 BFGS: 70 09:57:33 -264.322431 0.043902 BFGS: 71 09:57:33 -264.324478 0.038279 BFGS: 72 09:57:33 -264.326248 0.032611 BFGS: 73 09:57:33 -264.327735 0.026899 BFGS: 74 09:57:33 -264.328938 0.021138 BFGS: 75 09:57:33 -264.329852 0.015326 BFGS: 76 09:57:33 -264.330474 0.009455 BFGS: 77 09:57:33 -264.330802 0.003961 BFGS: 78 09:57:33 -264.330856 0.003178 BFGS: 79 09:57:33 -264.330859 0.003106 BFGS: 80 09:57:33 -264.330898 0.006864 BFGS: 81 09:57:33 -264.330922 0.009219 BFGS: 82 09:57:33 -264.331030 0.016698 BFGS: 83 09:57:33 -264.331303 0.030582 BFGS: 84 09:57:33 -264.332000 0.058700 BFGS: 85 09:57:33 -264.332747 0.086258 BFGS: 86 09:57:33 -264.333547 0.113216 BFGS: 87 09:57:33 -264.334521 0.139151 BFGS: 88 09:57:34 -264.335895 0.163604 BFGS: 89 09:57:34 -264.337906 0.186290 BFGS: 90 09:57:34 -264.340767 0.206887 BFGS: 91 09:57:34 -264.344017 0.221585 BFGS: 92 09:57:34 -264.347718 0.232092 BFGS: 93 09:57:34 -264.351855 0.239604 BFGS: 94 09:57:34 -264.356380 0.244849 BFGS: 95 09:57:34 -264.361245 0.248310 BFGS: 96 09:57:34 -264.366403 0.250329 BFGS: 97 09:57:34 -264.371814 0.251170 BFGS: 98 09:57:34 -264.377439 0.251039 BFGS: 99 09:57:34 -264.383242 0.250113 BFGS: 100 09:57:34 -264.389190 0.248541 BFGS: 101 09:57:34 -264.395252 0.246452 BFGS: 102 09:57:34 -264.401398 0.243959 BFGS: 103 09:57:34 -264.407604 0.241156 BFGS: 104 09:57:34 -264.413849 0.238121 BFGS: 105 09:57:34 -264.420117 0.234919 BFGS: 106 09:57:34 -264.426394 0.231600 BFGS: 107 09:57:34 -264.432671 0.228206 BFGS: 108 09:57:34 -264.438939 0.224766 BFGS: 109 09:57:34 -264.445194 0.221305 BFGS: 110 09:57:34 -264.451432 0.217841 BFGS: 111 09:57:34 -264.457649 0.214387 BFGS: 112 09:57:34 -264.463843 0.210953 BFGS: 113 09:57:34 -264.470013 0.207547 BFGS: 114 09:57:34 -264.476157 0.204175 BFGS: 115 09:57:34 -264.482274 0.200839 BFGS: 116 09:57:35 -264.488364 0.197543 BFGS: 117 09:57:35 -264.494425 0.194289 BFGS: 118 09:57:35 -264.500457 0.191077 BFGS: 119 09:57:35 -264.506459 0.187908 BFGS: 120 09:57:35 -264.512430 0.184781 BFGS: 121 09:57:35 -264.518370 0.181697 BFGS: 122 09:57:35 -264.524277 0.178654 BFGS: 123 09:57:35 -264.530151 0.175651 BFGS: 124 09:57:35 -264.535991 0.172688 BFGS: 125 09:57:35 -264.541795 0.169763 BFGS: 126 09:57:35 -264.547564 0.166874 BFGS: 127 09:57:35 -264.553296 0.164021 BFGS: 128 09:57:35 -264.558991 0.161201 BFGS: 129 09:57:35 -264.564646 0.158414 BFGS: 130 09:57:35 -264.570261 0.155657 BFGS: 131 09:57:35 -264.575836 0.152930 BFGS: 132 09:57:35 -264.581368 0.150230 BFGS: 133 09:57:35 -264.586857 0.147557 BFGS: 134 09:57:35 -264.592301 0.144909 BFGS: 135 09:57:35 -264.597699 0.142284 BFGS: 136 09:57:36 -264.603051 0.140437 BFGS: 137 09:57:36 -264.608354 0.138681 BFGS: 138 09:57:36 -264.613608 0.136898 BFGS: 139 09:57:36 -264.618810 0.135089 BFGS: 140 09:57:36 -264.623961 0.133253 BFGS: 141 09:57:36 -264.629059 0.131393 BFGS: 142 09:57:36 -264.634101 0.129508 BFGS: 143 09:57:36 -264.639088 0.127600 BFGS: 144 09:57:36 -264.644017 0.125669 BFGS: 145 09:57:36 -264.648887 0.123715 BFGS: 146 09:57:36 -264.653696 0.121739 BFGS: 147 09:57:37 -264.658445 0.119741 BFGS: 148 09:57:37 -264.663129 0.117721 BFGS: 149 09:57:37 -264.667750 0.115680 BFGS: 150 09:57:37 -264.665823 0.229649 BFGS: 151 09:57:37 -264.674522 0.140170 BFGS: 152 09:57:37 -264.676771 0.083076 BFGS: 153 09:57:37 -264.678887 0.042434 BFGS: 154 09:57:37 -264.679444 0.038409 BFGS: 155 09:57:37 -264.680055 0.030426 BFGS: 156 09:57:37 -264.680305 0.020626 BFGS: 157 09:57:38 -264.680499 0.013956 BFGS: 158 09:57:38 -264.680565 0.009118 BFGS: 159 09:57:38 -264.680599 0.007398 BFGS: 160 09:57:38 -264.680620 0.004816 BFGS: 161 09:57:38 -264.680628 0.002195 BFGS: 162 09:57:38 -264.680630 0.001136 BFGS: 163 09:57:38 -264.680631 0.000678 BFGS: 164 09:57:38 -264.680631 0.000446 BFGS: 165 09:57:39 -264.680631 0.000421 BFGS: 166 09:57:39 -264.680631 0.000213 BFGS: 167 09:57:39 -264.680631 0.000073 BFGS: 168 09:57:39 -264.680631 0.000042 BFGS: 169 09:57:39 -264.680631 0.000035 BFGS: 170 09:57:39 -264.680631 0.000028 BFGS: 171 09:57:39 -264.680631 0.000014 BFGS: 172 09:57:40 -264.680631 0.000004 BFGS: 173 09:57:40 -264.680631 0.000002 BFGS: 174 09:57:40 -264.680631 0.000000 BFGS: 175 09:57:40 -264.680631 0.000000 BFGS: 176 09:57:40 -264.680631 0.000000 BFGS: 177 09:57:40 -264.680631 0.000000 BFGS: 178 09:57:40 -264.680631 0.000000 BFGS: 179 09:57:40 -264.680631 0.000000 Minimization converged after 179 steps. Maximum force component: 4.890087798234412e-09 eV/Angstrom Maximum stress component: 1.8063085122882438e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B'] basis = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.38071286 0.38071286 0.32252011] [0.61928714 0.61928714 0.32252011] [0.11928714 0.88071286 0.82252011] [0.88071286 0.11928714 0.82252011] [0.61928714 0.38071286 0.67747989] [0.38071286 0.61928714 0.67747989] [0.88071286 0.88071286 0.17747989] [0.11928714 0.11928714 0.17747989] [0.28376646 0.28376646 0.58755099] [0.71623354 0.71623354 0.58755099] [0.21623354 0.78376646 0.08755099] [0.78376646 0.21623354 0.08755099] [0.71623354 0.28376646 0.41244901] [0.28376646 0.71623354 0.41244901] [0.78376646 0.78376646 0.91244901] [0.21623354 0.21623354 0.91244901] [0.81600288 0.57916606 0.38007006] [0.18399712 0.42083394 0.38007006] [0.92083394 0.31600288 0.88007006] [0.07916606 0.68399712 0.88007006] [0.18399712 0.57916606 0.61992994] [0.81600288 0.42083394 0.61992994] [0.07916606 0.31600288 0.11992994] [0.92083394 0.68399712 0.11992994] [0.68399712 0.92083394 0.11992994] [0.31600288 0.07916606 0.11992994] [0.57916606 0.18399712 0.61992994] [0.42083394 0.81600288 0.61992994] [0.31600288 0.92083394 0.88007006] [0.68399712 0.07916606 0.88007006] [0.42083394 0.18399712 0.38007006] [0.57916606 0.81600288 0.38007006] [0.74298026 0.59874441 0.0383614 ] [0.25701974 0.40125559 0.0383614 ] [0.90125559 0.24298026 0.5383614 ] [0.09874441 0.75701974 0.5383614 ] [0.25701974 0.59874441 0.9616386 ] [0.74298026 0.40125559 0.9616386 ] [0.09874441 0.24298026 0.4616386 ] [0.90125559 0.75701974 0.4616386 ] [0.75701974 0.90125559 0.4616386 ] [0.24298026 0.09874441 0.4616386 ] [0.59874441 0.25701974 0.9616386 ] [0.40125559 0.74298026 0.9616386 ] [0.24298026 0.90125559 0.5383614 ] [0.75701974 0.09874441 0.5383614 ] [0.40125559 0.25701974 0.0383614 ] [0.59874441 0.74298026 0.0383614 ]] cellpar = Cell([[9.024397171871156, -1.4946468291898103e-36, -4.291767558579208e-52], [1.7768808525282104e-36, 9.024397171871156, -9.931530116174157e-16], [1.6497629443556874e-68, -5.870838195856667e-16, 4.9903086642376815]]) forces = [[ 7.36927126e-31 1.33481140e-30 1.47624728e-30] [-8.89874265e-31 -1.15781868e-46 9.84164853e-31] [-2.31881314e-09 -2.31881314e-09 -1.20530044e-09] [ 2.31881314e-09 2.31881314e-09 -1.20530044e-09] [ 2.31881314e-09 -2.31881314e-09 -1.20530044e-09] [-2.31881314e-09 2.31881314e-09 -1.20530044e-09] [ 2.31881314e-09 -2.31881314e-09 1.20530044e-09] [-2.31881314e-09 2.31881314e-09 1.20530044e-09] [-2.31881314e-09 -2.31881314e-09 1.20530044e-09] [ 2.31881314e-09 2.31881314e-09 1.20530044e-09] [-4.52845351e-10 -4.52845351e-10 9.36228115e-10] [ 4.52845351e-10 4.52845351e-10 9.36228115e-10] [ 4.52845351e-10 -4.52845351e-10 9.36228115e-10] [-4.52845351e-10 4.52845351e-10 9.36228115e-10] [ 4.52845351e-10 -4.52845351e-10 -9.36228115e-10] [-4.52845351e-10 4.52845351e-10 -9.36228115e-10] [-4.52845351e-10 -4.52845351e-10 -9.36228115e-10] [ 4.52845351e-10 4.52845351e-10 -9.36228115e-10] [-3.87476521e-09 -4.89008780e-09 4.68563711e-09] [ 3.87476521e-09 4.89008780e-09 4.68563711e-09] [ 4.89008780e-09 -3.87476521e-09 4.68563711e-09] [-4.89008780e-09 3.87476521e-09 4.68563711e-09] [ 3.87476521e-09 -4.89008780e-09 -4.68563711e-09] [-3.87476521e-09 4.89008780e-09 -4.68563711e-09] [-4.89008780e-09 -3.87476521e-09 -4.68563711e-09] [ 4.89008780e-09 3.87476521e-09 -4.68563711e-09] [ 3.87476521e-09 4.89008780e-09 -4.68563711e-09] [-3.87476521e-09 -4.89008780e-09 -4.68563711e-09] [-4.89008780e-09 3.87476521e-09 -4.68563711e-09] [ 4.89008780e-09 -3.87476521e-09 -4.68563711e-09] [-3.87476521e-09 4.89008780e-09 4.68563711e-09] [ 3.87476521e-09 -4.89008780e-09 4.68563711e-09] [ 4.89008780e-09 3.87476521e-09 4.68563711e-09] [-4.89008780e-09 -3.87476521e-09 4.68563711e-09] [-2.62836106e-09 1.66743467e-09 -2.53405974e-09] [ 2.62836106e-09 -1.66743467e-09 -2.53405974e-09] [-1.66743467e-09 -2.62836106e-09 -2.53405974e-09] [ 1.66743467e-09 2.62836106e-09 -2.53405974e-09] [ 2.62836106e-09 1.66743467e-09 2.53405974e-09] [-2.62836106e-09 -1.66743467e-09 2.53405974e-09] [ 1.66743467e-09 -2.62836106e-09 2.53405974e-09] [-1.66743467e-09 2.62836106e-09 2.53405974e-09] [ 2.62836106e-09 -1.66743467e-09 2.53405974e-09] [-2.62836106e-09 1.66743467e-09 2.53405974e-09] [ 1.66743467e-09 2.62836106e-09 2.53405974e-09] [-1.66743467e-09 -2.62836106e-09 2.53405974e-09] [-2.62836106e-09 -1.66743467e-09 -2.53405974e-09] [ 2.62836106e-09 1.66743467e-09 -2.53405974e-09] [-1.66743467e-09 2.62836106e-09 -2.53405974e-09] [ 1.66743467e-09 -2.62836106e-09 -2.53405974e-09]] stress = [ 6.95601458e-11 6.95601458e-11 1.80630851e-10 2.79250649e-25 -4.31126725e-70 5.14071120e-64] energy per atom = -5.293612622486304 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'B', 'B'] representative atom coordinates = [[0. 0. 0. ] [0.87050686 0.87050686 0.38377229] [0.75415651 0.75415651 0.5841878 ] [0.32867604 0.08218603 0.40377966] [0.22734083 0.08146523 0.09300915]] spacegroup = 134 cell = [[8.6218, 0, 0], [0, 8.6218, 0], [0, 0, 5.0655]] ========================================= Step Time Energy fmax BFGS: 0 09:57:44 -260.172870 1.583164 BFGS: 1 09:57:44 -260.921592 1.084615 BFGS: 2 09:57:44 -261.284347 1.352979 BFGS: 3 09:57:45 -261.460310 1.167664 BFGS: 4 09:57:45 -261.577616 1.115057 BFGS: 5 09:57:45 -261.679146 1.077905 BFGS: 6 09:57:45 -261.785828 1.040523 BFGS: 7 09:57:45 -261.894624 1.004669 BFGS: 8 09:57:45 -262.005776 0.969641 BFGS: 9 09:57:45 -262.118999 0.934916 BFGS: 10 09:57:45 -262.233946 0.900158 BFGS: 11 09:57:46 -262.350290 0.865137 BFGS: 12 09:57:46 -262.467726 0.829691 BFGS: 13 09:57:46 -262.585959 0.793702 BFGS: 14 09:57:46 -262.704698 0.757085 BFGS: 15 09:57:46 -262.823644 0.719774 BFGS: 16 09:57:46 -262.942486 0.681725 BFGS: 17 09:57:46 -263.060901 0.642906 BFGS: 18 09:57:46 -263.178549 0.603298 BFGS: 19 09:57:46 -263.295073 0.590254 BFGS: 20 09:57:46 -263.410103 0.582332 BFGS: 21 09:57:46 -263.523250 0.571616 BFGS: 22 09:57:46 -263.634112 0.570665 BFGS: 23 09:57:46 -263.742272 0.574076 BFGS: 24 09:57:46 -263.847301 0.574810 BFGS: 25 09:57:46 -263.948758 0.572649 BFGS: 26 09:57:47 -264.046191 0.567321 BFGS: 27 09:57:47 -264.139135 0.558487 BFGS: 28 09:57:47 -264.227118 0.545721 BFGS: 29 09:57:47 -264.309651 0.528477 BFGS: 30 09:57:47 -264.386234 0.506035 BFGS: 31 09:57:47 -264.456349 0.477408 BFGS: 32 09:57:47 -264.519459 0.441161 BFGS: 33 09:57:47 -264.575006 0.395037 BFGS: 34 09:57:47 -264.622427 0.388660 BFGS: 35 09:57:47 -264.661249 0.405267 BFGS: 36 09:57:47 -264.689976 0.409298 BFGS: 37 09:57:47 -264.707284 0.393954 BFGS: 38 09:57:48 -264.741924 0.343295 BFGS: 39 09:57:48 -264.765661 0.304100 BFGS: 40 09:57:48 -264.790122 0.276414 BFGS: 41 09:57:48 -264.817286 0.262334 BFGS: 42 09:57:48 -264.847259 0.269809 BFGS: 43 09:57:48 -264.879652 0.300930 BFGS: 44 09:57:48 -264.913989 0.334334 BFGS: 45 09:57:48 -264.949827 0.360643 BFGS: 46 09:57:49 -264.986790 0.381470 BFGS: 47 09:57:49 -265.024562 0.397904 BFGS: 48 09:57:49 -265.062885 0.410726 BFGS: 49 09:57:49 -265.101544 0.420522 BFGS: 50 09:57:49 -265.140360 0.427751 BFGS: 51 09:57:49 -265.179182 0.432786 BFGS: 52 09:57:49 -265.217885 0.435936 BFGS: 53 09:57:49 -265.254047 0.437521 BFGS: 54 09:57:49 -265.285095 0.370385 BFGS: 55 09:57:49 -265.322749 0.301821 BFGS: 56 09:57:49 -265.347276 0.258142 BFGS: 57 09:57:50 -265.367549 0.189679 BFGS: 58 09:57:50 -265.384550 0.108077 BFGS: 59 09:57:50 -265.392517 0.090983 BFGS: 60 09:57:50 -265.397722 0.052802 BFGS: 61 09:57:50 -265.398811 0.029482 BFGS: 62 09:57:50 -265.399036 0.025751 BFGS: 63 09:57:50 -265.399090 0.024467 BFGS: 64 09:57:50 -265.399125 0.023607 BFGS: 65 09:57:50 -265.399170 0.022768 BFGS: 66 09:57:50 -265.399252 0.021768 BFGS: 67 09:57:50 -265.399400 0.020763 BFGS: 68 09:57:51 -265.399673 0.026906 BFGS: 69 09:57:51 -265.400193 0.037142 BFGS: 70 09:57:51 -265.401068 0.045680 BFGS: 71 09:57:51 -265.402019 0.048650 BFGS: 72 09:57:51 -265.403047 0.048271 BFGS: 73 09:57:51 -265.404112 0.045733 BFGS: 74 09:57:51 -265.405171 0.046799 BFGS: 75 09:57:51 -265.406181 0.046333 BFGS: 76 09:57:51 -265.407103 0.043517 BFGS: 77 09:57:51 -265.407900 0.038543 BFGS: 78 09:57:51 -265.408538 0.031514 BFGS: 79 09:57:51 -265.408990 0.022363 BFGS: 80 09:57:51 -265.409224 0.010562 BFGS: 81 09:57:51 -265.409252 0.003525 BFGS: 82 09:57:52 -265.409255 0.001794 BFGS: 83 09:57:52 -265.409256 0.000352 BFGS: 84 09:57:52 -265.409256 0.000211 BFGS: 85 09:57:52 -265.409256 0.000081 BFGS: 86 09:57:52 -265.409256 0.000039 BFGS: 87 09:57:52 -265.409256 0.000019 BFGS: 88 09:57:52 -265.409256 0.000008 BFGS: 89 09:57:52 -265.409256 0.000003 BFGS: 90 09:57:52 -265.409256 0.000001 BFGS: 91 09:57:52 -265.409256 0.000000 BFGS: 92 09:57:52 -265.409256 0.000000 BFGS: 93 09:57:52 -265.409256 0.000000 BFGS: 94 09:57:52 -265.409256 0.000000 Minimization converged after 94 steps. Maximum force component: 3.8798663301239925e-09 eV/Angstrom Maximum stress component: 1.5773172495517887e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B'] basis = [[0.00000000e+00 0.00000000e+00 3.86401665e-32] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [8.59394936e-01 8.59394936e-01 4.38153652e-01] [1.40605064e-01 1.40605064e-01 4.38153652e-01] [6.40605064e-01 3.59394936e-01 9.38153652e-01] [3.59394936e-01 6.40605064e-01 9.38153652e-01] [1.40605064e-01 8.59394936e-01 5.61846348e-01] [8.59394936e-01 1.40605064e-01 5.61846348e-01] [3.59394936e-01 3.59394936e-01 6.18463478e-02] [6.40605064e-01 6.40605064e-01 6.18463478e-02] [7.27736804e-01 7.27736804e-01 5.81687261e-01] [2.72263196e-01 2.72263196e-01 5.81687261e-01] [7.72263196e-01 2.27736804e-01 8.16872612e-02] [2.27736804e-01 7.72263196e-01 8.16872612e-02] [2.72263196e-01 7.27736804e-01 4.18312739e-01] [7.27736804e-01 2.72263196e-01 4.18312739e-01] [2.27736804e-01 2.27736804e-01 9.18312739e-01] [7.72263196e-01 7.72263196e-01 9.18312739e-01] [3.46104223e-01 9.59058039e-02 4.13255887e-01] [6.53895777e-01 9.04094196e-01 4.13255887e-01] [4.04094196e-01 8.46104223e-01 9.13255887e-01] [5.95905804e-01 1.53895777e-01 9.13255887e-01] [6.53895777e-01 9.59058039e-02 5.86744113e-01] [3.46104223e-01 9.04094196e-01 5.86744113e-01] [5.95905804e-01 8.46104223e-01 8.67441133e-02] [4.04094196e-01 1.53895777e-01 8.67441133e-02] [1.53895777e-01 4.04094196e-01 8.67441133e-02] [8.46104223e-01 5.95905804e-01 8.67441133e-02] [9.59058039e-02 6.53895777e-01 5.86744113e-01] [9.04094196e-01 3.46104223e-01 5.86744113e-01] [8.46104223e-01 4.04094196e-01 9.13255887e-01] [1.53895777e-01 5.95905804e-01 9.13255887e-01] [9.04094196e-01 6.53895777e-01 4.13255887e-01] [9.59058039e-02 3.46104223e-01 4.13255887e-01] [2.10076737e-01 6.06249580e-02 1.41512723e-01] [7.89923263e-01 9.39375042e-01 1.41512723e-01] [4.39375042e-01 7.10076737e-01 6.41512723e-01] [5.60624958e-01 2.89923263e-01 6.41512723e-01] [7.89923263e-01 6.06249580e-02 8.58487277e-01] [2.10076737e-01 9.39375042e-01 8.58487277e-01] [5.60624958e-01 7.10076737e-01 3.58487277e-01] [4.39375042e-01 2.89923263e-01 3.58487277e-01] [2.89923263e-01 4.39375042e-01 3.58487277e-01] [7.10076737e-01 5.60624958e-01 3.58487277e-01] [6.06249580e-02 7.89923263e-01 8.58487277e-01] [9.39375042e-01 2.10076737e-01 8.58487277e-01] [7.10076737e-01 4.39375042e-01 6.41512723e-01] [2.89923263e-01 5.60624958e-01 6.41512723e-01] [9.39375042e-01 7.89923263e-01 1.41512723e-01] [6.06249580e-02 2.10076737e-01 1.41512723e-01]] cellpar = Cell([[8.552630330628828, -1.8883921577493333e-36, 1.1282869047113978e-38], [7.224870647768732e-37, 8.552630330628848, -3.242436241403787e-18], [-1.9599810566724547e-37, -1.846337623235475e-18, 5.243082598138343]]) forces = [[-4.07361428e-69 -1.05419308e-31 -1.29251965e-31] [-8.52628459e-69 -1.58128962e-31 -1.29251965e-31] [ 1.07586259e-09 1.07586259e-09 -1.59447788e-09] [-1.07586259e-09 -1.07586259e-09 -1.59447788e-09] [-1.07586259e-09 1.07586259e-09 -1.59447788e-09] [ 1.07586259e-09 -1.07586259e-09 -1.59447788e-09] [-1.07586259e-09 1.07586259e-09 1.59447788e-09] [ 1.07586259e-09 -1.07586259e-09 1.59447788e-09] [ 1.07586259e-09 1.07586259e-09 1.59447788e-09] [-1.07586259e-09 -1.07586259e-09 1.59447788e-09] [-2.27235624e-09 -2.27235624e-09 -3.87986633e-09] [ 2.27235624e-09 2.27235624e-09 -3.87986633e-09] [ 2.27235624e-09 -2.27235624e-09 -3.87986633e-09] [-2.27235624e-09 2.27235624e-09 -3.87986633e-09] [ 2.27235624e-09 -2.27235624e-09 3.87986633e-09] [-2.27235624e-09 2.27235624e-09 3.87986633e-09] [-2.27235624e-09 -2.27235624e-09 3.87986633e-09] [ 2.27235624e-09 2.27235624e-09 3.87986633e-09] [ 5.12124534e-10 1.08166433e-09 2.87273661e-09] [-5.12124534e-10 -1.08166433e-09 2.87273661e-09] [-1.08166433e-09 5.12124534e-10 2.87273661e-09] [ 1.08166433e-09 -5.12124534e-10 2.87273661e-09] [-5.12124534e-10 1.08166433e-09 -2.87273661e-09] [ 5.12124534e-10 -1.08166433e-09 -2.87273661e-09] [ 1.08166433e-09 5.12124534e-10 -2.87273661e-09] [-1.08166433e-09 -5.12124534e-10 -2.87273661e-09] [-5.12124534e-10 -1.08166433e-09 -2.87273661e-09] [ 5.12124534e-10 1.08166433e-09 -2.87273661e-09] [ 1.08166433e-09 -5.12124534e-10 -2.87273661e-09] [-1.08166433e-09 5.12124534e-10 -2.87273661e-09] [ 5.12124534e-10 -1.08166433e-09 2.87273661e-09] [-5.12124534e-10 1.08166433e-09 2.87273661e-09] [-1.08166433e-09 -5.12124534e-10 2.87273661e-09] [ 1.08166433e-09 5.12124534e-10 2.87273661e-09] [-1.80337254e-09 3.71390724e-09 -1.02635224e-09] [ 1.80337254e-09 -3.71390724e-09 -1.02635224e-09] [-3.71390724e-09 -1.80337254e-09 -1.02635224e-09] [ 3.71390724e-09 1.80337254e-09 -1.02635224e-09] [ 1.80337254e-09 3.71390724e-09 1.02635224e-09] [-1.80337254e-09 -3.71390724e-09 1.02635224e-09] [ 3.71390724e-09 -1.80337254e-09 1.02635224e-09] [-3.71390724e-09 1.80337254e-09 1.02635224e-09] [ 1.80337254e-09 -3.71390724e-09 1.02635224e-09] [-1.80337254e-09 3.71390724e-09 1.02635224e-09] [ 3.71390724e-09 1.80337254e-09 1.02635224e-09] [-3.71390724e-09 -1.80337254e-09 1.02635224e-09] [-1.80337254e-09 -3.71390724e-09 -1.02635224e-09] [ 1.80337254e-09 3.71390724e-09 -1.02635224e-09] [-3.71390724e-09 1.80337254e-09 -1.02635224e-09] [ 3.71390724e-09 -1.80337254e-09 -1.02635224e-09]] stress = [ 1.57731725e-10 1.57731725e-10 -1.89974431e-11 -4.10708929e-27 8.79597603e-33 -4.70497766e-49] energy per atom = -5.308185127383665 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1