element(s): ['B', 'H'] AFLOW prototype label: A5B9_tI28_107_ad_acd Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.3608', '0.73708021', '0.22726257', '0.44663251', '0.3704014', '0.3526272', '0.828258', '0.019485044', '0.66744157', '0.043663984'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'H', 'H', 'H'] representative atom coordinates = [[0. 0. 0.22726257] [0.828258 0. 0.01948504] [0. 0. 0.44663251] [0.3704014 0.3704014 0.3526272 ] [0.66744157 0. 0.04366398]] spacegroup = 107 cell = [[7.3608, 0, 0], [0, 7.3608, 0], [0, 0, 5.4255]] ========================================= Step Time Energy fmax BFGS: 0 11:13:03 -72.471341 10.808564 BFGS: 1 11:13:04 -78.235777 13.988652 BFGS: 2 11:13:04 -83.519034 13.059169 BFGS: 3 11:13:04 -88.266904 11.334768 BFGS: 4 11:13:04 -91.574126 8.467902 BFGS: 5 11:13:04 -93.503001 7.311584 BFGS: 6 11:13:04 -95.563753 7.636108 BFGS: 7 11:13:04 -97.476035 7.246660 BFGS: 8 11:13:04 -99.158094 6.411136 BFGS: 9 11:13:04 -100.525477 5.252326 BFGS: 10 11:13:04 -101.464699 3.963356 BFGS: 11 11:13:04 -102.041683 3.581997 BFGS: 12 11:13:05 -102.339488 3.709536 BFGS: 13 11:13:05 -102.533375 3.458994 BFGS: 14 11:13:05 -102.842468 3.172177 BFGS: 15 11:13:05 -103.148572 3.082650 BFGS: 16 11:13:05 -103.427856 3.223043 BFGS: 17 11:13:05 -103.692971 3.012287 BFGS: 18 11:13:05 -103.951777 3.070552 BFGS: 19 11:13:05 -104.200580 3.018301 BFGS: 20 11:13:05 -104.430467 3.749956 BFGS: 21 11:13:05 -104.586895 3.755002 BFGS: 22 11:13:05 -104.724680 2.623999 BFGS: 23 11:13:05 -104.873737 2.551758 BFGS: 24 11:13:05 -105.011929 1.761986 BFGS: 25 11:13:05 -105.064992 0.931147 BFGS: 26 11:13:05 -105.085449 0.358099 BFGS: 27 11:13:05 -105.088772 0.279228 BFGS: 28 11:13:05 -105.091672 0.313626 BFGS: 29 11:13:05 -105.094615 0.170436 BFGS: 30 11:13:06 -105.095028 0.062749 BFGS: 31 11:13:06 -105.095091 0.021759 BFGS: 32 11:13:06 -105.095125 0.017446 BFGS: 33 11:13:06 -105.095174 0.029564 BFGS: 34 11:13:06 -105.095211 0.037484 BFGS: 35 11:13:06 -105.095249 0.034613 BFGS: 36 11:13:06 -105.095310 0.022996 BFGS: 37 11:13:06 -105.095437 0.044441 BFGS: 38 11:13:06 -105.095667 0.070439 BFGS: 39 11:13:06 -105.095979 0.069417 BFGS: 40 11:13:07 -105.096255 0.072984 BFGS: 41 11:13:07 -105.096466 0.057756 BFGS: 42 11:13:07 -105.096730 0.077092 BFGS: 43 11:13:07 -105.097287 0.151928 BFGS: 44 11:13:07 -105.098380 0.232274 BFGS: 45 11:13:07 -105.099503 0.266337 BFGS: 46 11:13:07 -105.100668 0.275004 BFGS: 47 11:13:07 -105.101832 0.268117 BFGS: 48 11:13:07 -105.102953 0.251004 BFGS: 49 11:13:08 -105.103994 0.226973 BFGS: 50 11:13:08 -105.104927 0.198199 BFGS: 51 11:13:08 -105.105732 0.166153 BFGS: 52 11:13:08 -105.106396 0.131868 BFGS: 53 11:13:08 -105.106912 0.096128 BFGS: 54 11:13:08 -105.107298 0.059853 BFGS: 55 11:13:08 -105.107533 0.032081 BFGS: 56 11:13:08 -105.107637 0.020273 BFGS: 57 11:13:08 -105.107647 0.019434 BFGS: 58 11:13:08 -105.107666 0.019341 BFGS: 59 11:13:08 -105.107719 0.017864 BFGS: 60 11:13:09 -105.107845 0.016819 BFGS: 61 11:13:09 -105.108085 0.023687 BFGS: 62 11:13:09 -105.108397 0.037239 BFGS: 63 11:13:09 -105.108776 0.052699 BFGS: 64 11:13:09 -105.109211 0.066684 BFGS: 65 11:13:09 -105.109689 0.079360 BFGS: 66 11:13:09 -105.110202 0.090631 BFGS: 67 11:13:09 -105.110745 0.100755 BFGS: 68 11:13:09 -105.111312 0.109886 BFGS: 69 11:13:09 -105.111901 0.118207 BFGS: 70 11:13:09 -105.112508 0.125848 BFGS: 71 11:13:09 -105.113132 0.132926 BFGS: 72 11:13:10 -105.113772 0.139529 BFGS: 73 11:13:10 -105.114424 0.145731 BFGS: 74 11:13:10 -105.115090 0.151588 BFGS: 75 11:13:10 -105.115767 0.157148 BFGS: 76 11:13:10 -105.116454 0.162449 BFGS: 77 11:13:10 -105.117151 0.167521 BFGS: 78 11:13:10 -105.117857 0.172387 BFGS: 79 11:13:10 -105.118572 0.177068 BFGS: 80 11:13:10 -105.119294 0.181577 BFGS: 81 11:13:10 -105.120024 0.185926 BFGS: 82 11:13:10 -105.120761 0.190123 BFGS: 83 11:13:10 -105.121504 0.194172 BFGS: 84 11:13:10 -105.122253 0.198075 BFGS: 85 11:13:10 -105.123006 0.200953 BFGS: 86 11:13:10 -105.123972 0.214347 BFGS: 87 11:13:11 -105.124858 0.228330 BFGS: 88 11:13:11 -105.125731 0.234014 BFGS: 89 11:13:11 -105.126588 0.239698 BFGS: 90 11:13:11 -105.127444 0.242346 BFGS: 91 11:13:11 -105.128296 0.244313 BFGS: 92 11:13:11 -105.129150 0.244396 BFGS: 93 11:13:11 -105.130002 0.243235 BFGS: 94 11:13:11 -105.130851 0.240084 BFGS: 95 11:13:11 -105.131692 0.234868 BFGS: 96 11:13:11 -105.132519 0.226776 BFGS: 97 11:13:11 -105.133320 0.215137 BFGS: 98 11:13:12 -105.134079 0.198576 BFGS: 99 11:13:12 -105.134770 0.175227 BFGS: 100 11:13:12 -105.135355 0.141372 BFGS: 101 11:13:12 -105.135763 0.088155 BFGS: 102 11:13:12 -105.135868 0.038997 BFGS: 103 11:13:12 -105.135898 0.016910 BFGS: 104 11:13:12 -105.135922 0.010490 BFGS: 105 11:13:12 -105.135927 0.007686 BFGS: 106 11:13:12 -105.135929 0.003050 BFGS: 107 11:13:12 -105.135929 0.000726 BFGS: 108 11:13:12 -105.135929 0.000141 BFGS: 109 11:13:12 -105.135929 0.000124 BFGS: 110 11:13:13 -105.135929 0.000021 BFGS: 111 11:13:13 -105.135929 0.000012 BFGS: 112 11:13:13 -105.135929 0.000004 BFGS: 113 11:13:13 -105.135929 0.000000 BFGS: 114 11:13:13 -105.135929 0.000000 BFGS: 115 11:13:13 -105.135929 0.000000 BFGS: 116 11:13:13 -105.135929 0.000000 Minimization converged after 116 steps. Maximum force component: 9.646798861258529e-09 eV/Angstrom Maximum stress component: 1.2915352886780848e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'] basis = [[2.07805806e-33 8.60241416e-33 2.88133123e-01] [5.00000000e-01 5.00000000e-01 7.88133123e-01] [7.98973825e-01 1.17218770e-32 9.44943252e-03] [2.01026175e-01 5.54743832e-33 9.44943252e-03] [0.00000000e+00 7.98973825e-01 9.44943252e-03] [0.00000000e+00 2.01026175e-01 9.44943252e-03] [2.98973825e-01 5.00000000e-01 5.09449433e-01] [7.01026175e-01 5.00000000e-01 5.09449433e-01] [5.00000000e-01 2.98973825e-01 5.09449433e-01] [5.00000000e-01 7.01026175e-01 5.09449433e-01] [0.00000000e+00 0.00000000e+00 5.22012841e-01] [5.00000000e-01 5.00000000e-01 2.20128411e-02] [3.07656173e-01 3.07656173e-01 2.97826696e-01] [6.92343827e-01 6.92343827e-01 2.97826696e-01] [6.92343827e-01 3.07656173e-01 2.97826696e-01] [3.07656173e-01 6.92343827e-01 2.97826696e-01] [8.07656173e-01 8.07656173e-01 7.97826696e-01] [1.92343827e-01 1.92343827e-01 7.97826696e-01] [1.92343827e-01 8.07656173e-01 7.97826696e-01] [8.07656173e-01 1.92343827e-01 7.97826696e-01] [6.51958588e-01 8.78266706e-33 7.44373788e-02] [3.48041412e-01 1.49485593e-32 7.44373788e-02] [2.74798451e-33 6.51958588e-01 7.44373788e-02] [0.00000000e+00 3.48041412e-01 7.44373788e-02] [1.51958588e-01 5.00000000e-01 5.74437379e-01] [8.48041412e-01 5.00000000e-01 5.74437379e-01] [5.00000000e-01 1.51958588e-01 5.74437379e-01] [5.00000000e-01 8.48041412e-01 5.74437379e-01]] cellpar = Cell([[7.746334326169425, -2.840664415393512e-35, -1.5051624143491447e-36], [4.411487750798153e-36, 7.746334326169414, 6.438866296452443e-18], [1.2433819152084751e-35, 5.582383298966523e-18, 4.950760044736036]]) forces = [[-6.11078031e-30 -1.08744924e-26 -9.64679886e-09] [-4.58308523e-30 -1.08744924e-26 -9.64679886e-09] [ 4.85428782e-10 2.15790640e-27 1.91374834e-09] [-4.85428782e-10 2.15790640e-27 1.91374834e-09] [-1.22215606e-29 4.85428782e-10 1.91374834e-09] [ 1.90961885e-29 -4.85428782e-10 1.91374834e-09] [ 4.85428782e-10 2.15790640e-27 1.91374834e-09] [-4.85428782e-10 2.15790640e-27 1.91374834e-09] [-6.11078031e-30 4.85428782e-10 1.91374834e-09] [ 1.83323409e-29 -4.85428782e-10 1.91374834e-09] [-2.50637474e-31 4.29337646e-27 3.80759892e-09] [-2.86442827e-31 4.29337646e-27 3.80759892e-09] [-1.19543606e-10 -1.19543606e-10 -7.05134987e-11] [ 1.19543606e-10 1.19543606e-10 -7.05134987e-11] [ 1.19543606e-10 -1.19543606e-10 -7.05134987e-11] [-1.19543606e-10 1.19543606e-10 -7.05134987e-11] [-1.19543606e-10 -1.19543606e-10 -7.05134987e-11] [ 1.19543606e-10 1.19543606e-10 -7.05134987e-11] [ 1.19543606e-10 -1.19543606e-10 -7.05134987e-11] [-1.19543606e-10 1.19543606e-10 -7.05134987e-11] [ 7.11069570e-11 -4.32451514e-28 -3.83436762e-10] [-7.11069570e-11 -4.32260552e-28 -3.83436762e-10] [ 1.07416060e-31 7.11069570e-11 -3.83436762e-10] [-5.96755890e-33 -7.11069570e-11 -3.83436762e-10] [ 7.11069570e-11 -4.32451514e-28 -3.83436762e-10] [-7.11069570e-11 -4.32260552e-28 -3.83436762e-10] [ 9.54809423e-32 7.11069570e-11 -3.83436762e-10] [-4.77404712e-32 -7.11069570e-11 -3.83436762e-10]] stress = [ 1.25276400e-12 1.25276400e-12 1.29153529e-11 -3.51126746e-28 1.01029043e-47 -1.81200418e-64] energy per atom = -3.7465471909545873 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0