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 16:55:47 -72.471341 10.8086 BFGS: 1 16:55:47 -78.235777 13.9887 BFGS: 2 16:55:47 -83.519034 13.0592 BFGS: 3 16:55:47 -88.266904 11.3348 BFGS: 4 16:55:47 -91.574126 8.4679 BFGS: 5 16:55:47 -93.503001 7.3116 BFGS: 6 16:55:47 -95.563753 7.6361 BFGS: 7 16:55:47 -97.476035 7.2467 BFGS: 8 16:55:47 -99.158094 6.4111 BFGS: 9 16:55:47 -100.525477 5.2523 BFGS: 10 16:55:47 -101.464699 3.9634 BFGS: 11 16:55:47 -102.041683 3.5820 BFGS: 12 16:55:48 -102.339488 3.7095 BFGS: 13 16:55:48 -102.533375 3.4590 BFGS: 14 16:55:48 -102.842468 3.1722 BFGS: 15 16:55:48 -103.148572 3.0827 BFGS: 16 16:55:48 -103.427856 3.2230 BFGS: 17 16:55:48 -103.692971 3.0123 BFGS: 18 16:55:48 -103.951777 3.0706 BFGS: 19 16:55:48 -104.200580 3.0183 BFGS: 20 16:55:48 -104.430467 3.7500 BFGS: 21 16:55:48 -104.586895 3.7550 BFGS: 22 16:55:48 -104.724680 2.6240 BFGS: 23 16:55:48 -104.873737 2.5518 BFGS: 24 16:55:48 -105.011929 1.7620 BFGS: 25 16:55:48 -105.064992 0.9311 BFGS: 26 16:55:48 -105.085449 0.3581 BFGS: 27 16:55:48 -105.088772 0.2792 BFGS: 28 16:55:48 -105.091672 0.3136 BFGS: 29 16:55:48 -105.094615 0.1704 BFGS: 30 16:55:48 -105.095028 0.0627 BFGS: 31 16:55:48 -105.095091 0.0218 BFGS: 32 16:55:48 -105.095125 0.0174 BFGS: 33 16:55:48 -105.095174 0.0296 BFGS: 34 16:55:48 -105.095211 0.0375 BFGS: 35 16:55:49 -105.095249 0.0346 BFGS: 36 16:55:49 -105.095310 0.0230 BFGS: 37 16:55:49 -105.095437 0.0444 BFGS: 38 16:55:49 -105.095667 0.0704 BFGS: 39 16:55:49 -105.095979 0.0694 BFGS: 40 16:55:49 -105.096255 0.0730 BFGS: 41 16:55:49 -105.096466 0.0578 BFGS: 42 16:55:49 -105.096730 0.0771 BFGS: 43 16:55:49 -105.097287 0.1519 BFGS: 44 16:55:49 -105.098380 0.2323 BFGS: 45 16:55:49 -105.099503 0.2663 BFGS: 46 16:55:49 -105.100668 0.2750 BFGS: 47 16:55:49 -105.101832 0.2681 BFGS: 48 16:55:49 -105.102953 0.2510 BFGS: 49 16:55:49 -105.103994 0.2270 BFGS: 50 16:55:50 -105.104927 0.1982 BFGS: 51 16:55:50 -105.105732 0.1662 BFGS: 52 16:55:50 -105.106396 0.1319 BFGS: 53 16:55:50 -105.106912 0.0961 BFGS: 54 16:55:50 -105.107298 0.0599 BFGS: 55 16:55:50 -105.107533 0.0321 BFGS: 56 16:55:50 -105.107637 0.0203 BFGS: 57 16:55:50 -105.107647 0.0194 BFGS: 58 16:55:50 -105.107666 0.0193 BFGS: 59 16:55:50 -105.107719 0.0179 BFGS: 60 16:55:50 -105.107845 0.0168 BFGS: 61 16:55:50 -105.108085 0.0237 BFGS: 62 16:55:50 -105.108397 0.0372 BFGS: 63 16:55:50 -105.108776 0.0527 BFGS: 64 16:55:50 -105.109211 0.0667 BFGS: 65 16:55:50 -105.109689 0.0794 BFGS: 66 16:55:50 -105.110202 0.0906 BFGS: 67 16:55:50 -105.110745 0.1008 BFGS: 68 16:55:51 -105.111312 0.1099 BFGS: 69 16:55:51 -105.111901 0.1182 BFGS: 70 16:55:51 -105.112508 0.1258 BFGS: 71 16:55:51 -105.113132 0.1329 BFGS: 72 16:55:51 -105.113772 0.1395 BFGS: 73 16:55:51 -105.114424 0.1457 BFGS: 74 16:55:51 -105.115090 0.1516 BFGS: 75 16:55:51 -105.115767 0.1571 BFGS: 76 16:55:51 -105.116454 0.1624 BFGS: 77 16:55:51 -105.117151 0.1675 BFGS: 78 16:55:51 -105.117857 0.1724 BFGS: 79 16:55:51 -105.118572 0.1771 BFGS: 80 16:55:51 -105.119294 0.1816 BFGS: 81 16:55:51 -105.120024 0.1859 BFGS: 82 16:55:51 -105.120761 0.1901 BFGS: 83 16:55:51 -105.121504 0.1942 BFGS: 84 16:55:51 -105.122253 0.1981 BFGS: 85 16:55:52 -105.123006 0.2010 BFGS: 86 16:55:52 -105.123972 0.2143 BFGS: 87 16:55:52 -105.124858 0.2283 BFGS: 88 16:55:52 -105.125731 0.2340 BFGS: 89 16:55:52 -105.126588 0.2397 BFGS: 90 16:55:52 -105.127444 0.2423 BFGS: 91 16:55:52 -105.128296 0.2443 BFGS: 92 16:55:52 -105.129150 0.2444 BFGS: 93 16:55:52 -105.130002 0.2432 BFGS: 94 16:55:52 -105.130851 0.2401 BFGS: 95 16:55:52 -105.131692 0.2349 BFGS: 96 16:55:52 -105.132519 0.2268 BFGS: 97 16:55:52 -105.133320 0.2151 BFGS: 98 16:55:52 -105.134079 0.1986 BFGS: 99 16:55:52 -105.134770 0.1752 BFGS: 100 16:55:52 -105.135355 0.1414 BFGS: 101 16:55:52 -105.135763 0.0882 BFGS: 102 16:55:52 -105.135868 0.0390 BFGS: 103 16:55:52 -105.135898 0.0169 BFGS: 104 16:55:52 -105.135922 0.0105 BFGS: 105 16:55:52 -105.135927 0.0077 BFGS: 106 16:55:52 -105.135929 0.0031 BFGS: 107 16:55:52 -105.135929 0.0007 BFGS: 108 16:55:53 -105.135929 0.0001 BFGS: 109 16:55:53 -105.135929 0.0001 BFGS: 110 16:55:53 -105.135929 0.0000 BFGS: 111 16:55:53 -105.135929 0.0000 BFGS: 112 16:55:53 -105.135929 0.0000 BFGS: 113 16:55:53 -105.135929 0.0000 BFGS: 114 16:55:53 -105.135929 0.0000 BFGS: 115 16:55:53 -105.135929 0.0000 BFGS: 116 16:55:53 -105.135929 0.0000 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