element(s): ['B', 'H'] AFLOW prototype label: A3B5_oC64_36_2a2b_2a4b Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.9141', '1.2418974', '1.1514638', '0.76124269', '0.31998152', '0.70340368', '0.13880416', '0.6838337', '0.42085684', '0.58942058', '0.09521545', '0.89608859', '0.92412703', '0.31987217', '0.32146366', '0.29312319', '0.21059253', '0.79597957', '0.9695402', '0.40465214', '0.68180843', '0.74817249', '0.2085804', '0.37919244', '0.26915666', '0.070572344', '0.83006535', '0.92770806', '0.18520143'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'B', 'H', 'H', 'H', 'H', 'H', 'H'] representative atom coordinates = [[0. 0.76124269 0.31998152] [0. 0.70340368 0.13880416] [0.89608859 0.92412703 0.31987217] [0.32146366 0.29312319 0.21059253] [0. 0.6838337 0.42085684] [0. 0.58942058 0.09521545] [0.79597957 0.9695402 0.40465214] [0.68180843 0.74817249 0.2085804 ] [0.37919244 0.26915666 0.07057234] [0.83006535 0.92770806 0.18520143]] spacegroup = 36 cell = [[7.9141, 0, 0], [0, 9.8285, 0], [0, 0, 9.1128]] ========================================= Step Time Energy fmax BFGS: 0 09:07:50 -182.632695 15.275766 BFGS: 1 09:07:50 -197.900767 9.202266 BFGS: 2 09:07:50 -206.702223 11.616921 BFGS: 3 09:07:50 -213.461083 6.472701 BFGS: 4 09:07:51 -219.820960 5.150174 BFGS: 5 09:07:51 -225.813465 9.690876 BFGS: 6 09:07:51 -231.052572 4.057240 BFGS: 7 09:07:51 -235.240050 4.002880 BFGS: 8 09:07:51 -238.806364 3.246399 BFGS: 9 09:07:51 -241.717404 4.734887 BFGS: 10 09:07:51 -244.367466 2.653356 BFGS: 11 09:07:51 -245.539385 5.024452 BFGS: 12 09:07:51 -247.076533 4.131304 BFGS: 13 09:07:51 -248.012586 3.813341 BFGS: 14 09:07:51 -249.081984 2.690511 BFGS: 15 09:07:51 -249.796738 3.092058 BFGS: 16 09:07:51 -250.548934 2.832868 BFGS: 17 09:07:51 -251.190111 2.091090 BFGS: 18 09:07:51 -251.693645 1.785913 BFGS: 19 09:07:51 -252.126452 1.265255 BFGS: 20 09:07:51 -252.462228 1.334561 BFGS: 21 09:07:51 -252.703132 1.483438 BFGS: 22 09:07:51 -252.819751 1.497732 BFGS: 23 09:07:51 -252.927139 1.066623 BFGS: 24 09:07:52 -252.986824 0.607471 BFGS: 25 09:07:52 -253.012294 0.409130 BFGS: 26 09:07:52 -253.030581 0.307208 BFGS: 27 09:07:52 -253.043863 0.258252 BFGS: 28 09:07:52 -253.053995 0.247754 BFGS: 29 09:07:52 -253.062351 0.244597 BFGS: 30 09:07:52 -253.069063 0.215969 BFGS: 31 09:07:52 -253.073302 0.123648 BFGS: 32 09:07:52 -253.075340 0.067871 BFGS: 33 09:07:52 -253.076478 0.049058 BFGS: 34 09:07:52 -253.077401 0.075075 BFGS: 35 09:07:52 -253.078420 0.079721 BFGS: 36 09:07:53 -253.079130 0.062166 BFGS: 37 09:07:53 -253.079519 0.032295 BFGS: 38 09:07:53 -253.079702 0.029296 BFGS: 39 09:07:53 -253.079926 0.032242 BFGS: 40 09:07:53 -253.080233 0.038924 BFGS: 41 09:07:53 -253.080651 0.038867 BFGS: 42 09:07:53 -253.081042 0.041801 BFGS: 43 09:07:53 -253.081298 0.030603 BFGS: 44 09:07:53 -253.081457 0.031013 BFGS: 45 09:07:53 -253.081631 0.029556 BFGS: 46 09:07:53 -253.081958 0.049507 BFGS: 47 09:07:54 -253.082657 0.092005 BFGS: 48 09:07:54 -253.084120 0.139028 BFGS: 49 09:07:54 -253.086786 0.172617 BFGS: 50 09:07:54 -253.090373 0.176695 BFGS: 51 09:07:54 -253.093741 0.171258 BFGS: 52 09:07:54 -253.097107 0.200682 BFGS: 53 09:07:54 -253.101569 0.212977 BFGS: 54 09:07:54 -253.107704 0.190167 BFGS: 55 09:07:55 -253.114077 0.204845 BFGS: 56 09:07:55 -253.120403 0.162652 BFGS: 57 09:07:55 -253.124468 0.169439 BFGS: 58 09:07:55 -253.124991 0.215996 BFGS: 59 09:07:55 -253.129689 0.167520 BFGS: 60 09:07:55 -253.132481 0.134442 BFGS: 61 09:07:55 -253.134152 0.061242 BFGS: 62 09:07:55 -253.135881 0.050339 BFGS: 63 09:07:55 -253.137552 0.041402 BFGS: 64 09:07:55 -253.138373 0.038949 BFGS: 65 09:07:55 -253.138686 0.050022 BFGS: 66 09:07:55 -253.138845 0.023908 BFGS: 67 09:07:55 -253.139012 0.023506 BFGS: 68 09:07:55 -253.139107 0.025606 BFGS: 69 09:07:56 -253.139214 0.020601 BFGS: 70 09:07:56 -253.139377 0.016672 BFGS: 71 09:07:56 -253.139593 0.026269 BFGS: 72 09:07:56 -253.139893 0.032865 BFGS: 73 09:07:56 -253.140246 0.030976 BFGS: 74 09:07:56 -253.140649 0.037480 BFGS: 75 09:07:56 -253.141214 0.050426 BFGS: 76 09:07:56 -253.142280 0.064444 BFGS: 77 09:07:56 -253.143760 0.069703 BFGS: 78 09:07:56 -253.145460 0.071990 BFGS: 79 09:07:56 -253.147296 0.081914 BFGS: 80 09:07:56 -253.148996 0.084830 BFGS: 81 09:07:56 -253.151071 0.087452 BFGS: 82 09:07:57 -253.152931 0.087442 BFGS: 83 09:07:57 -253.155001 0.086378 BFGS: 84 09:07:57 -253.156902 0.083944 BFGS: 85 09:07:57 -253.158964 0.080820 BFGS: 86 09:07:57 -253.160811 0.076866 BFGS: 87 09:07:57 -253.162756 0.072482 BFGS: 88 09:07:57 -253.164610 0.065764 BFGS: 89 09:07:57 -253.166413 0.059253 BFGS: 90 09:07:57 -253.168049 0.055946 BFGS: 91 09:07:57 -253.169723 0.050991 BFGS: 92 09:07:57 -253.171036 0.053492 BFGS: 93 09:07:57 -253.172559 0.047559 BFGS: 94 09:07:58 -253.173658 0.044682 BFGS: 95 09:07:58 -253.174783 0.040730 BFGS: 96 09:07:58 -253.175712 0.042442 BFGS: 97 09:07:58 -253.176584 0.042238 BFGS: 98 09:07:58 -253.177327 0.042367 BFGS: 99 09:07:58 -253.178103 0.048496 BFGS: 100 09:07:58 -253.178662 0.043106 BFGS: 101 09:07:58 -253.179411 0.062434 BFGS: 102 09:07:58 -253.179812 0.023593 BFGS: 103 09:07:58 -253.180082 0.018844 BFGS: 104 09:07:59 -253.180194 0.016785 BFGS: 105 09:07:59 -253.180243 0.018413 BFGS: 106 09:07:59 -253.180270 0.018224 BFGS: 107 09:07:59 -253.180290 0.016550 BFGS: 108 09:07:59 -253.180317 0.013475 BFGS: 109 09:07:59 -253.180351 0.007000 BFGS: 110 09:07:59 -253.180373 0.007561 BFGS: 111 09:07:59 -253.180406 0.008128 BFGS: 112 09:08:00 -253.180433 0.008326 BFGS: 113 09:08:00 -253.180457 0.008143 BFGS: 114 09:08:00 -253.180478 0.008600 BFGS: 115 09:08:00 -253.180503 0.011045 BFGS: 116 09:08:00 -253.180538 0.010306 BFGS: 117 09:08:01 -253.180588 0.011019 BFGS: 118 09:08:01 -253.180661 0.014185 BFGS: 119 09:08:01 -253.180765 0.020233 BFGS: 120 09:08:01 -253.180912 0.030021 BFGS: 121 09:08:01 -253.181121 0.041363 BFGS: 122 09:08:02 -253.181429 0.053582 BFGS: 123 09:08:02 -253.181893 0.060135 BFGS: 124 09:08:02 -253.182564 0.065388 BFGS: 125 09:08:02 -253.183210 0.063495 BFGS: 126 09:08:02 -253.183767 0.053215 BFGS: 127 09:08:02 -253.184214 0.037713 BFGS: 128 09:08:03 -253.184546 0.020930 BFGS: 129 09:08:03 -253.184701 0.029148 BFGS: 130 09:08:03 -253.184726 0.030207 BFGS: 131 09:08:03 -253.184792 0.010820 BFGS: 132 09:08:03 -253.184814 0.006737 BFGS: 133 09:08:03 -253.184822 0.002419 BFGS: 134 09:08:04 -253.184824 0.001327 BFGS: 135 09:08:04 -253.184824 0.000994 BFGS: 136 09:08:04 -253.184825 0.000986 BFGS: 137 09:08:04 -253.184825 0.001032 BFGS: 138 09:08:04 -253.184825 0.001088 BFGS: 139 09:08:05 -253.184825 0.001148 BFGS: 140 09:08:05 -253.184825 0.001207 BFGS: 141 09:08:05 -253.184825 0.001267 BFGS: 142 09:08:05 -253.184826 0.001677 BFGS: 143 09:08:06 -253.184828 0.002690 BFGS: 144 09:08:06 -253.184831 0.004408 BFGS: 145 09:08:06 -253.184839 0.006716 BFGS: 146 09:08:06 -253.184853 0.009157 BFGS: 147 09:08:06 -253.184878 0.010426 BFGS: 148 09:08:06 -253.184912 0.009566 BFGS: 149 09:08:06 -253.184943 0.010464 BFGS: 150 09:08:06 -253.184960 0.006711 BFGS: 151 09:08:07 -253.184965 0.003114 BFGS: 152 09:08:07 -253.184966 0.000876 BFGS: 153 09:08:07 -253.184966 0.000362 BFGS: 154 09:08:07 -253.184966 0.000340 BFGS: 155 09:08:07 -253.184966 0.000335 BFGS: 156 09:08:07 -253.184966 0.000332 BFGS: 157 09:08:07 -253.184966 0.000328 BFGS: 158 09:08:07 -253.184966 0.000324 BFGS: 159 09:08:07 -253.184966 0.000519 BFGS: 160 09:08:07 -253.184967 0.000876 BFGS: 161 09:08:07 -253.184967 0.001421 BFGS: 162 09:08:07 -253.184969 0.002152 BFGS: 163 09:08:07 -253.184972 0.002819 BFGS: 164 09:08:07 -253.184977 0.002705 BFGS: 165 09:08:07 -253.184980 0.001448 BFGS: 166 09:08:08 -253.184981 0.000329 BFGS: 167 09:08:08 -253.184981 0.000016 BFGS: 168 09:08:08 -253.184981 0.000005 BFGS: 169 09:08:08 -253.184981 0.000001 BFGS: 170 09:08:08 -253.184981 0.000000 BFGS: 171 09:08:08 -253.184981 0.000000 BFGS: 172 09:08:08 -253.184981 0.000000 BFGS: 173 09:08:08 -253.184981 0.000000 Minimization converged after 173 steps. Maximum force component: 4.931453836849129e-09 eV/Angstrom Maximum stress component: 1.0593524249271069e-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', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'] basis = [[0.00000000e+00 7.34902669e-01 3.27908015e-01] [0.00000000e+00 2.65097331e-01 8.27908015e-01] [5.00000000e-01 2.34902669e-01 3.27908015e-01] [5.00000000e-01 7.65097331e-01 8.27908015e-01] [8.44475142e-35 7.04747553e-01 8.18297064e-02] [0.00000000e+00 2.95252447e-01 5.81829706e-01] [5.00000000e-01 2.04747553e-01 8.18297064e-02] [5.00000000e-01 7.95252447e-01 5.81829706e-01] [8.69512419e-01 9.26270835e-01 3.71112998e-01] [1.30487581e-01 7.37291650e-02 8.71112998e-01] [8.69512419e-01 7.37291650e-02 8.71112998e-01] [1.30487581e-01 9.26270835e-01 3.71112998e-01] [3.69512419e-01 4.26270835e-01 3.71112998e-01] [6.30487581e-01 5.73729165e-01 8.71112998e-01] [3.69512419e-01 5.73729165e-01 8.71112998e-01] [6.30487581e-01 4.26270835e-01 3.71112998e-01] [2.79038243e-01 2.93115253e-01 1.93955248e-01] [7.20961757e-01 7.06884747e-01 6.93955248e-01] [2.79038243e-01 7.06884747e-01 6.93955248e-01] [7.20961757e-01 2.93115253e-01 1.93955248e-01] [7.79038243e-01 7.93115253e-01 1.93955248e-01] [2.20961757e-01 2.06884747e-01 6.93955248e-01] [7.79038243e-01 2.06884747e-01 6.93955248e-01] [2.20961757e-01 7.93115253e-01 1.93955248e-01] [3.17209848e-36 6.41045736e-01 4.14118937e-01] [3.55219699e-37 3.58954264e-01 9.14118937e-01] [5.00000000e-01 1.41045736e-01 4.14118937e-01] [5.00000000e-01 8.58954264e-01 9.14118937e-01] [0.00000000e+00 5.96594243e-01 1.67717759e-02] [8.88407406e-36 4.03405757e-01 5.16771776e-01] [5.00000000e-01 9.65942428e-02 1.67717759e-02] [5.00000000e-01 9.03405757e-01 5.16771776e-01] [7.90998878e-01 9.53903113e-01 4.79400518e-01] [2.09001122e-01 4.60968867e-02 9.79400518e-01] [7.90998878e-01 4.60968867e-02 9.79400518e-01] [2.09001122e-01 9.53903113e-01 4.79400518e-01] [2.90998878e-01 4.53903113e-01 4.79400518e-01] [7.09001122e-01 5.46096887e-01 9.79400518e-01] [2.90998878e-01 5.46096887e-01 9.79400518e-01] [7.09001122e-01 4.53903113e-01 4.79400518e-01] [6.44575257e-01 7.39246188e-01 1.95845680e-01] [3.55424743e-01 2.60753812e-01 6.95845680e-01] [6.44575257e-01 2.60753812e-01 6.95845680e-01] [3.55424743e-01 7.39246188e-01 1.95845680e-01] [1.44575257e-01 2.39246188e-01 1.95845680e-01] [8.55424743e-01 7.60753812e-01 6.95845680e-01] [1.44575257e-01 7.60753812e-01 6.95845680e-01] [8.55424743e-01 2.39246188e-01 1.95845680e-01] [3.24817268e-01 2.99862270e-01 9.92171071e-01] [6.75182732e-01 7.00137730e-01 4.92171071e-01] [3.24817268e-01 7.00137730e-01 4.92171071e-01] [6.75182732e-01 2.99862270e-01 9.92171071e-01] [8.24817268e-01 7.99862270e-01 9.92171071e-01] [1.75182732e-01 2.00137730e-01 4.92171071e-01] [8.24817268e-01 2.00137730e-01 4.92171071e-01] [1.75182732e-01 7.99862270e-01 9.92171071e-01] [7.37045619e-01 9.87038291e-01 2.34100267e-01] [2.62954381e-01 1.29617087e-02 7.34100267e-01] [7.37045619e-01 1.29617087e-02 7.34100267e-01] [2.62954381e-01 9.87038291e-01 2.34100267e-01] [2.37045619e-01 4.87038291e-01 2.34100267e-01] [7.62954381e-01 5.12961709e-01 7.34100267e-01] [2.37045619e-01 5.12961709e-01 7.34100267e-01] [7.62954381e-01 4.87038291e-01 2.34100267e-01]] cellpar = Cell([7.9237057346879665, 9.616805489639106, 8.787401587225279]) forces = [[ 0.00000000e+00 4.93145384e-09 -3.02582109e-09] [ 0.00000000e+00 -4.93145384e-09 -3.02582109e-09] [ 0.00000000e+00 4.93145384e-09 -3.02582109e-09] [ 0.00000000e+00 -4.93145384e-09 -3.02582109e-09] [ 0.00000000e+00 -2.66355484e-10 2.27121156e-09] [ 0.00000000e+00 2.66355484e-10 2.27121156e-09] [ 0.00000000e+00 -2.66355484e-10 2.27121156e-09] [ 0.00000000e+00 2.66355484e-10 2.27121156e-09] [-2.14017832e-10 -7.65920207e-10 6.62408760e-10] [ 2.14017832e-10 7.65920207e-10 6.62408760e-10] [-2.14017832e-10 7.65920207e-10 6.62408760e-10] [ 2.14017832e-10 -7.65920207e-10 6.62408760e-10] [-2.14017832e-10 -7.65920207e-10 6.62408760e-10] [ 2.14017832e-10 7.65920207e-10 6.62408760e-10] [-2.14017832e-10 7.65920207e-10 6.62408760e-10] [ 2.14017832e-10 -7.65920207e-10 6.62408760e-10] [ 4.80694722e-09 -1.21809264e-09 2.75638333e-09] [-4.80694722e-09 1.21809264e-09 2.75638333e-09] [ 4.80694722e-09 1.21809264e-09 2.75638333e-09] [-4.80694722e-09 -1.21809264e-09 2.75638333e-09] [ 4.80694722e-09 -1.21809264e-09 2.75638333e-09] [-4.80694722e-09 1.21809264e-09 2.75638333e-09] [ 4.80694722e-09 1.21809264e-09 2.75638333e-09] [-4.80694722e-09 -1.21809264e-09 2.75638333e-09] [ 0.00000000e+00 -3.38390808e-09 4.55881480e-10] [ 0.00000000e+00 3.38390808e-09 4.55881480e-10] [ 0.00000000e+00 -3.38390808e-09 4.55881480e-10] [ 0.00000000e+00 3.38390808e-09 4.55881480e-10] [ 0.00000000e+00 -2.73200862e-09 -1.00833950e-09] [ 0.00000000e+00 2.73200862e-09 -1.00833950e-09] [ 0.00000000e+00 -2.73200862e-09 -1.00833950e-09] [ 0.00000000e+00 2.73200862e-09 -1.00833950e-09] [ 9.40950088e-11 4.28207088e-10 2.13568858e-10] [-9.40950088e-11 -4.28207088e-10 2.13568858e-10] [ 9.40950088e-11 -4.28207088e-10 2.13568858e-10] [-9.40950088e-11 4.28207088e-10 2.13568858e-10] [ 9.40950088e-11 4.28207088e-10 2.13568858e-10] [-9.40950088e-11 -4.28207088e-10 2.13568858e-10] [ 9.40950088e-11 -4.28207088e-10 2.13568858e-10] [-9.40950088e-11 4.28207088e-10 2.13568858e-10] [-2.97169265e-09 -4.76834281e-10 -3.67494465e-10] [ 2.97169265e-09 4.76834281e-10 -3.67494465e-10] [-2.97169265e-09 4.76834281e-10 -3.67494465e-10] [ 2.97169265e-09 -4.76834281e-10 -3.67494465e-10] [-2.97169265e-09 -4.76834281e-10 -3.67494465e-10] [ 2.97169265e-09 4.76834281e-10 -3.67494465e-10] [-2.97169265e-09 4.76834281e-10 -3.67494465e-10] [ 2.97169265e-09 -4.76834281e-10 -3.67494465e-10] [-1.31415884e-09 1.07863138e-09 -2.20079696e-09] [ 1.31415884e-09 -1.07863138e-09 -2.20079696e-09] [-1.31415884e-09 -1.07863138e-09 -2.20079696e-09] [ 1.31415884e-09 1.07863138e-09 -2.20079696e-09] [-1.31415884e-09 1.07863138e-09 -2.20079696e-09] [ 1.31415884e-09 -1.07863138e-09 -2.20079696e-09] [-1.31415884e-09 -1.07863138e-09 -2.20079696e-09] [ 1.31415884e-09 1.07863138e-09 -2.20079696e-09] [-1.88803330e-09 2.20784092e-09 -4.10533508e-10] [ 1.88803330e-09 -2.20784092e-09 -4.10533508e-10] [-1.88803330e-09 -2.20784092e-09 -4.10533508e-10] [ 1.88803330e-09 2.20784092e-09 -4.10533508e-10] [-1.88803330e-09 2.20784092e-09 -4.10533508e-10] [ 1.88803330e-09 -2.20784092e-09 -4.10533508e-10] [-1.88803330e-09 -2.20784092e-09 -4.10533508e-10] [ 1.88803330e-09 2.20784092e-09 -4.10533508e-10]] stress = [-7.14158580e-11 -1.05935242e-10 -3.60211682e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.9472925390638047 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0