element(s): ['B'] AFLOW prototype label: A_tP48_134_2m2n Parameter names: ['a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.6368', '0.58008753', '0.62458439', '0.13261251', '0.49453239', '0.66973562', '0.57898652', '0.83369612', '0.65429097', '0.47700353', '0.83295245', '0.34095524'] model name: Tersoff_LAMMPS_DawLawsonBauschlicher_2011_HfB__MO_328263916986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'B'] representative atom coordinates = [[0.87458439 0.87458439 0.38261251] [0.74453239 0.74453239 0.91973562] [0.32898652 0.08369612 0.40429097] [0.22700353 0.08295245 0.09095524]] spacegroup = 134 cell = [[8.6368, 0, 0], [0, 8.6368, 0], [0, 0, 5.0101]] ========================================= Step Time Energy fmax BFGS: 0 17:56:41 -250.474379 1.124906 BFGS: 1 17:56:42 -250.867256 1.167180 BFGS: 2 17:56:42 -251.066222 1.217966 BFGS: 3 17:56:43 -251.173632 1.202296 BFGS: 4 17:56:43 -251.297349 1.159433 BFGS: 5 17:56:43 -251.400780 1.110806 BFGS: 6 17:56:43 -251.492859 1.062952 BFGS: 7 17:56:44 -251.579503 1.017240 BFGS: 8 17:56:44 -251.663769 0.973720 BFGS: 9 17:56:45 -251.747027 0.932135 BFGS: 10 17:56:45 -251.829816 0.892216 BFGS: 11 17:56:46 -251.912270 0.853736 BFGS: 12 17:56:46 -251.994329 0.816509 BFGS: 13 17:56:46 -252.075834 0.780390 BFGS: 14 17:56:46 -252.156571 0.745263 BFGS: 15 17:56:46 -252.236302 0.711032 BFGS: 16 17:56:46 -252.314776 0.677620 BFGS: 17 17:56:47 -252.391739 0.644962 BFGS: 18 17:56:47 -252.466943 0.613006 BFGS: 19 17:56:47 -252.540144 0.581704 BFGS: 20 17:56:47 -252.611114 0.551018 BFGS: 21 17:56:47 -252.679637 0.520915 BFGS: 22 17:56:47 -252.745515 0.491366 BFGS: 23 17:56:47 -252.808563 0.462345 BFGS: 24 17:56:47 -252.868617 0.433831 BFGS: 25 17:56:47 -252.925530 0.405805 BFGS: 26 17:56:47 -252.979171 0.383809 BFGS: 27 17:56:47 -253.029424 0.361024 BFGS: 28 17:56:47 -253.076193 0.337265 BFGS: 29 17:56:48 -253.119393 0.312641 BFGS: 30 17:56:48 -253.158955 0.287250 BFGS: 31 17:56:48 -253.194820 0.261176 BFGS: 32 17:56:49 -253.226945 0.234495 BFGS: 33 17:56:49 -253.255305 0.207272 BFGS: 34 17:56:49 -253.279971 0.179379 BFGS: 35 17:56:49 -253.301133 0.156868 BFGS: 36 17:56:49 -253.319018 0.137694 BFGS: 37 17:56:49 -253.333876 0.119540 BFGS: 38 17:56:49 -253.345977 0.122513 BFGS: 39 17:56:49 -253.355614 0.130306 BFGS: 40 17:56:50 -253.363117 0.134101 BFGS: 41 17:56:50 -253.368868 0.133496 BFGS: 42 17:56:50 -253.373328 0.127775 BFGS: 43 17:56:50 -253.377064 0.115730 BFGS: 44 17:56:51 -253.380735 0.095398 BFGS: 45 17:56:51 -253.384987 0.078629 BFGS: 46 17:56:52 -253.389959 0.068654 BFGS: 47 17:56:52 -253.392754 0.044134 BFGS: 48 17:56:52 -253.393904 0.022223 BFGS: 49 17:56:52 -253.394199 0.019360 BFGS: 50 17:56:52 -253.394475 0.018560 BFGS: 51 17:56:53 -253.394838 0.018577 BFGS: 52 17:56:53 -253.395280 0.027040 BFGS: 53 17:56:53 -253.395837 0.032889 BFGS: 54 17:56:53 -253.396770 0.035059 BFGS: 55 17:56:53 -253.398629 0.035984 BFGS: 56 17:56:53 -253.402082 0.044196 BFGS: 57 17:56:53 -253.407391 0.058282 BFGS: 58 17:56:54 -253.411932 0.056303 BFGS: 59 17:56:54 -253.415585 0.051445 BFGS: 60 17:56:54 -253.418202 0.046642 BFGS: 61 17:56:55 -253.419885 0.036626 BFGS: 62 17:56:55 -253.420617 0.035227 BFGS: 63 17:56:55 -253.420921 0.036111 BFGS: 64 17:56:55 -253.421122 0.037965 BFGS: 65 17:56:56 -253.421227 0.039197 BFGS: 66 17:56:56 -253.421409 0.040728 BFGS: 67 17:56:57 -253.421822 0.042897 BFGS: 68 17:56:57 -253.422937 0.046725 BFGS: 69 17:56:57 -253.425552 0.053222 BFGS: 70 17:56:57 -253.428444 0.064357 BFGS: 71 17:56:58 -253.431302 0.071848 BFGS: 72 17:56:58 -253.434197 0.077662 BFGS: 73 17:56:58 -253.437131 0.082535 BFGS: 74 17:56:58 -253.440099 0.086800 BFGS: 75 17:56:59 -253.443093 0.090623 BFGS: 76 17:56:59 -253.446110 0.094099 BFGS: 77 17:56:59 -253.449146 0.097286 BFGS: 78 17:56:59 -253.452197 0.102090 BFGS: 79 17:57:00 -253.455263 0.106646 BFGS: 80 17:57:00 -253.458342 0.110976 BFGS: 81 17:57:01 -253.461432 0.115096 BFGS: 82 17:57:01 -253.464533 0.119021 BFGS: 83 17:57:01 -253.467645 0.122759 BFGS: 84 17:57:01 -253.470767 0.126321 BFGS: 85 17:57:02 -253.473898 0.129710 BFGS: 86 17:57:02 -253.477039 0.132935 BFGS: 87 17:57:02 -253.480191 0.135996 BFGS: 88 17:57:02 -253.483351 0.138906 BFGS: 89 17:57:03 -253.486525 0.141648 BFGS: 90 17:57:03 -253.489702 0.144271 BFGS: 91 17:57:03 -253.492905 0.146673 BFGS: 92 17:57:03 -253.496080 0.149101 BFGS: 93 17:57:04 -253.499326 0.151081 BFGS: 94 17:57:04 -253.502490 0.153352 BFGS: 95 17:57:04 -253.505718 0.155196 BFGS: 96 17:57:05 -253.508927 0.157053 BFGS: 97 17:57:05 -253.512163 0.158695 BFGS: 98 17:57:05 -253.515407 0.160229 BFGS: 99 17:57:05 -253.518668 0.161604 BFGS: 100 17:57:06 -253.521942 0.162851 BFGS: 101 17:57:06 -253.525232 0.163954 BFGS: 102 17:57:06 -253.528535 0.164925 BFGS: 103 17:57:07 -253.531854 0.165759 BFGS: 104 17:57:07 -253.535187 0.166461 BFGS: 105 17:57:07 -253.538535 0.167030 BFGS: 106 17:57:07 -253.541897 0.167468 BFGS: 107 17:57:07 -253.545273 0.167775 BFGS: 108 17:57:08 -253.548663 0.167953 BFGS: 109 17:57:08 -253.552067 0.168003 BFGS: 110 17:57:08 -253.555483 0.167926 BFGS: 111 17:57:08 -253.558912 0.167723 BFGS: 112 17:57:08 -253.562353 0.167394 BFGS: 113 17:57:08 -253.565806 0.166939 BFGS: 114 17:57:08 -253.569268 0.166362 BFGS: 115 17:57:09 -253.572740 0.165659 BFGS: 116 17:57:09 -253.572099 0.194546 BFGS: 117 17:57:09 -253.577199 0.149089 BFGS: 118 17:57:09 -253.584279 0.126815 BFGS: 119 17:57:10 -253.588419 0.112472 BFGS: 120 17:57:10 -253.593769 0.094247 BFGS: 121 17:57:11 -253.597005 0.081143 BFGS: 122 17:57:11 -253.600827 0.067219 BFGS: 123 17:57:11 -253.603261 0.033277 BFGS: 124 17:57:11 -253.604426 0.026216 BFGS: 125 17:57:12 -253.604883 0.017692 BFGS: 126 17:57:12 -253.605037 0.008926 BFGS: 127 17:57:12 -253.605107 0.004770 BFGS: 128 17:57:12 -253.605118 0.002639 BFGS: 129 17:57:12 -253.605122 0.001819 BFGS: 130 17:57:12 -253.605123 0.001267 BFGS: 131 17:57:13 -253.605123 0.000364 BFGS: 132 17:57:13 -253.605123 0.000176 BFGS: 133 17:57:13 -253.605123 0.000143 BFGS: 134 17:57:13 -253.605123 0.000084 BFGS: 135 17:57:13 -253.605123 0.000041 BFGS: 136 17:57:13 -253.605123 0.000010 BFGS: 137 17:57:13 -253.605123 0.000002 BFGS: 138 17:57:14 -253.605123 0.000000 BFGS: 139 17:57:14 -253.605123 0.000000 BFGS: 140 17:57:14 -253.605123 0.000000 BFGS: 141 17:57:14 -253.605123 0.000000 BFGS: 142 17:57:15 -253.605123 0.000000 Minimization converged after 142 steps. Maximum force component: 4.823305346270125e-09 eV/Angstrom Maximum stress component: 1.7428317399915772e-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'] basis = [[0.8810364 0.8810364 0.32437948] [0.1189636 0.1189636 0.32437948] [0.6189636 0.3810364 0.82437948] [0.3810364 0.6189636 0.82437948] [0.1189636 0.8810364 0.67562052] [0.8810364 0.1189636 0.67562052] [0.3810364 0.3810364 0.17562052] [0.6189636 0.6189636 0.17562052] [0.71563959 0.71563959 0.91182354] [0.28436041 0.28436041 0.91182354] [0.78436041 0.21563959 0.41182354] [0.21563959 0.78436041 0.41182354] [0.28436041 0.71563959 0.08817646] [0.71563959 0.28436041 0.08817646] [0.21563959 0.21563959 0.58817646] [0.78436041 0.78436041 0.58817646] [0.31546856 0.07888891 0.37989019] [0.68453144 0.92111109 0.37989019] [0.42111109 0.81546856 0.87989019] [0.57888891 0.18453144 0.87989019] [0.68453144 0.07888891 0.62010981] [0.31546856 0.92111109 0.62010981] [0.57888891 0.81546856 0.12010981] [0.42111109 0.18453144 0.12010981] [0.18453144 0.42111109 0.12010981] [0.81546856 0.57888891 0.12010981] [0.07888891 0.68453144 0.62010981] [0.92111109 0.31546856 0.62010981] [0.81546856 0.42111109 0.87989019] [0.18453144 0.57888891 0.87989019] [0.92111109 0.68453144 0.37989019] [0.07888891 0.31546856 0.37989019] [0.24222343 0.09861657 0.0403189 ] [0.75777657 0.90138343 0.0403189 ] [0.40138343 0.74222343 0.5403189 ] [0.59861657 0.25777657 0.5403189 ] [0.75777657 0.09861657 0.9596811 ] [0.24222343 0.90138343 0.9596811 ] [0.59861657 0.74222343 0.4596811 ] [0.40138343 0.25777657 0.4596811 ] [0.25777657 0.40138343 0.4596811 ] [0.74222343 0.59861657 0.4596811 ] [0.09861657 0.75777657 0.9596811 ] [0.90138343 0.24222343 0.9596811 ] [0.74222343 0.40138343 0.5403189 ] [0.25777657 0.59861657 0.5403189 ] [0.90138343 0.75777657 0.0403189 ] [0.09861657 0.24222343 0.0403189 ]] cellpar = Cell([[8.968140849070377, 8.498949672247189e-37, -7.745828019303089e-39], [-1.002150866929381e-36, 8.968140849070378, 4.878395807929393e-18], [1.205165167473743e-37, 2.9291691452163314e-18, 4.988012494731738]]) forces = [[ 3.09837149e-09 3.09837149e-09 -1.18641588e-09] [-3.09837149e-09 -3.09837149e-09 -1.18641588e-09] [-3.09837149e-09 3.09837149e-09 -1.18641588e-09] [ 3.09837149e-09 -3.09837149e-09 -1.18641588e-09] [-3.09837149e-09 3.09837149e-09 1.18641588e-09] [ 3.09837149e-09 -3.09837149e-09 1.18641588e-09] [ 3.09837149e-09 3.09837149e-09 1.18641588e-09] [-3.09837149e-09 -3.09837149e-09 1.18641588e-09] [ 2.56772761e-09 2.56772761e-09 -4.82330535e-09] [-2.56772761e-09 -2.56772761e-09 -4.82330535e-09] [-2.56772761e-09 2.56772761e-09 -4.82330535e-09] [ 2.56772761e-09 -2.56772761e-09 -4.82330535e-09] [-2.56772761e-09 2.56772761e-09 4.82330535e-09] [ 2.56772761e-09 -2.56772761e-09 4.82330535e-09] [ 2.56772761e-09 2.56772761e-09 4.82330535e-09] [-2.56772761e-09 -2.56772761e-09 4.82330535e-09] [ 2.00396690e-09 -1.06618857e-09 -1.73766748e-09] [-2.00396690e-09 1.06618857e-09 -1.73766748e-09] [ 1.06618857e-09 2.00396690e-09 -1.73766748e-09] [-1.06618857e-09 -2.00396690e-09 -1.73766748e-09] [-2.00396690e-09 -1.06618857e-09 1.73766748e-09] [ 2.00396690e-09 1.06618857e-09 1.73766748e-09] [-1.06618857e-09 2.00396690e-09 1.73766748e-09] [ 1.06618857e-09 -2.00396690e-09 1.73766748e-09] [-2.00396690e-09 1.06618857e-09 1.73766748e-09] [ 2.00396690e-09 -1.06618857e-09 1.73766748e-09] [-1.06618857e-09 -2.00396690e-09 1.73766748e-09] [ 1.06618857e-09 2.00396690e-09 1.73766748e-09] [ 2.00396690e-09 1.06618857e-09 -1.73766748e-09] [-2.00396690e-09 -1.06618857e-09 -1.73766748e-09] [ 1.06618857e-09 -2.00396690e-09 -1.73766748e-09] [-1.06618857e-09 2.00396690e-09 -1.73766748e-09] [ 8.69363604e-10 -2.93382323e-09 7.83132409e-10] [-8.69363604e-10 2.93382323e-09 7.83132409e-10] [ 2.93382323e-09 8.69363604e-10 7.83132409e-10] [-2.93382323e-09 -8.69363604e-10 7.83132409e-10] [-8.69363604e-10 -2.93382323e-09 -7.83132409e-10] [ 8.69363604e-10 2.93382323e-09 -7.83132409e-10] [-2.93382323e-09 8.69363604e-10 -7.83132409e-10] [ 2.93382323e-09 -8.69363604e-10 -7.83132409e-10] [-8.69363604e-10 2.93382323e-09 -7.83132409e-10] [ 8.69363604e-10 -2.93382323e-09 -7.83132409e-10] [-2.93382323e-09 -8.69363604e-10 -7.83132409e-10] [ 2.93382323e-09 8.69363604e-10 -7.83132409e-10] [ 8.69363604e-10 2.93382323e-09 7.83132409e-10] [-8.69363604e-10 -2.93382323e-09 7.83132409e-10] [ 2.93382323e-09 -8.69363604e-10 7.83132409e-10] [-2.93382323e-09 8.69363604e-10 7.83132409e-10]] stress = [-1.74283174e-10 -1.74283174e-10 -1.05081514e-10 -9.77434802e-28 4.40869941e-33 2.01471235e-63] energy per atom = -5.283440068598359 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0