element(s): ['Si'] AFLOW prototype label: A_hP40_191_hjmno Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2149', '1.0165836', '0.61228571', '0.75779551', '0.86747065', '0.38051764', '0.81323099', '0.79060657', '0.68780964'] model name: Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.61228571] [0.75779551 0. 0. ] [0.86747065 0.7349413 0.5 ] [0.38051764 0. 0.81323099] [0.79060657 0.58121314 0.68780964]] spacegroup = 191 cell = [[10.2149, 0, 0], [-5.10745, 8.8463628971177, 0], [0, 0, 10.3843]] ========================================= Step Time Energy fmax BFGS: 0 16:06:53 -65.817641 13.841204 BFGS: 1 16:06:54 -72.361734 13.762635 BFGS: 2 16:06:54 -76.644665 13.106125 BFGS: 3 16:06:54 -80.364997 12.333285 BFGS: 4 16:06:54 -83.800135 11.588209 BFGS: 5 16:06:54 -87.219117 11.232323 BFGS: 6 16:06:54 -90.686788 10.783007 BFGS: 7 16:06:54 -94.170471 10.217664 BFGS: 8 16:06:54 -97.567823 9.502640 BFGS: 9 16:06:54 -100.749218 8.563901 BFGS: 10 16:06:54 -103.534937 7.282657 BFGS: 11 16:06:54 -106.050056 5.701288 BFGS: 12 16:06:54 -108.276329 3.904380 BFGS: 13 16:06:54 -110.015500 2.112518 BFGS: 14 16:06:54 -111.016603 1.161491 BFGS: 15 16:06:54 -111.177786 1.519521 BFGS: 16 16:06:54 -111.236681 1.478936 BFGS: 17 16:06:54 -111.287111 1.439735 BFGS: 18 16:06:54 -111.355399 1.419228 BFGS: 19 16:06:54 -111.414899 1.417303 BFGS: 20 16:06:54 -111.491139 1.391672 BFGS: 21 16:06:55 -111.570217 1.364657 BFGS: 22 16:06:55 -111.652441 1.337279 BFGS: 23 16:06:55 -111.737023 1.309873 BFGS: 24 16:06:55 -111.823296 1.282725 BFGS: 25 16:06:55 -111.910731 1.256010 BFGS: 26 16:06:55 -111.998897 1.249870 BFGS: 27 16:06:55 -112.087439 1.257570 BFGS: 28 16:06:55 -112.176058 1.257731 BFGS: 29 16:06:55 -112.264505 1.251914 BFGS: 30 16:06:55 -112.352578 1.241318 BFGS: 31 16:06:55 -112.440110 1.226886 BFGS: 32 16:06:55 -112.526967 1.209360 BFGS: 33 16:06:55 -112.613046 1.189331 BFGS: 34 16:06:55 -112.698267 1.167272 BFGS: 35 16:06:55 -112.782570 1.143562 BFGS: 36 16:06:55 -112.865914 1.118507 BFGS: 37 16:06:55 -112.948272 1.092355 BFGS: 38 16:06:55 -113.029630 1.065307 BFGS: 39 16:06:55 -113.109985 1.037525 BFGS: 40 16:06:55 -113.189340 1.009143 BFGS: 41 16:06:55 -113.267708 0.980271 BFGS: 42 16:06:55 -113.345109 0.953741 BFGS: 43 16:06:55 -113.421566 0.955958 BFGS: 44 16:06:55 -113.497108 0.958133 BFGS: 45 16:06:56 -113.568671 1.114951 BFGS: 46 16:06:56 -113.634185 1.269810 BFGS: 47 16:06:56 -113.701680 1.371059 BFGS: 48 16:06:56 -113.764854 1.464233 BFGS: 49 16:06:56 -113.827068 1.528763 BFGS: 50 16:06:56 -113.885369 1.590696 BFGS: 51 16:06:56 -113.942179 1.634787 BFGS: 52 16:06:56 -113.996158 1.678373 BFGS: 53 16:06:56 -114.049167 1.709623 BFGS: 54 16:06:56 -114.100413 1.741640 BFGS: 55 16:06:56 -114.151374 1.763858 BFGS: 56 16:06:56 -114.201308 1.787885 BFGS: 57 16:06:56 -114.251508 1.802747 BFGS: 58 16:06:56 -114.301059 1.820760 BFGS: 59 16:06:56 -114.351302 1.828734 BFGS: 60 16:06:56 -114.400964 1.842079 BFGS: 61 16:06:56 -114.451704 1.842959 BFGS: 62 16:06:56 -114.501674 1.852706 BFGS: 63 16:06:56 -114.553098 1.846399 BFGS: 64 16:06:56 -114.603472 1.852479 BFGS: 65 16:06:56 -114.655481 1.840335 BFGS: 66 16:06:56 -114.706419 1.840557 BFGS: 67 16:06:56 -114.758787 1.824263 BFGS: 68 16:06:56 -114.810315 1.816971 BFGS: 69 16:06:56 -114.862893 1.796432 BFGS: 70 16:06:56 -114.914807 1.781735 BFGS: 71 16:06:56 -114.967441 1.756027 BFGS: 72 16:06:56 -115.019429 1.734441 BFGS: 73 16:06:56 -115.071895 1.702673 BFGS: 74 16:06:56 -115.123589 1.674630 BFGS: 75 16:06:57 -115.175586 1.635958 BFGS: 76 16:06:57 -115.211528 1.599545 BFGS: 77 16:06:57 -115.260570 1.262785 BFGS: 78 16:06:57 -115.294798 1.229428 BFGS: 79 16:06:57 -115.344510 1.169244 BFGS: 80 16:06:57 -115.388325 1.087549 BFGS: 81 16:06:57 -115.420028 1.002297 BFGS: 82 16:06:57 -115.447534 0.913121 BFGS: 83 16:06:57 -115.467864 0.841996 BFGS: 84 16:06:57 -115.482861 0.769762 BFGS: 85 16:06:57 -115.494356 0.713360 BFGS: 86 16:06:57 -115.504961 0.664743 BFGS: 87 16:06:57 -115.515206 0.628000 BFGS: 88 16:06:57 -115.525812 0.598993 BFGS: 89 16:06:57 -115.536778 0.578175 BFGS: 90 16:06:57 -115.548198 0.563819 BFGS: 91 16:06:57 -115.559928 0.555712 BFGS: 92 16:06:57 -115.571865 0.553129 BFGS: 93 16:06:57 -115.583813 0.555836 BFGS: 94 16:06:57 -115.595576 0.563500 BFGS: 95 16:06:57 -115.606920 0.575966 BFGS: 96 16:06:57 -115.617607 0.593107 BFGS: 97 16:06:57 -115.627399 0.614936 BFGS: 98 16:06:57 -115.636095 0.641639 BFGS: 99 16:06:57 -115.643601 0.673776 BFGS: 100 16:06:57 -115.650135 0.712764 BFGS: 101 16:06:57 -115.656629 0.758049 BFGS: 102 16:06:57 -115.665494 0.802316 BFGS: 103 16:06:57 -115.689024 0.878657 BFGS: 104 16:06:57 -115.734993 0.955763 BFGS: 105 16:06:57 -115.784788 0.969022 BFGS: 106 16:06:57 -115.832132 0.937891 BFGS: 107 16:06:57 -115.878253 0.874156 BFGS: 108 16:06:58 -115.922040 0.778131 BFGS: 109 16:06:58 -115.961148 0.640130 BFGS: 110 16:06:58 -115.989348 0.416411 BFGS: 111 16:06:58 -115.994622 0.350924 BFGS: 112 16:06:58 -115.997336 0.313190 BFGS: 113 16:06:58 -115.997594 0.316667 BFGS: 114 16:06:58 -115.997739 0.321550 BFGS: 115 16:06:58 -115.997789 0.322681 BFGS: 116 16:06:58 -115.997845 0.323300 BFGS: 117 16:06:58 -115.997875 0.322956 BFGS: 118 16:06:58 -115.998023 0.320145 BFGS: 119 16:06:58 -115.998305 0.316061 BFGS: 120 16:06:58 -115.999082 0.307231 BFGS: 121 16:06:58 -116.000984 0.293211 BFGS: 122 16:06:58 -116.005948 0.327930 BFGS: 123 16:06:58 -116.018720 0.529411 BFGS: 124 16:06:58 -116.034740 0.676046 BFGS: 125 16:06:58 -116.052206 0.770487 BFGS: 126 16:06:58 -116.070937 0.841327 BFGS: 127 16:06:58 -116.090577 0.896415 BFGS: 128 16:06:58 -116.110876 0.941268 BFGS: 129 16:06:58 -116.131645 0.978440 BFGS: 130 16:06:58 -116.152754 1.009717 BFGS: 131 16:06:58 -116.174104 1.036198 BFGS: 132 16:06:58 -116.195619 1.058672 BFGS: 133 16:06:58 -116.217241 1.077703 BFGS: 134 16:06:58 -116.238921 1.093726 BFGS: 135 16:06:58 -116.260621 1.107086 BFGS: 136 16:06:58 -116.282305 1.118070 BFGS: 137 16:06:58 -116.303944 1.126920 BFGS: 138 16:06:58 -116.325512 1.133848 BFGS: 139 16:06:58 -116.346986 1.139041 BFGS: 140 16:06:58 -116.368343 1.142664 BFGS: 141 16:06:58 -116.389566 1.144863 BFGS: 142 16:06:58 -116.410638 1.145769 BFGS: 143 16:06:58 -116.431542 1.145498 BFGS: 144 16:06:58 -116.452265 1.144152 BFGS: 145 16:06:58 -116.472794 1.141823 BFGS: 146 16:06:58 -116.493118 1.138592 BFGS: 147 16:06:58 -116.513227 1.134529 BFGS: 148 16:06:58 -116.533111 1.129700 BFGS: 149 16:06:58 -116.552762 1.124159 BFGS: 150 16:06:59 -116.572173 1.117957 BFGS: 151 16:06:59 -116.591336 1.111137 BFGS: 152 16:06:59 -116.610245 1.103739 BFGS: 153 16:06:59 -116.628894 1.095795 BFGS: 154 16:06:59 -116.647278 1.087338 BFGS: 155 16:06:59 -116.665391 1.078394 BFGS: 156 16:06:59 -116.683230 1.068986 BFGS: 157 16:06:59 -116.700790 1.059136 BFGS: 158 16:06:59 -116.718066 1.048862 BFGS: 159 16:06:59 -116.735055 1.038182 BFGS: 160 16:06:59 -116.751753 1.027109 BFGS: 161 16:06:59 -116.768158 1.015657 BFGS: 162 16:06:59 -116.784265 1.003837 BFGS: 163 16:06:59 -116.800072 0.991660 BFGS: 164 16:06:59 -116.815575 0.979133 BFGS: 165 16:06:59 -116.830772 0.966265 BFGS: 166 16:06:59 -116.845660 0.953062 BFGS: 167 16:06:59 -116.860236 0.939530 BFGS: 168 16:06:59 -116.874498 0.925673 BFGS: 169 16:06:59 -116.888443 0.911497 BFGS: 170 16:06:59 -116.902068 0.897002 BFGS: 171 16:06:59 -116.915372 0.882194 BFGS: 172 16:06:59 -116.928352 0.867072 BFGS: 173 16:06:59 -116.941005 0.851638 BFGS: 174 16:06:59 -116.953330 0.835892 BFGS: 175 16:06:59 -116.965324 0.819834 BFGS: 176 16:06:59 -116.976985 0.803463 BFGS: 177 16:06:59 -116.988311 0.786778 BFGS: 178 16:07:00 -116.999301 0.769776 BFGS: 179 16:07:00 -117.009951 0.752454 BFGS: 180 16:07:00 -117.020260 0.734808 BFGS: 181 16:07:00 -117.030227 0.716834 BFGS: 182 16:07:00 -117.039849 0.698527 BFGS: 183 16:07:00 -117.049124 0.679880 BFGS: 184 16:07:00 -117.058051 0.660886 BFGS: 185 16:07:00 -117.066629 0.641537 BFGS: 186 16:07:00 -117.074855 0.621823 BFGS: 187 16:07:00 -117.082727 0.601734 BFGS: 188 16:07:00 -117.090245 0.581255 BFGS: 189 16:07:00 -117.097407 0.560375 BFGS: 190 16:07:00 -117.104211 0.539074 BFGS: 191 16:07:00 -117.110655 0.517335 BFGS: 192 16:07:00 -117.116739 0.495136 BFGS: 193 16:07:00 -117.122461 0.472449 BFGS: 194 16:07:00 -117.127820 0.449244 BFGS: 195 16:07:00 -117.132813 0.425485 BFGS: 196 16:07:00 -117.137441 0.401127 BFGS: 197 16:07:00 -117.141700 0.376116 BFGS: 198 16:07:00 -117.145591 0.350385 BFGS: 199 16:07:00 -117.149112 0.323847 BFGS: 200 16:07:00 -117.152260 0.296392 BFGS: 201 16:07:00 -117.155034 0.267870 BFGS: 202 16:07:00 -117.157432 0.238074 BFGS: 203 16:07:00 -117.159452 0.206698 BFGS: 204 16:07:00 -117.161091 0.173260 BFGS: 205 16:07:00 -117.162345 0.136909 BFGS: 206 16:07:00 -117.163210 0.095826 BFGS: 207 16:07:00 -117.163678 0.046976 BFGS: 208 16:07:00 -117.163831 0.034658 BFGS: 209 16:07:00 -117.164171 0.013910 BFGS: 210 16:07:00 -117.164271 0.019822 BFGS: 211 16:07:00 -117.164302 0.005247 BFGS: 212 16:07:01 -117.164306 0.008721 BFGS: 213 16:07:01 -117.164311 0.003708 BFGS: 214 16:07:01 -117.164313 0.001626 BFGS: 215 16:07:01 -117.164313 0.001141 BFGS: 216 16:07:01 -117.164313 0.000398 BFGS: 217 16:07:01 -117.164313 0.000171 BFGS: 218 16:07:01 -117.164313 0.000033 BFGS: 219 16:07:01 -117.164313 0.000012 BFGS: 220 16:07:01 -117.164313 0.000004 BFGS: 221 16:07:01 -117.164313 0.000001 BFGS: 222 16:07:01 -117.164313 0.000000 BFGS: 223 16:07:01 -117.164313 0.000000 BFGS: 224 16:07:01 -117.164313 0.000000 BFGS: 225 16:07:01 -117.164313 0.000000 BFGS: 226 16:07:01 -117.164313 0.000000 Minimization converged after 226 steps. Maximum force component: 3.727458614335989e-09 eV/Angstrom Maximum stress component: 1.0791143223303179e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.33333330e-01 6.66666670e-01 6.08925354e-01] [6.66666663e-01 3.33333337e-01 6.08925354e-01] [6.66666663e-01 3.33333337e-01 3.91074646e-01] [3.33333330e-01 6.66666670e-01 3.91074646e-01] [6.18786932e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 6.18786938e-01 2.31033254e-35] [3.81213062e-01 3.81213068e-01 4.34818597e-35] [3.81213062e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 3.81213068e-01 0.00000000e+00] [6.18786932e-01 6.18786938e-01 1.28609542e-36] [8.78715269e-01 7.57430548e-01 5.00000000e-01] [2.42569452e-01 1.21284731e-01 5.00000000e-01] [8.78715269e-01 1.21284731e-01 5.00000000e-01] [1.21284724e-01 2.42569459e-01 5.00000000e-01] [7.57430541e-01 8.78715276e-01 5.00000000e-01] [1.21284724e-01 8.78715276e-01 5.00000000e-01] [3.52186145e-01 3.33333361e-09 7.87499046e-01] [9.99999997e-01 3.52186152e-01 7.87499046e-01] [6.47813848e-01 6.47813855e-01 7.87499046e-01] [6.47813848e-01 3.33333361e-09 7.87499046e-01] [9.99999997e-01 6.47813855e-01 7.87499046e-01] [3.52186145e-01 3.52186152e-01 7.87499046e-01] [9.99999997e-01 3.52186152e-01 2.12500954e-01] [3.52186145e-01 3.33333361e-09 2.12500954e-01] [6.47813848e-01 6.47813855e-01 2.12500954e-01] [9.99999997e-01 6.47813855e-01 2.12500954e-01] [6.47813848e-01 3.33333361e-09 2.12500954e-01] [3.52186145e-01 3.52186152e-01 2.12500954e-01] [7.78238900e-01 5.56477810e-01 7.00591571e-01] [4.43522190e-01 2.21761100e-01 7.00591571e-01] [7.78238900e-01 2.21761100e-01 7.00591571e-01] [2.21761093e-01 4.43522197e-01 7.00591571e-01] [5.56477803e-01 7.78238907e-01 7.00591571e-01] [2.21761093e-01 7.78238907e-01 7.00591571e-01] [5.56477803e-01 7.78238907e-01 2.99408429e-01] [2.21761093e-01 4.43522197e-01 2.99408429e-01] [2.21761093e-01 7.78238907e-01 2.99408429e-01] [4.43522190e-01 2.21761100e-01 2.99408429e-01] [7.78238900e-01 5.56477810e-01 2.99408429e-01] [7.78238900e-01 2.21761100e-01 2.99408429e-01]] cellpar = Cell([[10.497929106434869, 1.3236628892338862e-17, 2.7246719475495907e-37], [-5.2489645532174345, 9.091473293300675, 1.4068269129377526e-35], [-1.7970396242091283e-35, -3.6517895559655943e-35, 10.290768961245734]]) forces = [[ 7.93634728e-30 -5.97658988e-31 -3.72745861e-09] [ 2.07035146e-30 2.39063595e-30 -3.72745861e-09] [-1.38023431e-30 -2.39063595e-30 3.72745861e-09] [ 3.45058577e-30 -7.17190785e-30 3.72745861e-09] [ 2.25104158e-10 2.83829331e-28 5.84243786e-48] [-1.12552079e-10 1.94945919e-10 3.01661960e-46] [-1.12552079e-10 -1.94945919e-10 -3.07504398e-46] [-2.25104158e-10 -2.84426990e-28 -5.84243786e-48] [ 1.12552079e-10 -1.94945919e-10 -3.01661960e-46] [ 1.12552079e-10 1.94945919e-10 3.07504398e-46] [ 9.69301778e-27 2.42479182e-10 3.78849070e-46] [-2.09993131e-10 -1.21239591e-10 -1.94874775e-46] [ 2.09993131e-10 -1.21239591e-10 -1.83974294e-46] [-9.69301778e-27 -2.42479182e-10 -3.78849070e-46] [ 2.09993131e-10 1.21239591e-10 1.94874775e-46] [-2.09993131e-10 1.21239591e-10 1.83974294e-46] [-6.73839350e-10 -8.11380387e-28 -4.37742318e-10] [ 3.36919675e-10 -5.83561995e-10 -4.37742318e-10] [ 3.36919675e-10 5.83561995e-10 -4.37742318e-10] [ 6.73839350e-10 8.49630562e-28 -4.37742318e-10] [-3.36919675e-10 5.83561995e-10 -4.37742318e-10] [-3.36919675e-10 -5.83561995e-10 -4.37742318e-10] [ 3.36919675e-10 -5.83561995e-10 4.37742318e-10] [-6.73839350e-10 -8.68755650e-28 4.37742318e-10] [ 3.36919675e-10 5.83561995e-10 4.37742318e-10] [-3.36919675e-10 5.83561995e-10 4.37742318e-10] [ 6.73839350e-10 8.87880737e-28 4.37742318e-10] [-3.36919675e-10 -5.83561995e-10 4.37742318e-10] [-2.03685265e-26 7.76600039e-10 1.72663442e-09] [-6.72555362e-10 -3.88300019e-10 1.72663442e-09] [ 6.72555362e-10 -3.88300019e-10 1.72663442e-09] [ 7.20673148e-26 -7.76600039e-10 1.72663442e-09] [ 6.72555362e-10 3.88300019e-10 1.72663442e-09] [-6.72555362e-10 3.88300019e-10 1.72663442e-09] [ 6.72555362e-10 3.88300019e-10 -1.72663442e-09] [ 2.03685265e-26 -7.76600039e-10 -1.72663442e-09] [-6.72555362e-10 3.88300019e-10 -1.72663442e-09] [-6.72555362e-10 -3.88300019e-10 -1.72663442e-09] [-2.03685265e-26 7.76600039e-10 -1.72663442e-09] [ 6.72555362e-10 -3.88300019e-10 -1.72663442e-09]] stress = [8.51642461e-11 8.51642461e-11 1.07911432e-10 1.54582303e-32 2.43404002e-33 1.06140259e-26] energy per atom = -2.929107827445887 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0