element(s): ['C'] AFLOW prototype label: A_oC16_65_mn Parameter names: ['a', 'b/a', 'c/a', 'z1', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['4.883', '1.1391972', '0.87542494', '0.15709997', '0.85013575', '0.6807677'] Parameter values for parameter set 1: ['4.9133', '1.1162152', '1.3733336', '0.10134088', '0.12560938', '0.81864012'] model name: Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.25 0.25 0.15709997] [0. 0.85013575 0.6807677 ]] spacegroup = 65 cell = [[4.883, 0, 0], [0, 5.5627, 0], [0, 0, 4.2747]] ========================================= Step Time Energy fmax BFGS: 0 16:39:59 51.634399 281.154189 BFGS: 1 16:39:59 -5.017855 46.349905 BFGS: 2 16:39:59 -23.459475 45.126260 BFGS: 3 16:39:59 -30.242759 43.242897 BFGS: 4 16:39:59 -34.112919 40.267776 BFGS: 5 16:39:59 -36.944087 37.765243 BFGS: 6 16:39:59 -39.419331 35.715787 BFGS: 7 16:39:59 -41.706346 34.000841 BFGS: 8 16:39:59 -43.868485 32.521784 BFGS: 9 16:39:59 -45.935323 31.207525 BFGS: 10 16:40:00 -47.922418 30.009851 BFGS: 11 16:40:00 -49.838684 28.896779 BFGS: 12 16:40:00 -51.689565 27.847211 BFGS: 13 16:40:00 -53.478596 26.847199 BFGS: 14 16:40:00 -55.208206 25.887447 BFGS: 15 16:40:00 -56.880185 24.961698 BFGS: 16 16:40:00 -58.495943 24.065678 BFGS: 17 16:40:00 -60.056669 23.196426 BFGS: 18 16:40:00 -61.563428 22.351844 BFGS: 19 16:40:00 -63.017217 21.530409 BFGS: 20 16:40:00 -64.419002 20.730985 BFGS: 21 16:40:00 -65.769737 19.952696 BFGS: 22 16:40:00 -67.070374 19.194838 BFGS: 23 16:40:00 -68.321875 18.456829 BFGS: 24 16:40:00 -69.525205 17.738163 BFGS: 25 16:40:00 -70.681342 17.038393 BFGS: 26 16:40:00 -71.791270 16.357107 BFGS: 27 16:40:00 -72.855978 15.693921 BFGS: 28 16:40:00 -73.876461 15.048467 BFGS: 29 16:40:00 -74.853715 14.420391 BFGS: 30 16:40:00 -75.788735 13.809349 BFGS: 31 16:40:00 -76.682516 13.215004 BFGS: 32 16:40:00 -77.536047 12.637026 BFGS: 33 16:40:00 -78.350311 12.075087 BFGS: 34 16:40:01 -79.126286 11.528866 BFGS: 35 16:40:01 -79.864937 10.998047 BFGS: 36 16:40:01 -80.567224 10.482315 BFGS: 37 16:40:01 -81.234091 9.981361 BFGS: 38 16:40:01 -81.866475 9.494880 BFGS: 39 16:40:01 -82.465296 9.022572 BFGS: 40 16:40:01 -83.031464 8.564139 BFGS: 41 16:40:01 -83.565872 8.119289 BFGS: 42 16:40:01 -84.069403 7.687732 BFGS: 43 16:40:01 -84.542923 7.269184 BFGS: 44 16:40:01 -84.987284 6.863364 BFGS: 45 16:40:01 -85.403323 6.469994 BFGS: 46 16:40:01 -85.791862 6.088799 BFGS: 47 16:40:01 -86.153712 5.719507 BFGS: 48 16:40:01 -86.489665 5.361846 BFGS: 49 16:40:01 -86.800503 5.015547 BFGS: 50 16:40:01 -87.086992 4.680337 BFGS: 51 16:40:01 -87.349885 4.355943 BFGS: 52 16:40:01 -87.589924 4.042085 BFGS: 53 16:40:01 -87.807839 3.738476 BFGS: 54 16:40:01 -88.004348 3.444813 BFGS: 55 16:40:01 -88.180161 3.160776 BFGS: 56 16:40:01 -88.335980 2.886014 BFGS: 57 16:40:01 -88.472499 2.620132 BFGS: 58 16:40:01 -88.590412 2.362671 BFGS: 59 16:40:02 -88.690413 2.113072 BFGS: 60 16:40:02 -88.773203 1.870612 BFGS: 61 16:40:02 -88.839502 1.634299 BFGS: 62 16:40:02 -88.890068 1.402642 BFGS: 63 16:40:02 -88.925736 1.173119 BFGS: 64 16:40:02 -88.947530 0.940594 BFGS: 65 16:40:02 -88.957110 0.690171 BFGS: 66 16:40:02 -88.959543 0.598976 BFGS: 67 16:40:02 -88.969976 0.235854 BFGS: 68 16:40:02 -88.979505 0.230937 BFGS: 69 16:40:02 -88.986203 0.548320 BFGS: 70 16:40:02 -88.988904 0.597623 BFGS: 71 16:40:02 -88.991321 0.550144 BFGS: 72 16:40:02 -88.995221 0.445966 BFGS: 73 16:40:02 -89.002969 0.265003 BFGS: 74 16:40:02 -89.010375 0.292164 BFGS: 75 16:40:02 -89.017415 0.285700 BFGS: 76 16:40:02 -89.023066 0.229163 BFGS: 77 16:40:02 -89.026021 0.113937 BFGS: 78 16:40:02 -89.026658 0.099974 BFGS: 79 16:40:02 -89.029152 0.170939 BFGS: 80 16:40:02 -89.041003 0.304621 BFGS: 81 16:40:03 -89.075370 0.601618 BFGS: 82 16:40:03 -89.160304 1.231079 BFGS: 83 16:40:03 -89.302361 1.941944 BFGS: 84 16:40:03 -89.513478 2.630875 BFGS: 85 16:40:03 -89.757288 3.090874 BFGS: 86 16:40:03 -89.981587 3.253748 BFGS: 87 16:40:03 -90.182057 3.270861 BFGS: 88 16:40:03 -90.364221 3.219772 BFGS: 89 16:40:03 -90.533219 3.134485 BFGS: 90 16:40:03 -90.691986 3.032950 BFGS: 91 16:40:04 -90.842754 2.923209 BFGS: 92 16:40:04 -90.986674 2.809795 BFGS: 93 16:40:04 -91.124553 2.694658 BFGS: 94 16:40:04 -91.256736 2.579044 BFGS: 95 16:40:04 -91.383451 2.463430 BFGS: 96 16:40:04 -91.504726 2.348297 BFGS: 97 16:40:04 -91.620569 2.233905 BFGS: 98 16:40:04 -91.730918 2.120727 BFGS: 99 16:40:04 -91.835744 2.009222 BFGS: 100 16:40:04 -91.935021 1.900140 BFGS: 101 16:40:04 -92.028797 1.794305 BFGS: 102 16:40:04 -92.117176 1.692872 BFGS: 103 16:40:04 -92.200376 1.597091 BFGS: 104 16:40:04 -92.278712 1.508528 BFGS: 105 16:40:04 -92.352644 1.428760 BFGS: 106 16:40:04 -92.422758 1.359508 BFGS: 107 16:40:04 -92.489786 1.302168 BFGS: 108 16:40:04 -92.554556 1.257756 BFGS: 109 16:40:04 -92.617957 1.226178 BFGS: 110 16:40:04 -92.680810 1.205933 BFGS: 111 16:40:04 -92.743729 1.193129 BFGS: 112 16:40:04 -92.806722 1.180354 BFGS: 113 16:40:04 -92.869784 1.169014 BFGS: 114 16:40:05 -92.933103 1.156789 BFGS: 115 16:40:05 -92.996604 1.146886 BFGS: 116 16:40:05 -93.060574 1.135467 BFGS: 117 16:40:05 -93.124898 1.128094 BFGS: 118 16:40:05 -93.190071 1.119534 BFGS: 119 16:40:05 -93.256173 1.120917 BFGS: 120 16:40:05 -93.324392 1.228238 BFGS: 121 16:40:05 -93.395544 1.387690 BFGS: 122 16:40:05 -93.471571 1.585439 BFGS: 123 16:40:05 -93.553973 1.802484 BFGS: 124 16:40:05 -93.644249 2.039355 BFGS: 125 16:40:05 -93.743092 2.269524 BFGS: 126 16:40:05 -93.850003 2.474534 BFGS: 127 16:40:05 -93.963346 2.636176 BFGS: 128 16:40:05 -94.080696 2.749558 BFGS: 129 16:40:05 -94.199441 2.816876 BFGS: 130 16:40:05 -94.317108 2.842398 BFGS: 131 16:40:05 -94.432716 2.830796 BFGS: 132 16:40:05 -94.546047 2.819205 BFGS: 133 16:40:05 -94.656556 2.777950 BFGS: 134 16:40:05 -94.765173 2.776133 BFGS: 135 16:40:05 -94.871735 2.747158 BFGS: 136 16:40:05 -94.977549 2.759315 BFGS: 137 16:40:05 -95.083086 2.773857 BFGS: 138 16:40:05 -95.189360 2.808011 BFGS: 139 16:40:06 -95.297359 2.855701 BFGS: 140 16:40:06 -95.407714 2.911889 BFGS: 141 16:40:06 -95.520613 2.969949 BFGS: 142 16:40:06 -95.636048 3.028153 BFGS: 143 16:40:06 -95.754033 3.085586 BFGS: 144 16:40:06 -95.874590 3.141852 BFGS: 145 16:40:06 -95.997745 3.196691 BFGS: 146 16:40:06 -96.123522 3.249976 BFGS: 147 16:40:06 -96.251944 3.301651 BFGS: 148 16:40:06 -96.383035 3.351708 BFGS: 149 16:40:06 -96.516817 3.400175 BFGS: 150 16:40:06 -96.653308 3.447100 BFGS: 151 16:40:06 -96.792528 3.492548 BFGS: 152 16:40:06 -96.934492 3.536592 BFGS: 153 16:40:07 -97.079215 3.579315 BFGS: 154 16:40:07 -97.226711 3.620804 BFGS: 155 16:40:07 -97.376992 3.661148 BFGS: 156 16:40:07 -97.530067 3.700441 BFGS: 157 16:40:07 -97.685948 3.738777 BFGS: 158 16:40:07 -97.844641 3.776253 BFGS: 159 16:40:07 -98.006153 3.812965 BFGS: 160 16:40:07 -98.170491 3.849010 BFGS: 161 16:40:07 -98.337659 3.884483 BFGS: 162 16:40:07 -98.507661 3.919480 BFGS: 163 16:40:07 -98.680499 3.954096 BFGS: 164 16:40:07 -98.856174 3.988424 BFGS: 165 16:40:07 -99.034685 4.022555 BFGS: 166 16:40:07 -99.216031 4.056577 BFGS: 167 16:40:07 -99.400209 4.090577 BFGS: 168 16:40:08 -99.587211 4.124636 BFGS: 169 16:40:08 -99.777031 4.158835 BFGS: 170 16:40:08 -99.969658 4.193245 BFGS: 171 16:40:08 -100.165078 4.227937 BFGS: 172 16:40:08 -100.363274 4.262973 BFGS: 173 16:40:08 -100.564225 4.298407 BFGS: 174 16:40:08 -100.767903 4.334287 BFGS: 175 16:40:08 -100.974280 4.370650 BFGS: 176 16:40:08 -101.183315 4.407522 BFGS: 177 16:40:08 -101.394966 4.444916 BFGS: 178 16:40:08 -101.609179 4.482830 BFGS: 179 16:40:08 -101.825892 4.521246 BFGS: 180 16:40:08 -102.045033 4.560124 BFGS: 181 16:40:08 -102.266518 4.599400 BFGS: 182 16:40:09 -102.490249 4.638985 BFGS: 183 16:40:09 -102.716115 4.678752 BFGS: 184 16:40:09 -102.943985 4.718539 BFGS: 185 16:40:09 -103.173714 4.758133 BFGS: 186 16:40:09 -103.405135 4.797256 BFGS: 187 16:40:09 -103.638064 4.835531 BFGS: 188 16:40:09 -103.872361 4.872149 BFGS: 189 16:40:09 -104.107420 4.908988 BFGS: 190 16:40:09 -104.343088 4.945483 BFGS: 191 16:40:09 -104.579028 4.981804 BFGS: 192 16:40:09 -104.814986 5.017398 BFGS: 193 16:40:09 -105.050592 5.052055 BFGS: 194 16:40:09 -105.285492 5.085206 BFGS: 195 16:40:10 -105.519251 5.116397 BFGS: 196 16:40:10 -105.751411 5.144971 BFGS: 197 16:40:10 -105.981446 5.170276 BFGS: 198 16:40:10 -106.208786 5.191507 BFGS: 199 16:40:10 -106.432792 5.207795 BFGS: 200 16:40:10 -106.652765 5.218121 BFGS: 201 16:40:10 -106.867935 5.221342 BFGS: 202 16:40:10 -107.077460 5.216124 BFGS: 203 16:40:10 -107.280426 5.200928 BFGS: 204 16:40:10 -107.475844 5.173935 BFGS: 205 16:40:10 -107.662659 5.132980 BFGS: 206 16:40:10 -107.839763 5.075423 BFGS: 207 16:40:10 -108.006028 4.997974 BFGS: 208 16:40:11 -108.160367 4.896388 BFGS: 209 16:40:11 -108.301867 4.764963 BFGS: 210 16:40:11 -108.430055 4.595562 BFGS: 211 16:40:11 -108.545511 4.375608 BFGS: 212 16:40:12 -108.651357 4.083283 BFGS: 213 16:40:12 -108.757445 3.673851 BFGS: 214 16:40:12 -108.894203 3.283515 BFGS: 215 16:40:12 -109.089417 3.434946 BFGS: 216 16:40:12 -109.253137 3.271871 BFGS: 217 16:40:13 -109.382276 3.042321 BFGS: 218 16:40:13 -109.494842 2.798657 BFGS: 219 16:40:13 -109.596037 2.549460 BFGS: 220 16:40:13 -109.687305 2.301835 BFGS: 221 16:40:13 -109.769543 2.056021 BFGS: 222 16:40:13 -109.843015 1.813980 BFGS: 223 16:40:13 -109.907975 1.575368 BFGS: 224 16:40:13 -109.964511 1.340706 BFGS: 225 16:40:13 -110.012715 1.109693 BFGS: 226 16:40:14 -110.052620 0.882298 BFGS: 227 16:40:14 -110.084243 0.658127 BFGS: 228 16:40:14 -110.107560 0.436664 BFGS: 229 16:40:14 -110.122500 0.277399 BFGS: 230 16:40:14 -110.128914 0.207014 BFGS: 231 16:40:14 -110.129578 0.196403 BFGS: 232 16:40:14 -110.131542 0.176308 BFGS: 233 16:40:14 -110.134726 0.157833 BFGS: 234 16:40:14 -110.139273 0.136799 BFGS: 235 16:40:15 -110.142697 0.095858 BFGS: 236 16:40:15 -110.143987 0.042622 BFGS: 237 16:40:15 -110.144203 0.015862 BFGS: 238 16:40:15 -110.144229 0.007133 BFGS: 239 16:40:15 -110.144233 0.003229 BFGS: 240 16:40:15 -110.144234 0.001108 BFGS: 241 16:40:16 -110.144234 0.000436 BFGS: 242 16:40:16 -110.144234 0.000162 BFGS: 243 16:40:16 -110.144234 0.000018 BFGS: 244 16:40:16 -110.144234 0.000002 BFGS: 245 16:40:16 -110.144234 0.000000 BFGS: 246 16:40:16 -110.144234 0.000000 BFGS: 247 16:40:16 -110.144234 0.000000 Minimization converged after 247 steps. Maximum force component: 4.1920870108569375e-09 eV/Angstrom Maximum stress component: 9.016164687359078e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.25 0.25 0.16666667] [0.75 0.75 0.16666667] [0.75 0.25 0.83333333] [0.25 0.75 0.83333333] [0.75 0.75 0.83333333] [0.25 0.25 0.83333333] [0.25 0.75 0.16666667] [0.75 0.25 0.16666667] [1. 0.75 0.66666667] [1. 0.25 0.66666667] [1. 0.75 0.33333333] [1. 0.25 0.33333333] [0.5 0.25 0.66666667] [0.5 0.75 0.66666667] [0.5 0.25 0.33333333] [0.5 0.75 0.33333333]] cellpar = Cell([[5.621106784504648, 1.0944861251347333e-35, 0.0], [-1.2212876203025036e-35, 3.45194867077299, 0.0], [0.0, 0.0, 4.868021272971672]]) forces = [[ 1.33028142e-29 -3.40388419e-31 -4.19208701e-09] [ 5.54283923e-30 3.40388419e-31 -4.19208701e-09] [ 1.51042369e-29 6.80776838e-31 4.19208701e-09] [ 1.33028142e-29 -1.02116526e-30 4.19208701e-09] [ 1.60742338e-29 -3.06349577e-30 4.19208701e-09] [-4.43427139e-30 3.40388419e-31 4.19208701e-09] [ 3.10398997e-29 2.04233051e-30 -4.19208701e-09] [ 6.02141286e-66 -1.70194210e-30 -4.19208701e-09] [ 2.21713569e-30 -8.27198997e-10 2.33708797e-09] [-2.21713569e-30 8.27198997e-10 2.33708797e-09] [ 4.43427139e-30 -8.27198997e-10 -2.33708797e-09] [-2.92660173e-45 8.27198997e-10 -2.33708797e-09] [ 2.21713569e-30 -8.27198997e-10 2.33708797e-09] [-2.21713569e-30 8.27198997e-10 2.33708797e-09] [ 1.10856785e-30 -8.27198997e-10 -2.33708797e-09] [-2.92660173e-45 8.27198997e-10 -2.33708797e-09]] stress = [-7.12076649e-10 9.01616469e-10 -4.54157931e-10 0.00000000e+00 0.00000000e+00 -2.99526552e-43] energy per atom = -6.88401460621811 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.25 0.25 0.10134088] [0. 0.12560938 0.81864012]] spacegroup = 65 cell = [[4.9133, 0, 0], [0, 5.4843, 0], [0, 0, 6.7476]] ========================================= Step Time Energy fmax BFGS: 0 16:40:23 130.120323 172.425164 BFGS: 1 16:40:23 82.548349 79.155715 BFGS: 2 16:40:24 53.417735 64.036264 BFGS: 3 16:40:24 29.321585 53.605665 BFGS: 4 16:40:24 10.771160 45.261979 BFGS: 5 16:40:24 -2.222852 40.929385 BFGS: 6 16:40:24 -17.732125 32.620586 BFGS: 7 16:40:24 -27.384937 28.162319 BFGS: 8 16:40:24 -35.333571 24.448575 BFGS: 9 16:40:24 -41.312621 21.624347 BFGS: 10 16:40:24 -46.000175 19.388960 BFGS: 11 16:40:24 -49.810477 17.554594 BFGS: 12 16:40:24 -52.991659 16.007517 BFGS: 13 16:40:24 -55.701668 14.674902 BFGS: 14 16:40:24 -58.046275 13.507844 BFGS: 15 16:40:24 -60.099353 12.472166 BFGS: 16 16:40:24 -61.914346 11.572797 BFGS: 17 16:40:24 -63.531087 10.898849 BFGS: 18 16:40:24 -64.980025 10.273372 BFGS: 19 16:40:24 -66.284959 9.689764 BFGS: 20 16:40:24 -67.464844 9.143111 BFGS: 21 16:40:24 -68.536179 8.653619 BFGS: 22 16:40:24 -69.518417 8.256443 BFGS: 23 16:40:24 -70.434930 7.962307 BFGS: 24 16:40:24 -71.315755 7.773853 BFGS: 25 16:40:24 -72.196047 7.659338 BFGS: 26 16:40:24 -73.039774 7.575259 BFGS: 27 16:40:24 -73.848973 7.498760 BFGS: 28 16:40:24 -74.651383 7.324557 BFGS: 29 16:40:24 -75.440615 7.029074 BFGS: 30 16:40:25 -76.202834 6.589323 BFGS: 31 16:40:25 -76.919795 5.999418 BFGS: 32 16:40:25 -77.571737 5.284024 BFGS: 33 16:40:25 -78.143060 4.746878 BFGS: 34 16:40:25 -78.627580 4.238995 BFGS: 35 16:40:25 -79.029054 3.759309 BFGS: 36 16:40:25 -79.357579 3.320637 BFGS: 37 16:40:25 -79.625413 2.927244 BFGS: 38 16:40:25 -79.844264 2.577921 BFGS: 39 16:40:25 -80.024116 2.268712 BFGS: 40 16:40:25 -80.173008 1.994716 BFGS: 41 16:40:25 -80.297240 1.751061 BFGS: 42 16:40:25 -80.401715 1.533350 BFGS: 43 16:40:25 -80.490259 1.337820 BFGS: 44 16:40:25 -80.565905 1.161336 BFGS: 45 16:40:25 -80.631095 1.001328 BFGS: 46 16:40:25 -80.687835 0.855705 BFGS: 47 16:40:25 -80.737800 0.822456 BFGS: 48 16:40:25 -80.782403 0.820517 BFGS: 49 16:40:25 -80.822837 0.821451 BFGS: 50 16:40:25 -80.860100 0.824399 BFGS: 51 16:40:25 -80.895016 0.868487 BFGS: 52 16:40:25 -80.928252 0.916717 BFGS: 53 16:40:25 -80.960339 0.958352 BFGS: 54 16:40:25 -80.991695 0.993887 BFGS: 55 16:40:25 -81.022660 1.023646 BFGS: 56 16:40:25 -81.053493 1.047914 BFGS: 57 16:40:25 -81.084387 1.066950 BFGS: 58 16:40:25 -81.115480 1.080982 BFGS: 59 16:40:25 -81.146868 1.090202 BFGS: 60 16:40:25 -81.178612 1.094761 BFGS: 61 16:40:25 -81.210743 1.094765 BFGS: 62 16:40:25 -81.243266 1.090282 BFGS: 63 16:40:25 -81.276159 1.081347 BFGS: 64 16:40:25 -81.309375 1.067979 BFGS: 65 16:40:25 -81.342837 1.050206 BFGS: 66 16:40:25 -81.376437 1.028093 BFGS: 67 16:40:25 -81.410036 1.001788 BFGS: 68 16:40:25 -81.443469 0.971560 BFGS: 69 16:40:26 -81.476552 0.937847 BFGS: 70 16:40:26 -81.509097 0.901280 BFGS: 71 16:40:26 -81.540937 0.908016 BFGS: 72 16:40:26 -81.571943 0.933601 BFGS: 73 16:40:26 -81.602046 0.963695 BFGS: 74 16:40:26 -81.631242 0.997064 BFGS: 75 16:40:26 -81.659594 1.032002 BFGS: 76 16:40:26 -81.687215 1.066610 BFGS: 77 16:40:26 -81.714267 1.099064 BFGS: 78 16:40:26 -81.740982 1.127761 BFGS: 79 16:40:26 -81.767688 1.151362 BFGS: 80 16:40:26 -81.794810 1.168797 BFGS: 81 16:40:26 -81.822857 1.179249 BFGS: 82 16:40:26 -81.851318 1.182183 BFGS: 83 16:40:26 -81.880094 1.178311 BFGS: 84 16:40:26 -81.909418 1.168911 BFGS: 85 16:40:26 -81.939508 1.155403 BFGS: 86 16:40:26 -81.970557 1.139130 BFGS: 87 16:40:26 -82.002718 1.121215 BFGS: 88 16:40:26 -82.036096 1.102512 BFGS: 89 16:40:26 -82.070749 1.083629 BFGS: 90 16:40:26 -82.106690 1.064978 BFGS: 91 16:40:26 -82.143903 1.046838 BFGS: 92 16:40:26 -82.182344 1.029404 BFGS: 93 16:40:26 -82.221954 1.012824 BFGS: 94 16:40:26 -82.262663 0.997217 BFGS: 95 16:40:27 -82.304392 0.982679 BFGS: 96 16:40:27 -82.347056 0.976476 BFGS: 97 16:40:27 -82.390564 1.034170 BFGS: 98 16:40:27 -82.434817 1.094837 BFGS: 99 16:40:27 -82.479710 1.176761 BFGS: 100 16:40:27 -82.525122 1.282416 BFGS: 101 16:40:27 -82.570908 1.390552 BFGS: 102 16:40:27 -82.616901 1.502095 BFGS: 103 16:40:27 -82.662843 1.618222 BFGS: 104 16:40:27 -82.708934 1.738547 BFGS: 105 16:40:27 -82.755482 1.862648 BFGS: 106 16:40:27 -82.802913 1.990054 BFGS: 107 16:40:27 -82.851771 2.120234 BFGS: 108 16:40:27 -82.902719 2.252588 BFGS: 109 16:40:27 -82.956531 2.386432 BFGS: 110 16:40:27 -83.014071 2.520983 BFGS: 111 16:40:27 -83.076268 2.655367 BFGS: 112 16:40:27 -83.144083 2.788639 BFGS: 113 16:40:27 -83.218471 2.919821 BFGS: 114 16:40:27 -83.300357 3.047944 BFGS: 115 16:40:27 -83.390613 3.172092 BFGS: 116 16:40:27 -83.490050 3.291439 BFGS: 117 16:40:27 -83.599412 3.405277 BFGS: 118 16:40:27 -83.719376 3.513031 BFGS: 119 16:40:27 -83.850556 3.614269 BFGS: 120 16:40:27 -83.993504 3.708699 BFGS: 121 16:40:27 -84.148715 3.796164 BFGS: 122 16:40:27 -84.316626 3.876632 BFGS: 123 16:40:27 -84.497624 3.950183 BFGS: 124 16:40:27 -84.692041 4.016991 BFGS: 125 16:40:27 -84.900159 4.077307 BFGS: 126 16:40:27 -85.122210 4.131445 BFGS: 127 16:40:27 -85.358372 4.179765 BFGS: 128 16:40:27 -85.608773 4.222660 BFGS: 129 16:40:27 -85.873487 4.260543 BFGS: 130 16:40:27 -86.152530 4.293835 BFGS: 131 16:40:27 -86.445861 4.322960 BFGS: 132 16:40:27 -86.753379 4.348337 BFGS: 133 16:40:27 -87.074915 4.370374 BFGS: 134 16:40:27 -87.410236 4.389464 BFGS: 135 16:40:27 -87.759034 4.405987 BFGS: 136 16:40:27 -88.120925 4.420307 BFGS: 137 16:40:27 -88.495442 4.432778 BFGS: 138 16:40:27 -88.882029 4.443742 BFGS: 139 16:40:28 -89.280028 4.453540 BFGS: 140 16:40:28 -89.688673 4.462517 BFGS: 141 16:40:28 -90.107064 4.471034 BFGS: 142 16:40:28 -90.534157 4.479481 BFGS: 143 16:40:28 -90.968728 4.488294 BFGS: 144 16:40:28 -91.409345 4.497975 BFGS: 145 16:40:28 -91.854328 4.509121 BFGS: 146 16:40:28 -92.301695 4.522454 BFGS: 147 16:40:28 -92.749117 4.538869 BFGS: 148 16:40:28 -93.193848 4.559496 BFGS: 149 16:40:28 -93.633138 4.584821 BFGS: 150 16:40:28 -94.064300 4.614226 BFGS: 151 16:40:28 -94.484245 4.647062 BFGS: 152 16:40:28 -94.889491 4.682555 BFGS: 153 16:40:28 -95.276206 4.719678 BFGS: 154 16:40:28 -95.640313 4.756938 BFGS: 155 16:40:28 -95.977677 4.792060 BFGS: 156 16:40:28 -96.284437 4.821470 BFGS: 157 16:40:29 -96.557592 4.839440 BFGS: 158 16:40:29 -96.796093 4.836624 BFGS: 159 16:40:29 -97.002968 4.797548 BFGS: 160 16:40:29 -97.185110 4.699315 BFGS: 161 16:40:29 -97.316640 4.568523 BFGS: 162 16:40:29 -97.425570 4.422429 BFGS: 163 16:40:29 -97.526529 4.262849 BFGS: 164 16:40:29 -97.625060 4.089172 BFGS: 165 16:40:30 -97.723143 3.899849 BFGS: 166 16:40:30 -97.821404 3.692553 BFGS: 167 16:40:30 -97.919914 3.464140 BFGS: 168 16:40:30 -98.018500 3.210431 BFGS: 169 16:40:30 -98.116911 2.925696 BFGS: 170 16:40:30 -98.214942 2.892988 BFGS: 171 16:40:30 -98.312622 2.870715 BFGS: 172 16:40:30 -98.410689 2.847462 BFGS: 173 16:40:30 -98.512332 2.821458 BFGS: 174 16:40:30 -98.633902 2.780667 BFGS: 175 16:40:30 -98.746055 2.716401 BFGS: 176 16:40:30 -98.870687 2.639356 BFGS: 177 16:40:30 -98.977706 2.573228 BFGS: 178 16:40:31 -99.077560 2.514418 BFGS: 179 16:40:31 -99.175539 2.460560 BFGS: 180 16:40:31 -99.273757 2.410596 BFGS: 181 16:40:31 -99.373192 2.363840 BFGS: 182 16:40:31 -99.474317 2.363983 BFGS: 183 16:40:31 -99.577367 2.438460 BFGS: 184 16:40:32 -99.682460 2.511221 BFGS: 185 16:40:32 -99.789656 2.582899 BFGS: 186 16:40:32 -99.898989 2.654059 BFGS: 187 16:40:32 -100.010483 2.725230 BFGS: 188 16:40:32 -100.124156 2.796917 BFGS: 189 16:40:32 -100.240030 2.869607 BFGS: 190 16:40:32 -100.357312 2.943221 BFGS: 191 16:40:33 -100.474663 3.017209 BFGS: 192 16:40:33 -100.592254 3.091871 BFGS: 193 16:40:33 -100.710230 3.167451 BFGS: 194 16:40:33 -100.828718 3.244137 BFGS: 195 16:40:33 -100.947830 3.322058 BFGS: 196 16:40:33 -101.067666 3.401276 BFGS: 197 16:40:33 -101.188313 3.481786 BFGS: 198 16:40:33 -101.309852 3.563500 BFGS: 199 16:40:34 -101.432359 3.646244 BFGS: 200 16:40:34 -101.555902 3.729739 BFGS: 201 16:40:34 -101.680554 3.813591 BFGS: 202 16:40:34 -101.806386 3.897266 BFGS: 203 16:40:34 -101.933477 3.980071 BFGS: 204 16:40:34 -102.061923 4.061116 BFGS: 205 16:40:34 -102.191839 4.139281 BFGS: 206 16:40:34 -102.323379 4.213167 BFGS: 207 16:40:34 -102.456752 4.281031 BFGS: 208 16:40:34 -102.592247 4.340719 BFGS: 209 16:40:34 -102.730269 4.389568 BFGS: 210 16:40:34 -102.871382 4.424302 BFGS: 211 16:40:34 -103.016374 4.440890 BFGS: 212 16:40:34 -103.166333 4.434390 BFGS: 213 16:40:34 -103.322754 4.398750 BFGS: 214 16:40:34 -103.487671 4.326557 BFGS: 215 16:40:34 -103.663860 4.208686 BFGS: 216 16:40:34 -103.855142 4.033742 BFGS: 217 16:40:34 -104.066919 3.787051 BFGS: 218 16:40:34 -104.307233 3.448553 BFGS: 219 16:40:34 -104.589157 2.987727 BFGS: 220 16:40:34 -104.937332 2.481596 BFGS: 221 16:40:35 -105.412281 2.428703 BFGS: 222 16:40:35 -105.615869 2.320056 BFGS: 223 16:40:35 -105.763364 2.190574 BFGS: 224 16:40:35 -105.882604 2.052909 BFGS: 225 16:40:35 -105.982450 1.911153 BFGS: 226 16:40:35 -106.066892 1.898258 BFGS: 227 16:40:35 -106.138281 2.064493 BFGS: 228 16:40:35 -106.198594 2.241691 BFGS: 229 16:40:35 -106.249914 2.430826 BFGS: 230 16:40:35 -106.294330 2.630324 BFGS: 231 16:40:35 -106.333481 2.836285 BFGS: 232 16:40:35 -106.368345 3.043747 BFGS: 233 16:40:36 -106.399468 3.248107 BFGS: 234 16:40:36 -106.427216 3.445755 BFGS: 235 16:40:36 -106.451879 3.634071 BFGS: 236 16:40:36 -106.473698 3.811181 BFGS: 237 16:40:36 -106.492894 3.975602 BFGS: 238 16:40:36 -106.509691 4.125826 BFGS: 239 16:40:36 -106.524389 4.259776 BFGS: 240 16:40:36 -106.537516 4.374004 BFGS: 241 16:40:36 -106.550187 4.462463 BFGS: 242 16:40:36 -106.564732 4.515327 BFGS: 243 16:40:37 -106.585009 4.519928 BFGS: 244 16:40:37 -106.615629 4.463364 BFGS: 245 16:40:37 -106.661084 4.334343 BFGS: 246 16:40:37 -106.725188 4.397300 BFGS: 247 16:40:37 -106.794040 4.382872 BFGS: 248 16:40:37 -106.857955 4.318570 BFGS: 249 16:40:37 -106.915983 4.222837 BFGS: 250 16:40:38 -106.966712 4.099094 BFGS: 251 16:40:38 -107.007861 3.938214 BFGS: 252 16:40:38 -107.030392 3.775966 BFGS: 253 16:40:38 -107.041011 3.671849 BFGS: 254 16:40:38 -107.050813 3.530763 BFGS: 255 16:40:38 -107.054257 3.495331 BFGS: 256 16:40:38 -107.056155 3.479745 BFGS: 257 16:40:38 -107.056553 3.491707 BFGS: 258 16:40:38 -107.057647 3.542930 BFGS: 259 16:40:38 -107.058295 3.566342 BFGS: 260 16:40:38 -107.060406 3.617308 BFGS: 261 16:40:38 -107.063852 3.661850 BFGS: 262 16:40:38 -107.072944 3.721766 BFGS: 263 16:40:38 -107.089603 3.770168 BFGS: 264 16:40:39 -107.116392 3.803154 BFGS: 265 16:40:39 -107.155082 3.822736 BFGS: 266 16:40:39 -107.206152 3.830698 BFGS: 267 16:40:39 -107.269386 3.828348 BFGS: 268 16:40:39 -107.344258 3.816519 BFGS: 269 16:40:40 -107.430136 3.795647 BFGS: 270 16:40:40 -107.526366 3.765846 BFGS: 271 16:40:40 -107.632288 3.726981 BFGS: 272 16:40:40 -107.747232 3.678728 BFGS: 273 16:40:40 -107.870485 3.620629 BFGS: 274 16:40:40 -108.001274 3.574716 BFGS: 275 16:40:40 -108.138739 3.578831 BFGS: 276 16:40:40 -108.281923 3.566895 BFGS: 277 16:40:41 -108.429774 3.537965 BFGS: 278 16:40:41 -108.581152 3.490944 BFGS: 279 16:40:41 -108.734847 3.424577 BFGS: 280 16:40:41 -108.889600 3.337422 BFGS: 281 16:40:41 -109.044119 3.227791 BFGS: 282 16:40:42 -109.197090 3.093637 BFGS: 283 16:40:42 -109.347168 2.932370 BFGS: 284 16:40:42 -109.492951 2.740548 BFGS: 285 16:40:42 -109.632917 2.513338 BFGS: 286 16:40:42 -109.765299 2.243482 BFGS: 287 16:40:42 -109.887835 1.919060 BFGS: 288 16:40:42 -109.997163 1.517534 BFGS: 289 16:40:42 -110.086855 0.983470 BFGS: 290 16:40:42 -110.131175 0.299920 BFGS: 291 16:40:42 -110.136026 0.202448 BFGS: 292 16:40:42 -110.141546 0.189906 BFGS: 293 16:40:42 -110.143045 0.130542 BFGS: 294 16:40:42 -110.143860 0.076582 BFGS: 295 16:40:43 -110.144174 0.027655 BFGS: 296 16:40:43 -110.144231 0.006969 BFGS: 297 16:40:43 -110.144234 0.001406 BFGS: 298 16:40:43 -110.144234 0.000320 BFGS: 299 16:40:43 -110.144234 0.000024 BFGS: 300 16:40:43 -110.144234 0.000004 BFGS: 301 16:40:43 -110.144234 0.000000 BFGS: 302 16:40:43 -110.144234 0.000000 BFGS: 303 16:40:44 -110.144234 0.000000 Minimization converged after 303 steps. Maximum force component: 1.0241573145108873e-09 eV/Angstrom Maximum stress component: 1.240085248361224e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[2.50000000e-01 2.50000000e-01 1.66666667e-01] [7.50000000e-01 7.50000000e-01 1.66666667e-01] [7.50000000e-01 2.50000000e-01 8.33333333e-01] [2.50000000e-01 7.50000000e-01 8.33333333e-01] [7.50000000e-01 7.50000000e-01 8.33333333e-01] [2.50000000e-01 2.50000000e-01 8.33333333e-01] [2.50000000e-01 7.50000000e-01 1.66666667e-01] [7.50000000e-01 2.50000000e-01 1.66666667e-01] [9.03851199e-17 2.50000000e-01 6.66666667e-01] [9.03851199e-17 7.50000000e-01 6.66666667e-01] [9.03851199e-17 2.50000000e-01 3.33333333e-01] [9.03851199e-17 7.50000000e-01 3.33333333e-01] [5.00000000e-01 7.50000000e-01 6.66666667e-01] [5.00000000e-01 2.50000000e-01 6.66666667e-01] [5.00000000e-01 7.50000000e-01 3.33333333e-01] [5.00000000e-01 2.50000000e-01 3.33333333e-01]] cellpar = Cell([[5.621106784853222, -3.771499524902232e-35, 0.0], [1.4043205381413116e-34, 3.451948670729594, 0.0], [0.0, 0.0, 4.868021272997838]]) forces = [[ 2.21713569e-29 -1.70194210e-31 8.16767431e-10] [-2.88227640e-29 -1.70194210e-31 8.16767431e-10] [ 1.21942463e-29 -3.40388419e-31 -8.16767431e-10] [-1.77370855e-29 1.19007541e-64 -8.16767431e-10] [-1.33028142e-29 1.70194210e-31 -8.16767431e-10] [ 8.86854277e-30 1.70194210e-31 -8.16767431e-10] [-3.99084425e-29 3.40388419e-31 8.16767431e-10] [ 2.10627891e-29 -1.41321455e-64 8.16767431e-10] [-6.36678509e-45 -1.56501417e-10 -1.02415731e-09] [ 6.36678509e-45 1.56501417e-10 -1.02415731e-09] [-2.21713569e-30 -1.56501417e-10 1.02415731e-09] [ 2.21713569e-30 1.56501417e-10 1.02415731e-09] [-6.36678509e-45 -1.56501417e-10 -1.02415731e-09] [ 6.36678509e-45 1.56501417e-10 -1.02415731e-09] [-4.43427139e-30 -1.56501417e-10 1.02415731e-09] [ 6.36678509e-45 1.56501417e-10 1.02415731e-09]] stress = [ 3.65279964e-11 1.24008525e-10 -1.53350725e-11 0.00000000e+00 0.00000000e+00 4.16529713e-46] energy per atom = -6.8840146062181065 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC16_65_mn, while relaxed is A_hP2_191_d. Skipping parameter set 0. Prototype label changed during relaxation: test template prototype is A_oC16_65_mn, while relaxed is A_hP2_191_d. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.