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_LiyanageKimHouze_2014_FeC__SM_652425777808_001 ==== 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 09:39:59 -100.249985 56.327487 BFGS: 1 09:40:00 -113.082493 12.157921 BFGS: 2 09:40:00 -112.989902 13.794413 BFGS: 3 09:40:00 -115.190632 3.658919 BFGS: 4 09:40:00 -115.408602 1.601244 BFGS: 5 09:40:00 -115.504244 0.889511 BFGS: 6 09:40:00 -115.545015 0.904684 BFGS: 7 09:40:00 -115.606401 1.148350 BFGS: 8 09:40:00 -115.666411 1.227325 BFGS: 9 09:40:00 -115.723580 1.199742 BFGS: 10 09:40:00 -115.776244 1.098337 BFGS: 11 09:40:00 -115.822985 0.944457 BFGS: 12 09:40:00 -115.862736 0.753307 BFGS: 13 09:40:00 -115.894803 0.536628 BFGS: 14 09:40:00 -115.918894 0.380215 BFGS: 15 09:40:00 -115.935251 0.394222 BFGS: 16 09:40:00 -115.945084 0.407345 BFGS: 17 09:40:00 -115.951928 0.412716 BFGS: 18 09:40:00 -115.963917 0.410691 BFGS: 19 09:40:00 -115.977692 0.400119 BFGS: 20 09:40:00 -115.992806 0.383255 BFGS: 21 09:40:00 -116.008748 0.361567 BFGS: 22 09:40:01 -116.025047 0.336095 BFGS: 23 09:40:01 -116.041288 0.325496 BFGS: 24 09:40:01 -116.057117 0.352486 BFGS: 25 09:40:01 -116.072254 0.375692 BFGS: 26 09:40:01 -116.086492 0.395277 BFGS: 27 09:40:01 -116.099693 0.411352 BFGS: 28 09:40:01 -116.111781 0.423981 BFGS: 29 09:40:01 -116.122721 0.432343 BFGS: 30 09:40:01 -116.131685 0.420073 BFGS: 31 09:40:01 -116.141975 0.438290 BFGS: 32 09:40:01 -116.148450 0.445605 BFGS: 33 09:40:01 -116.152339 0.286180 BFGS: 34 09:40:01 -116.157261 0.274995 BFGS: 35 09:40:01 -116.165321 0.421865 BFGS: 36 09:40:01 -116.170057 0.332452 BFGS: 37 09:40:01 -116.172850 0.133908 BFGS: 38 09:40:02 -116.173599 0.059299 BFGS: 39 09:40:02 -116.173735 0.030495 BFGS: 40 09:40:02 -116.173748 0.008446 BFGS: 41 09:40:02 -116.173749 0.001143 BFGS: 42 09:40:02 -116.173749 0.000303 BFGS: 43 09:40:02 -116.173749 0.000089 BFGS: 44 09:40:02 -116.173749 0.000012 BFGS: 45 09:40:02 -116.173749 0.000000 BFGS: 46 09:40:02 -116.173749 0.000000 BFGS: 47 09:40:02 -116.173749 0.000000 Minimization converged after 47 steps. Maximum force component: 4.423862428725584e-09 eV/Angstrom Maximum stress component: 2.668457792860176e-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 0.17003653] [0.75 0.75 0.17003653] [0.75 0.25 0.82996347] [0.25 0.75 0.82996347] [0.75 0.75 0.82996347] [0.25 0.25 0.82996347] [0.25 0.75 0.17003653] [0.75 0.25 0.17003653] [1. 0.8394899 0.6720712 ] [1. 0.1605101 0.6720712 ] [1. 0.8394899 0.3279288 ] [1. 0.1605101 0.3279288 ] [0.5 0.3394899 0.6720712 ] [0.5 0.6605101 0.6720712 ] [0.5 0.3394899 0.3279288 ] [0.5 0.6605101 0.3279288 ]] cellpar = Cell([[4.935718895457055, 8.0809002845577e-36, 0.0], [-1.6986433123385012e-35, 5.160082779638997, 0.0], [0.0, 0.0, 4.416776769202087]]) forces = [[-3.34998325e-66 1.01764689e-30 -1.77773900e-09] [-4.86699459e-30 -1.01764689e-30 -1.77773900e-09] [ 6.69996651e-66 -2.03529379e-30 1.77773900e-09] [ 7.17881703e-30 2.03529379e-30 1.77773900e-09] [ 3.89359568e-30 -1.52647034e-30 1.77773900e-09] [ 9.73398919e-31 1.51851997e-30 1.77773900e-09] [-3.04187162e-30 1.01764689e-30 -1.77773900e-09] [ 6.69996651e-66 -2.03529379e-30 -1.77773900e-09] [-1.43813635e-44 4.36872331e-09 -4.42386243e-09] [ 9.73398919e-31 -4.36872331e-09 -4.42386243e-09] [-1.43813635e-44 4.36872331e-09 4.42386243e-09] [ 9.73398919e-31 -4.36872331e-09 4.42386243e-09] [-1.43813635e-44 4.36872331e-09 -4.42386243e-09] [ 4.86699459e-31 -4.36872331e-09 -4.42386243e-09] [ 6.08374324e-31 4.36872331e-09 4.42386243e-09] [ 8.21305338e-31 -4.36872331e-09 4.42386243e-09]] stress = [-2.66845779e-10 2.19112272e-10 1.37672371e-10 0.00000000e+00 0.00000000e+00 9.67928704e-34] energy per atom = -7.260859296631768 =============================================== ==== 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 09:40:11 -76.925510 57.158044 BFGS: 1 09:40:11 -97.651773 17.812863 BFGS: 2 09:40:11 -97.941470 26.702280 BFGS: 3 09:40:11 -101.780562 8.714558 BFGS: 4 09:40:11 -102.554884 4.445886 BFGS: 5 09:40:11 -102.997829 3.448945 BFGS: 6 09:40:11 -103.328990 3.328964 BFGS: 7 09:40:11 -103.597630 3.351283 BFGS: 8 09:40:11 -103.836170 3.274184 BFGS: 9 09:40:11 -104.053683 3.140352 BFGS: 10 09:40:12 -104.253847 2.968368 BFGS: 11 09:40:12 -104.438259 2.770124 BFGS: 12 09:40:12 -104.607624 2.553346 BFGS: 13 09:40:12 -104.762232 2.323322 BFGS: 14 09:40:12 -104.902180 2.083775 BFGS: 15 09:40:12 -105.027471 1.837355 BFGS: 16 09:40:12 -105.138065 1.585936 BFGS: 17 09:40:12 -105.233897 1.330784 BFGS: 18 09:40:12 -105.314881 1.115278 BFGS: 19 09:40:12 -105.380906 0.972311 BFGS: 20 09:40:12 -105.431816 0.808931 BFGS: 21 09:40:12 -105.467366 0.620520 BFGS: 22 09:40:12 -105.486749 0.400576 BFGS: 23 09:40:12 -105.491688 0.226568 BFGS: 24 09:40:12 -105.493919 0.216967 BFGS: 25 09:40:12 -105.501608 0.361556 BFGS: 26 09:40:12 -105.508687 0.583526 BFGS: 27 09:40:12 -105.517589 0.864312 BFGS: 28 09:40:12 -105.526940 0.960931 BFGS: 29 09:40:12 -105.538052 0.935060 BFGS: 30 09:40:12 -105.550014 0.836260 BFGS: 31 09:40:13 -105.560321 0.718167 BFGS: 32 09:40:13 -105.569244 0.594063 BFGS: 33 09:40:13 -105.576741 0.467536 BFGS: 34 09:40:13 -105.582655 0.339675 BFGS: 35 09:40:13 -105.586815 0.210717 BFGS: 36 09:40:13 -105.589060 0.079898 BFGS: 37 09:40:13 -105.589423 0.015680 BFGS: 38 09:40:13 -105.589435 0.010651 BFGS: 39 09:40:13 -105.589443 0.003530 BFGS: 40 09:40:13 -105.589443 0.002960 BFGS: 41 09:40:13 -105.589444 0.002410 BFGS: 42 09:40:13 -105.589444 0.002167 BFGS: 43 09:40:13 -105.589445 0.002441 BFGS: 44 09:40:13 -105.589446 0.003363 BFGS: 45 09:40:13 -105.589450 0.004984 BFGS: 46 09:40:13 -105.589461 0.009077 BFGS: 47 09:40:13 -105.589488 0.015985 BFGS: 48 09:40:13 -105.589558 0.026654 BFGS: 49 09:40:14 -105.589644 0.033370 BFGS: 50 09:40:14 -105.589743 0.037579 BFGS: 51 09:40:14 -105.589850 0.040470 BFGS: 52 09:40:14 -105.589965 0.042637 BFGS: 53 09:40:14 -105.590086 0.044412 BFGS: 54 09:40:14 -105.590212 0.045997 BFGS: 55 09:40:14 -105.590343 0.047513 BFGS: 56 09:40:14 -105.590479 0.049027 BFGS: 57 09:40:14 -105.590620 0.050561 BFGS: 58 09:40:14 -105.590767 0.052104 BFGS: 59 09:40:14 -105.590920 0.053614 BFGS: 60 09:40:14 -105.591080 0.055035 BFGS: 61 09:40:14 -105.591247 0.056312 BFGS: 62 09:40:14 -105.591421 0.057416 BFGS: 63 09:40:14 -105.591600 0.058362 BFGS: 64 09:40:14 -105.591783 0.059234 BFGS: 65 09:40:14 -105.591969 0.060173 BFGS: 66 09:40:15 -105.592158 0.061345 BFGS: 67 09:40:15 -105.592349 0.062890 BFGS: 68 09:40:15 -105.592543 0.064898 BFGS: 69 09:40:15 -105.592743 0.067415 BFGS: 70 09:40:15 -105.592949 0.070478 BFGS: 71 09:40:15 -105.593164 0.074135 BFGS: 72 09:40:15 -105.593389 0.078470 BFGS: 73 09:40:15 -105.593627 0.083644 BFGS: 74 09:40:15 -105.593877 0.090008 BFGS: 75 09:40:15 -105.594134 0.098387 BFGS: 76 09:40:15 -105.594397 0.109065 BFGS: 77 09:40:15 -105.594668 0.121813 BFGS: 78 09:40:15 -105.594946 0.136499 BFGS: 79 09:40:15 -105.595232 0.153023 BFGS: 80 09:40:15 -105.595524 0.171295 BFGS: 81 09:40:15 -105.595824 0.191229 BFGS: 82 09:40:15 -105.596130 0.212738 BFGS: 83 09:40:15 -105.596444 0.235736 BFGS: 84 09:40:15 -105.596765 0.260137 BFGS: 85 09:40:15 -105.597097 0.285861 BFGS: 86 09:40:15 -105.597439 0.312841 BFGS: 87 09:40:15 -105.597796 0.341024 BFGS: 88 09:40:15 -105.598169 0.370385 BFGS: 89 09:40:16 -105.598561 0.400929 BFGS: 90 09:40:16 -105.598978 0.432694 BFGS: 91 09:40:16 -105.599422 0.465747 BFGS: 92 09:40:16 -105.599897 0.500185 BFGS: 93 09:40:16 -105.600406 0.536121 BFGS: 94 09:40:16 -105.600954 0.573682 BFGS: 95 09:40:16 -105.601541 0.613007 BFGS: 96 09:40:16 -105.602170 0.654242 BFGS: 97 09:40:16 -105.602841 0.697542 BFGS: 98 09:40:16 -105.603553 0.743072 BFGS: 99 09:40:16 -105.604303 0.791007 BFGS: 100 09:40:16 -105.605088 0.841536 BFGS: 101 09:40:16 -105.605901 0.894861 BFGS: 102 09:40:16 -105.606737 0.951174 BFGS: 103 09:40:16 -105.607589 1.010612 BFGS: 104 09:40:16 -105.608455 1.073238 BFGS: 105 09:40:16 -105.609332 1.139085 BFGS: 106 09:40:16 -105.610219 1.208179 BFGS: 107 09:40:16 -105.611115 1.280541 BFGS: 108 09:40:16 -105.612019 1.356194 BFGS: 109 09:40:16 -105.612929 1.435152 BFGS: 110 09:40:16 -105.613846 1.517429 BFGS: 111 09:40:17 -105.614768 1.603033 BFGS: 112 09:40:17 -105.615694 1.691964 BFGS: 113 09:40:17 -105.616619 1.784226 BFGS: 114 09:40:17 -105.617544 1.879751 BFGS: 115 09:40:17 -105.618468 1.978445 BFGS: 116 09:40:17 -105.619392 2.080181 BFGS: 117 09:40:17 -105.620321 2.184804 BFGS: 118 09:40:17 -105.621260 2.292125 BFGS: 119 09:40:17 -105.622218 2.401918 BFGS: 120 09:40:17 -105.623208 2.513913 BFGS: 121 09:40:17 -105.624247 2.627792 BFGS: 122 09:40:17 -105.625359 2.743175 BFGS: 123 09:40:17 -105.626574 2.859612 BFGS: 124 09:40:17 -105.627929 2.976565 BFGS: 125 09:40:17 -105.629473 3.093390 BFGS: 126 09:40:17 -105.631266 3.209322 BFGS: 127 09:40:17 -105.633385 3.323458 BFGS: 128 09:40:17 -105.635926 3.434749 BFGS: 129 09:40:17 -105.639007 3.541987 BFGS: 130 09:40:17 -105.642774 3.643801 BFGS: 131 09:40:17 -105.647404 3.738649 BFGS: 132 09:40:17 -105.653113 3.824822 BFGS: 133 09:40:17 -105.660155 3.900445 BFGS: 134 09:40:17 -105.668834 3.963492 BFGS: 135 09:40:17 -105.679505 4.011807 BFGS: 136 09:40:17 -105.692578 4.043147 BFGS: 137 09:40:18 -105.708525 4.055252 BFGS: 138 09:40:18 -105.727883 4.045936 BFGS: 139 09:40:18 -105.751250 4.013235 BFGS: 140 09:40:18 -105.779288 3.955590 BFGS: 141 09:40:18 -105.812711 3.872085 BFGS: 142 09:40:18 -105.852270 3.762736 BFGS: 143 09:40:18 -105.898729 3.628785 BFGS: 144 09:40:18 -105.952825 3.472986 BFGS: 145 09:40:18 -106.015218 3.299786 BFGS: 146 09:40:18 -106.086431 3.115342 BFGS: 147 09:40:18 -106.166783 2.927311 BFGS: 148 09:40:18 -106.256298 2.745402 BFGS: 149 09:40:18 -106.354382 2.585505 BFGS: 150 09:40:18 -106.458987 2.473565 BFGS: 151 09:40:18 -106.565779 2.438459 BFGS: 152 09:40:18 -106.669437 2.485448 BFGS: 153 09:40:18 -106.765097 2.604688 BFGS: 154 09:40:18 -106.849209 2.767864 BFGS: 155 09:40:18 -106.920728 2.937871 BFGS: 156 09:40:18 -106.981098 3.081586 BFGS: 157 09:40:18 -107.033259 3.178084 BFGS: 158 09:40:18 -107.080443 3.219451 BFGS: 159 09:40:18 -107.125453 3.207144 BFGS: 160 09:40:18 -107.170494 3.148427 BFGS: 161 09:40:18 -107.217521 3.057455 BFGS: 162 09:40:19 -107.266928 2.949488 BFGS: 163 09:40:19 -107.317819 2.837631 BFGS: 164 09:40:19 -107.368110 2.730671 BFGS: 165 09:40:19 -107.414710 2.638592 BFGS: 166 09:40:19 -107.453634 2.564394 BFGS: 167 09:40:19 -107.480336 2.502942 BFGS: 168 09:40:19 -107.490418 2.440843 BFGS: 169 09:40:19 -107.490586 2.433410 BFGS: 170 09:40:19 -107.491235 2.413020 BFGS: 171 09:40:19 -107.491917 2.408380 BFGS: 172 09:40:19 -107.493413 2.423361 BFGS: 173 09:40:19 -107.494642 2.461580 BFGS: 174 09:40:19 -107.495309 2.503844 BFGS: 175 09:40:19 -107.495522 2.521894 BFGS: 176 09:40:19 -107.495672 2.527705 BFGS: 177 09:40:19 -107.495920 2.527401 BFGS: 178 09:40:19 -107.496162 2.516857 BFGS: 179 09:40:19 -107.496292 2.503714 BFGS: 180 09:40:19 -107.496333 2.497698 BFGS: 181 09:40:19 -107.496351 2.494847 BFGS: 182 09:40:19 -107.496358 2.493231 BFGS: 183 09:40:19 -107.496361 2.492551 BFGS: 184 09:40:19 -107.496362 2.491851 BFGS: 185 09:40:19 -107.496363 2.491800 BFGS: 186 09:40:19 -107.496366 2.491112 BFGS: 187 09:40:19 -107.496373 2.490382 BFGS: 188 09:40:20 -107.496393 2.488988 BFGS: 189 09:40:20 -107.496443 2.486913 BFGS: 190 09:40:20 -107.496576 2.483575 BFGS: 191 09:40:20 -107.496922 2.478503 BFGS: 192 09:40:20 -107.497829 2.471003 BFGS: 193 09:40:20 -107.500192 2.460867 BFGS: 194 09:40:20 -107.505796 2.450743 BFGS: 195 09:40:20 -107.515145 2.446347 BFGS: 196 09:40:20 -107.529487 2.449239 BFGS: 197 09:40:20 -107.549424 2.461950 BFGS: 198 09:40:20 -107.575072 2.487975 BFGS: 199 09:40:20 -107.606112 2.532187 BFGS: 200 09:40:20 -107.641624 2.600265 BFGS: 201 09:40:20 -107.675066 2.667085 BFGS: 202 09:40:20 -107.707487 2.737677 BFGS: 203 09:40:20 -107.739955 2.814392 BFGS: 204 09:40:20 -107.773320 2.899764 BFGS: 205 09:40:20 -107.808413 2.995634 BFGS: 206 09:40:20 -107.845662 3.103331 BFGS: 207 09:40:20 -107.885163 3.226771 BFGS: 208 09:40:20 -107.926837 3.466203 BFGS: 209 09:40:20 -107.970522 3.728266 BFGS: 210 09:40:20 -108.016006 4.010273 BFGS: 211 09:40:20 -108.063034 4.308445 BFGS: 212 09:40:20 -108.111296 4.618074 BFGS: 213 09:40:20 -108.160432 4.933772 BFGS: 214 09:40:20 -108.210027 5.249842 BFGS: 215 09:40:20 -108.259617 5.560663 BFGS: 216 09:40:20 -108.308695 5.861063 BFGS: 217 09:40:21 -108.356733 6.146641 BFGS: 218 09:40:21 -108.403203 6.413954 BFGS: 219 09:40:21 -108.447619 6.660632 BFGS: 220 09:40:21 -108.489618 6.885569 BFGS: 221 09:40:21 -108.529652 7.092702 BFGS: 222 09:40:21 -108.568029 7.282711 BFGS: 223 09:40:21 -108.605575 7.462925 BFGS: 224 09:40:21 -108.642307 7.626383 BFGS: 225 09:40:21 -108.679272 7.789375 BFGS: 226 09:40:21 -108.715642 7.929161 BFGS: 227 09:40:21 -108.753437 8.085719 BFGS: 228 09:40:21 -108.789207 8.199483 BFGS: 229 09:40:21 -108.845888 8.587364 BFGS: 230 09:40:21 -108.923892 8.971243 BFGS: 231 09:40:21 -109.014306 9.924131 BFGS: 232 09:40:21 -109.050825 9.848743 BFGS: 233 09:40:21 -109.107002 10.386443 BFGS: 234 09:40:21 -109.167290 10.452708 BFGS: 235 09:40:21 -109.210031 10.371044 BFGS: 236 09:40:21 -109.240493 10.217980 BFGS: 237 09:40:21 -109.262180 10.029255 BFGS: 238 09:40:21 -109.277083 9.806297 BFGS: 239 09:40:21 -109.285128 9.602772 BFGS: 240 09:40:21 -109.288661 9.447935 BFGS: 241 09:40:21 -109.290140 9.344312 BFGS: 242 09:40:21 -109.290753 9.268282 BFGS: 243 09:40:21 -109.290986 9.229586 BFGS: 244 09:40:21 -109.291075 9.189111 BFGS: 245 09:40:21 -109.291079 9.187314 BFGS: 246 09:40:21 -109.291166 9.163420 BFGS: 247 09:40:21 -109.291324 9.137011 BFGS: 248 09:40:21 -109.291816 9.086633 BFGS: 249 09:40:21 -109.293040 9.007039 BFGS: 250 09:40:21 -109.296307 8.871397 BFGS: 251 09:40:21 -109.304683 8.641637 BFGS: 252 09:40:21 -109.326111 8.241923 BFGS: 253 09:40:22 -109.379174 7.545154 BFGS: 254 09:40:22 -109.506166 6.366675 BFGS: 255 09:40:22 -109.751789 4.964599 BFGS: 256 09:40:22 -110.064107 4.185172 BFGS: 257 09:40:22 -110.318317 4.108611 BFGS: 258 09:40:22 -110.554381 4.045806 BFGS: 259 09:40:22 -110.799202 4.022189 BFGS: 260 09:40:22 -111.078366 3.955397 BFGS: 261 09:40:22 -111.355093 3.839172 BFGS: 262 09:40:22 -111.604274 3.660842 BFGS: 263 09:40:22 -111.830837 3.422886 BFGS: 264 09:40:22 -112.037593 3.143096 BFGS: 265 09:40:22 -112.226383 2.843352 BFGS: 266 09:40:22 -112.399106 2.546921 BFGS: 267 09:40:22 -112.558098 2.274602 BFGS: 268 09:40:22 -112.706177 2.039616 BFGS: 269 09:40:22 -112.846291 1.843038 BFGS: 270 09:40:22 -112.980876 1.765994 BFGS: 271 09:40:22 -113.111382 1.885714 BFGS: 272 09:40:22 -113.238478 1.993746 BFGS: 273 09:40:22 -113.362617 2.085642 BFGS: 274 09:40:22 -113.484297 2.161798 BFGS: 275 09:40:22 -113.603967 2.223074 BFGS: 276 09:40:22 -113.721962 2.270284 BFGS: 277 09:40:22 -113.838536 2.304127 BFGS: 278 09:40:22 -113.953872 2.325245 BFGS: 279 09:40:22 -114.068093 2.334189 BFGS: 280 09:40:22 -114.181276 2.331455 BFGS: 281 09:40:22 -114.293449 2.317456 BFGS: 282 09:40:22 -114.404604 2.292564 BFGS: 283 09:40:22 -114.514695 2.257054 BFGS: 284 09:40:22 -114.623641 2.211158 BFGS: 285 09:40:22 -114.731331 2.154994 BFGS: 286 09:40:22 -114.837621 2.088623 BFGS: 287 09:40:22 -114.942335 2.011943 BFGS: 288 09:40:22 -115.045266 1.924777 BFGS: 289 09:40:22 -115.146175 1.826675 BFGS: 290 09:40:22 -115.244787 1.717068 BFGS: 291 09:40:22 -115.340790 1.594871 BFGS: 292 09:40:22 -115.433828 1.458728 BFGS: 293 09:40:22 -115.523499 1.306122 BFGS: 294 09:40:22 -115.609349 1.133596 BFGS: 295 09:40:22 -115.690869 0.934094 BFGS: 296 09:40:22 -115.767542 0.694969 BFGS: 297 09:40:22 -115.821372 0.467329 BFGS: 298 09:40:22 -115.856524 0.360321 BFGS: 299 09:40:23 -115.883400 0.346783 BFGS: 300 09:40:23 -115.906643 0.337347 BFGS: 301 09:40:23 -115.928011 0.327933 BFGS: 302 09:40:23 -115.948464 0.320276 BFGS: 303 09:40:23 -115.968150 0.310574 BFGS: 304 09:40:23 -115.987455 0.302370 BFGS: 305 09:40:23 -116.006113 0.305243 BFGS: 306 09:40:23 -116.024536 0.312232 BFGS: 307 09:40:23 -116.042150 0.337034 BFGS: 308 09:40:23 -116.059617 0.325893 BFGS: 309 09:40:23 -116.076021 0.343369 BFGS: 310 09:40:23 -116.092277 0.315289 BFGS: 311 09:40:23 -116.107379 0.321248 BFGS: 312 09:40:23 -116.122098 0.289360 BFGS: 313 09:40:23 -116.135758 0.280070 BFGS: 314 09:40:23 -116.148731 0.248711 BFGS: 315 09:40:23 -116.158718 0.246244 BFGS: 316 09:40:23 -116.164538 0.335885 BFGS: 317 09:40:23 -116.169954 0.315072 BFGS: 318 09:40:23 -116.172335 0.141045 BFGS: 319 09:40:23 -116.173062 0.103772 BFGS: 320 09:40:23 -116.173627 0.051896 BFGS: 321 09:40:23 -116.173747 0.005453 BFGS: 322 09:40:23 -116.173749 0.000445 BFGS: 323 09:40:23 -116.173749 0.000018 BFGS: 324 09:40:23 -116.173749 0.000002 BFGS: 325 09:40:23 -116.173749 0.000000 BFGS: 326 09:40:23 -116.173749 0.000000 Minimization converged after 326 steps. Maximum force component: 4.724516487232544e-09 eV/Angstrom Maximum stress component: 2.1974835323809072e-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 1.70036527e-01] [7.50000000e-01 7.50000000e-01 1.70036527e-01] [7.50000000e-01 2.50000000e-01 8.29963473e-01] [2.50000000e-01 7.50000000e-01 8.29963473e-01] [7.50000000e-01 7.50000000e-01 8.29963473e-01] [2.50000000e-01 2.50000000e-01 8.29963473e-01] [2.50000000e-01 7.50000000e-01 1.70036527e-01] [7.50000000e-01 2.50000000e-01 1.70036527e-01] [9.03851199e-17 1.60510096e-01 6.72071204e-01] [9.03851199e-17 8.39489904e-01 6.72071204e-01] [9.03851199e-17 1.60510096e-01 3.27928796e-01] [9.03851199e-17 8.39489904e-01 3.27928796e-01] [5.00000000e-01 6.60510096e-01 6.72071204e-01] [5.00000000e-01 3.39489904e-01 6.72071204e-01] [5.00000000e-01 6.60510096e-01 3.27928796e-01] [5.00000000e-01 3.39489904e-01 3.27928796e-01]] cellpar = Cell([[4.935718895467547, 4.725982210484323e-35, 0.0], [-2.3739678388243602e-35, 5.160082779679382, 0.0], [0.0, 0.0, 4.4167767692524444]]) forces = [[-7.78719135e-30 -2.03529379e-30 -4.72451649e-09] [-8.76059027e-30 5.08823447e-31 -4.72451649e-09] [ 2.23881751e-29 -1.52647034e-30 4.72451649e-09] [ 3.11487654e-29 8.14117515e-30 4.72451649e-09] [ 2.14147762e-29 3.05294068e-30 4.72451649e-09] [-9.36365209e-66 2.03529379e-30 4.72451649e-09] [-7.78719135e-30 -7.45628521e-65 -4.72451649e-09] [ 2.14147762e-29 1.01764689e-30 -4.72451649e-09] [ 3.89359568e-30 -2.98011510e-09 -9.19864380e-10] [-3.89359568e-30 2.98011510e-09 -9.19864380e-10] [ 7.78719135e-30 -2.98011510e-09 9.19864380e-10] [-3.89359568e-30 2.98011510e-09 9.19864380e-10] [ 3.89359568e-30 -2.98011510e-09 -9.19864380e-10] [-3.89359568e-30 2.98011510e-09 -9.19864380e-10] [ 7.78719135e-30 -2.98011510e-09 9.19864380e-10] [-3.89359568e-30 2.98011510e-09 9.19864380e-10]] stress = [-1.88603357e-10 1.90825619e-10 2.19748353e-10 0.00000000e+00 0.00000000e+00 -1.82724538e-45] energy per atom = -7.260859296631767 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0