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 16:29:53 -100.249985 56.3275 BFGS: 1 16:29:53 -113.082493 12.1579 BFGS: 2 16:29:53 -112.989902 13.7944 BFGS: 3 16:29:53 -115.190632 3.6589 BFGS: 4 16:29:53 -115.408602 1.6012 BFGS: 5 16:29:53 -115.504244 0.8895 BFGS: 6 16:29:53 -115.545015 0.9047 BFGS: 7 16:29:53 -115.606401 1.1484 BFGS: 8 16:29:53 -115.666411 1.2273 BFGS: 9 16:29:53 -115.723580 1.1997 BFGS: 10 16:29:53 -115.776244 1.0983 BFGS: 11 16:29:53 -115.822985 0.9445 BFGS: 12 16:29:53 -115.862736 0.7533 BFGS: 13 16:29:53 -115.894803 0.5366 BFGS: 14 16:29:53 -115.918894 0.3802 BFGS: 15 16:29:53 -115.935251 0.3942 BFGS: 16 16:29:53 -115.945084 0.4073 BFGS: 17 16:29:53 -115.951928 0.4127 BFGS: 18 16:29:53 -115.963917 0.4107 BFGS: 19 16:29:53 -115.977692 0.4001 BFGS: 20 16:29:53 -115.992806 0.3833 BFGS: 21 16:29:53 -116.008748 0.3616 BFGS: 22 16:29:53 -116.025047 0.3361 BFGS: 23 16:29:53 -116.041288 0.3255 BFGS: 24 16:29:53 -116.057117 0.3525 BFGS: 25 16:29:53 -116.072254 0.3757 BFGS: 26 16:29:53 -116.086492 0.3953 BFGS: 27 16:29:53 -116.099693 0.4114 BFGS: 28 16:29:53 -116.111781 0.4240 BFGS: 29 16:29:53 -116.122721 0.4323 BFGS: 30 16:29:53 -116.131685 0.4201 BFGS: 31 16:29:53 -116.141975 0.4383 BFGS: 32 16:29:53 -116.148450 0.4456 BFGS: 33 16:29:53 -116.152339 0.2862 BFGS: 34 16:29:53 -116.157261 0.2750 BFGS: 35 16:29:53 -116.165321 0.4219 BFGS: 36 16:29:53 -116.170057 0.3325 BFGS: 37 16:29:53 -116.172850 0.1339 BFGS: 38 16:29:53 -116.173599 0.0593 BFGS: 39 16:29:53 -116.173735 0.0305 BFGS: 40 16:29:53 -116.173748 0.0084 BFGS: 41 16:29:53 -116.173749 0.0011 BFGS: 42 16:29:53 -116.173749 0.0003 BFGS: 43 16:29:53 -116.173749 0.0001 BFGS: 44 16:29:53 -116.173749 0.0000 BFGS: 45 16:29:53 -116.173749 0.0000 BFGS: 46 16:29:53 -116.173749 0.0000 BFGS: 47 16:29:53 -116.173749 0.0000 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 16:29:58 -76.925510 57.1580 BFGS: 1 16:29:58 -97.651773 17.8129 BFGS: 2 16:29:58 -97.941470 26.7023 BFGS: 3 16:29:58 -101.780562 8.7146 BFGS: 4 16:29:58 -102.554884 4.4459 BFGS: 5 16:29:58 -102.997829 3.4489 BFGS: 6 16:29:58 -103.328990 3.3290 BFGS: 7 16:29:58 -103.597630 3.3513 BFGS: 8 16:29:59 -103.836170 3.2742 BFGS: 9 16:29:59 -104.053683 3.1404 BFGS: 10 16:29:59 -104.253847 2.9684 BFGS: 11 16:29:59 -104.438259 2.7701 BFGS: 12 16:29:59 -104.607624 2.5533 BFGS: 13 16:29:59 -104.762232 2.3233 BFGS: 14 16:29:59 -104.902180 2.0838 BFGS: 15 16:29:59 -105.027471 1.8374 BFGS: 16 16:29:59 -105.138065 1.5859 BFGS: 17 16:29:59 -105.233897 1.3308 BFGS: 18 16:29:59 -105.314881 1.1153 BFGS: 19 16:29:59 -105.380906 0.9723 BFGS: 20 16:29:59 -105.431816 0.8089 BFGS: 21 16:29:59 -105.467366 0.6205 BFGS: 22 16:29:59 -105.486749 0.4006 BFGS: 23 16:29:59 -105.491688 0.2266 BFGS: 24 16:29:59 -105.493919 0.2170 BFGS: 25 16:29:59 -105.501608 0.3616 BFGS: 26 16:29:59 -105.508687 0.5835 BFGS: 27 16:29:59 -105.517589 0.8643 BFGS: 28 16:29:59 -105.526940 0.9609 BFGS: 29 16:29:59 -105.538052 0.9351 BFGS: 30 16:29:59 -105.550014 0.8363 BFGS: 31 16:29:59 -105.560321 0.7182 BFGS: 32 16:29:59 -105.569244 0.5941 BFGS: 33 16:29:59 -105.576741 0.4675 BFGS: 34 16:29:59 -105.582655 0.3397 BFGS: 35 16:29:59 -105.586815 0.2107 BFGS: 36 16:29:59 -105.589060 0.0799 BFGS: 37 16:29:59 -105.589423 0.0157 BFGS: 38 16:29:59 -105.589435 0.0107 BFGS: 39 16:29:59 -105.589443 0.0035 BFGS: 40 16:29:59 -105.589443 0.0030 BFGS: 41 16:29:59 -105.589444 0.0024 BFGS: 42 16:29:59 -105.589444 0.0022 BFGS: 43 16:29:59 -105.589445 0.0024 BFGS: 44 16:29:59 -105.589446 0.0034 BFGS: 45 16:29:59 -105.589450 0.0050 BFGS: 46 16:29:59 -105.589461 0.0091 BFGS: 47 16:29:59 -105.589488 0.0160 BFGS: 48 16:29:59 -105.589558 0.0267 BFGS: 49 16:29:59 -105.589644 0.0334 BFGS: 50 16:29:59 -105.589743 0.0376 BFGS: 51 16:29:59 -105.589850 0.0405 BFGS: 52 16:29:59 -105.589965 0.0426 BFGS: 53 16:29:59 -105.590086 0.0444 BFGS: 54 16:29:59 -105.590212 0.0460 BFGS: 55 16:29:59 -105.590343 0.0475 BFGS: 56 16:29:59 -105.590479 0.0490 BFGS: 57 16:29:59 -105.590620 0.0506 BFGS: 58 16:29:59 -105.590767 0.0521 BFGS: 59 16:29:59 -105.590920 0.0536 BFGS: 60 16:29:59 -105.591080 0.0550 BFGS: 61 16:29:59 -105.591247 0.0563 BFGS: 62 16:29:59 -105.591421 0.0574 BFGS: 63 16:29:59 -105.591600 0.0584 BFGS: 64 16:29:59 -105.591783 0.0592 BFGS: 65 16:29:59 -105.591969 0.0602 BFGS: 66 16:29:59 -105.592158 0.0613 BFGS: 67 16:29:59 -105.592349 0.0629 BFGS: 68 16:29:59 -105.592543 0.0649 BFGS: 69 16:29:59 -105.592743 0.0674 BFGS: 70 16:29:59 -105.592949 0.0705 BFGS: 71 16:29:59 -105.593164 0.0741 BFGS: 72 16:29:59 -105.593389 0.0785 BFGS: 73 16:29:59 -105.593627 0.0836 BFGS: 74 16:29:59 -105.593877 0.0900 BFGS: 75 16:29:59 -105.594134 0.0984 BFGS: 76 16:29:59 -105.594397 0.1091 BFGS: 77 16:29:59 -105.594668 0.1218 BFGS: 78 16:29:59 -105.594946 0.1365 BFGS: 79 16:29:59 -105.595232 0.1530 BFGS: 80 16:29:59 -105.595524 0.1713 BFGS: 81 16:29:59 -105.595824 0.1912 BFGS: 82 16:29:59 -105.596130 0.2127 BFGS: 83 16:29:59 -105.596444 0.2357 BFGS: 84 16:29:59 -105.596765 0.2601 BFGS: 85 16:29:59 -105.597097 0.2859 BFGS: 86 16:29:59 -105.597439 0.3128 BFGS: 87 16:29:59 -105.597796 0.3410 BFGS: 88 16:29:59 -105.598169 0.3704 BFGS: 89 16:29:59 -105.598561 0.4009 BFGS: 90 16:30:00 -105.598978 0.4327 BFGS: 91 16:30:00 -105.599422 0.4657 BFGS: 92 16:30:00 -105.599897 0.5002 BFGS: 93 16:30:00 -105.600406 0.5361 BFGS: 94 16:30:00 -105.600954 0.5737 BFGS: 95 16:30:00 -105.601541 0.6130 BFGS: 96 16:30:00 -105.602170 0.6542 BFGS: 97 16:30:00 -105.602841 0.6975 BFGS: 98 16:30:00 -105.603553 0.7431 BFGS: 99 16:30:00 -105.604303 0.7910 BFGS: 100 16:30:00 -105.605088 0.8415 BFGS: 101 16:30:00 -105.605901 0.8949 BFGS: 102 16:30:00 -105.606737 0.9512 BFGS: 103 16:30:00 -105.607589 1.0106 BFGS: 104 16:30:00 -105.608455 1.0732 BFGS: 105 16:30:00 -105.609332 1.1391 BFGS: 106 16:30:00 -105.610219 1.2082 BFGS: 107 16:30:00 -105.611115 1.2805 BFGS: 108 16:30:00 -105.612019 1.3562 BFGS: 109 16:30:00 -105.612929 1.4352 BFGS: 110 16:30:00 -105.613846 1.5174 BFGS: 111 16:30:00 -105.614768 1.6030 BFGS: 112 16:30:00 -105.615694 1.6920 BFGS: 113 16:30:00 -105.616619 1.7842 BFGS: 114 16:30:00 -105.617544 1.8798 BFGS: 115 16:30:00 -105.618468 1.9784 BFGS: 116 16:30:00 -105.619392 2.0802 BFGS: 117 16:30:00 -105.620321 2.1848 BFGS: 118 16:30:00 -105.621260 2.2921 BFGS: 119 16:30:00 -105.622218 2.4019 BFGS: 120 16:30:00 -105.623208 2.5139 BFGS: 121 16:30:00 -105.624247 2.6278 BFGS: 122 16:30:00 -105.625359 2.7432 BFGS: 123 16:30:00 -105.626574 2.8596 BFGS: 124 16:30:00 -105.627929 2.9766 BFGS: 125 16:30:00 -105.629473 3.0934 BFGS: 126 16:30:00 -105.631266 3.2093 BFGS: 127 16:30:00 -105.633385 3.3235 BFGS: 128 16:30:00 -105.635926 3.4347 BFGS: 129 16:30:00 -105.639007 3.5420 BFGS: 130 16:30:00 -105.642774 3.6438 BFGS: 131 16:30:00 -105.647404 3.7386 BFGS: 132 16:30:00 -105.653113 3.8248 BFGS: 133 16:30:00 -105.660155 3.9004 BFGS: 134 16:30:00 -105.668834 3.9635 BFGS: 135 16:30:00 -105.679505 4.0118 BFGS: 136 16:30:00 -105.692578 4.0431 BFGS: 137 16:30:00 -105.708525 4.0553 BFGS: 138 16:30:00 -105.727883 4.0459 BFGS: 139 16:30:00 -105.751250 4.0132 BFGS: 140 16:30:00 -105.779288 3.9556 BFGS: 141 16:30:00 -105.812711 3.8721 BFGS: 142 16:30:00 -105.852270 3.7627 BFGS: 143 16:30:00 -105.898729 3.6288 BFGS: 144 16:30:00 -105.952825 3.4730 BFGS: 145 16:30:00 -106.015218 3.2998 BFGS: 146 16:30:00 -106.086431 3.1153 BFGS: 147 16:30:00 -106.166783 2.9273 BFGS: 148 16:30:00 -106.256298 2.7454 BFGS: 149 16:30:00 -106.354382 2.5855 BFGS: 150 16:30:00 -106.458987 2.4736 BFGS: 151 16:30:00 -106.565779 2.4385 BFGS: 152 16:30:00 -106.669437 2.4854 BFGS: 153 16:30:00 -106.765097 2.6047 BFGS: 154 16:30:00 -106.849209 2.7679 BFGS: 155 16:30:00 -106.920728 2.9379 BFGS: 156 16:30:01 -106.981098 3.0816 BFGS: 157 16:30:01 -107.033259 3.1781 BFGS: 158 16:30:01 -107.080443 3.2195 BFGS: 159 16:30:01 -107.125453 3.2071 BFGS: 160 16:30:01 -107.170494 3.1484 BFGS: 161 16:30:01 -107.217521 3.0575 BFGS: 162 16:30:01 -107.266928 2.9495 BFGS: 163 16:30:01 -107.317819 2.8376 BFGS: 164 16:30:01 -107.368110 2.7307 BFGS: 165 16:30:01 -107.414710 2.6386 BFGS: 166 16:30:01 -107.453634 2.5644 BFGS: 167 16:30:01 -107.480336 2.5029 BFGS: 168 16:30:01 -107.490418 2.4408 BFGS: 169 16:30:01 -107.490586 2.4334 BFGS: 170 16:30:01 -107.491235 2.4130 BFGS: 171 16:30:01 -107.491917 2.4084 BFGS: 172 16:30:01 -107.493413 2.4234 BFGS: 173 16:30:01 -107.494642 2.4616 BFGS: 174 16:30:01 -107.495309 2.5038 BFGS: 175 16:30:01 -107.495522 2.5219 BFGS: 176 16:30:01 -107.495672 2.5277 BFGS: 177 16:30:01 -107.495920 2.5274 BFGS: 178 16:30:01 -107.496162 2.5169 BFGS: 179 16:30:01 -107.496292 2.5037 BFGS: 180 16:30:01 -107.496333 2.4977 BFGS: 181 16:30:01 -107.496351 2.4948 BFGS: 182 16:30:01 -107.496358 2.4932 BFGS: 183 16:30:01 -107.496361 2.4926 BFGS: 184 16:30:01 -107.496362 2.4919 BFGS: 185 16:30:01 -107.496363 2.4918 BFGS: 186 16:30:01 -107.496366 2.4911 BFGS: 187 16:30:01 -107.496373 2.4904 BFGS: 188 16:30:01 -107.496393 2.4890 BFGS: 189 16:30:01 -107.496443 2.4869 BFGS: 190 16:30:01 -107.496576 2.4836 BFGS: 191 16:30:01 -107.496922 2.4785 BFGS: 192 16:30:01 -107.497829 2.4710 BFGS: 193 16:30:01 -107.500192 2.4609 BFGS: 194 16:30:01 -107.505796 2.4507 BFGS: 195 16:30:01 -107.515145 2.4463 BFGS: 196 16:30:01 -107.529487 2.4492 BFGS: 197 16:30:01 -107.549424 2.4619 BFGS: 198 16:30:01 -107.575072 2.4880 BFGS: 199 16:30:01 -107.606112 2.5322 BFGS: 200 16:30:01 -107.641624 2.6003 BFGS: 201 16:30:01 -107.675066 2.6671 BFGS: 202 16:30:01 -107.707487 2.7377 BFGS: 203 16:30:01 -107.739955 2.8144 BFGS: 204 16:30:01 -107.773320 2.8998 BFGS: 205 16:30:01 -107.808413 2.9956 BFGS: 206 16:30:01 -107.845662 3.1033 BFGS: 207 16:30:01 -107.885163 3.2268 BFGS: 208 16:30:01 -107.926837 3.4662 BFGS: 209 16:30:01 -107.970522 3.7283 BFGS: 210 16:30:01 -108.016006 4.0103 BFGS: 211 16:30:01 -108.063034 4.3084 BFGS: 212 16:30:01 -108.111296 4.6181 BFGS: 213 16:30:01 -108.160432 4.9338 BFGS: 214 16:30:01 -108.210027 5.2498 BFGS: 215 16:30:01 -108.259617 5.5607 BFGS: 216 16:30:01 -108.308695 5.8611 BFGS: 217 16:30:01 -108.356733 6.1466 BFGS: 218 16:30:01 -108.403203 6.4140 BFGS: 219 16:30:01 -108.447619 6.6606 BFGS: 220 16:30:01 -108.489618 6.8856 BFGS: 221 16:30:01 -108.529652 7.0927 BFGS: 222 16:30:01 -108.568029 7.2827 BFGS: 223 16:30:01 -108.605575 7.4629 BFGS: 224 16:30:01 -108.642307 7.6264 BFGS: 225 16:30:01 -108.679272 7.7894 BFGS: 226 16:30:01 -108.715642 7.9292 BFGS: 227 16:30:01 -108.753437 8.0857 BFGS: 228 16:30:01 -108.789207 8.1995 BFGS: 229 16:30:01 -108.845888 8.5874 BFGS: 230 16:30:01 -108.923892 8.9712 BFGS: 231 16:30:01 -109.014306 9.9241 BFGS: 232 16:30:01 -109.050825 9.8487 BFGS: 233 16:30:02 -109.107002 10.3864 BFGS: 234 16:30:02 -109.167290 10.4527 BFGS: 235 16:30:02 -109.210031 10.3710 BFGS: 236 16:30:02 -109.240493 10.2180 BFGS: 237 16:30:02 -109.262180 10.0293 BFGS: 238 16:30:02 -109.277083 9.8063 BFGS: 239 16:30:02 -109.285128 9.6028 BFGS: 240 16:30:02 -109.288661 9.4479 BFGS: 241 16:30:02 -109.290140 9.3443 BFGS: 242 16:30:02 -109.290753 9.2683 BFGS: 243 16:30:02 -109.290986 9.2296 BFGS: 244 16:30:02 -109.291075 9.1891 BFGS: 245 16:30:02 -109.291079 9.1873 BFGS: 246 16:30:02 -109.291166 9.1634 BFGS: 247 16:30:02 -109.291324 9.1370 BFGS: 248 16:30:02 -109.291816 9.0866 BFGS: 249 16:30:02 -109.293040 9.0070 BFGS: 250 16:30:02 -109.296307 8.8714 BFGS: 251 16:30:02 -109.304683 8.6416 BFGS: 252 16:30:02 -109.326111 8.2419 BFGS: 253 16:30:02 -109.379174 7.5452 BFGS: 254 16:30:02 -109.506166 6.3667 BFGS: 255 16:30:02 -109.751789 4.9646 BFGS: 256 16:30:02 -110.064107 4.1852 BFGS: 257 16:30:02 -110.318317 4.1086 BFGS: 258 16:30:02 -110.554381 4.0458 BFGS: 259 16:30:02 -110.799202 4.0222 BFGS: 260 16:30:02 -111.078366 3.9554 BFGS: 261 16:30:02 -111.355093 3.8392 BFGS: 262 16:30:02 -111.604274 3.6608 BFGS: 263 16:30:02 -111.830837 3.4229 BFGS: 264 16:30:02 -112.037593 3.1431 BFGS: 265 16:30:02 -112.226383 2.8434 BFGS: 266 16:30:02 -112.399106 2.5469 BFGS: 267 16:30:02 -112.558098 2.2746 BFGS: 268 16:30:02 -112.706177 2.0396 BFGS: 269 16:30:02 -112.846291 1.8430 BFGS: 270 16:30:02 -112.980876 1.7660 BFGS: 271 16:30:02 -113.111382 1.8857 BFGS: 272 16:30:02 -113.238478 1.9937 BFGS: 273 16:30:02 -113.362617 2.0856 BFGS: 274 16:30:02 -113.484297 2.1618 BFGS: 275 16:30:02 -113.603967 2.2231 BFGS: 276 16:30:02 -113.721962 2.2703 BFGS: 277 16:30:02 -113.838536 2.3041 BFGS: 278 16:30:02 -113.953872 2.3252 BFGS: 279 16:30:02 -114.068093 2.3342 BFGS: 280 16:30:02 -114.181276 2.3315 BFGS: 281 16:30:02 -114.293449 2.3175 BFGS: 282 16:30:02 -114.404604 2.2926 BFGS: 283 16:30:02 -114.514695 2.2571 BFGS: 284 16:30:02 -114.623641 2.2112 BFGS: 285 16:30:02 -114.731331 2.1550 BFGS: 286 16:30:02 -114.837621 2.0886 BFGS: 287 16:30:02 -114.942335 2.0119 BFGS: 288 16:30:02 -115.045266 1.9248 BFGS: 289 16:30:02 -115.146175 1.8267 BFGS: 290 16:30:02 -115.244787 1.7171 BFGS: 291 16:30:02 -115.340790 1.5949 BFGS: 292 16:30:02 -115.433828 1.4587 BFGS: 293 16:30:02 -115.523499 1.3061 BFGS: 294 16:30:02 -115.609349 1.1336 BFGS: 295 16:30:02 -115.690869 0.9341 BFGS: 296 16:30:02 -115.767542 0.6950 BFGS: 297 16:30:02 -115.821372 0.4673 BFGS: 298 16:30:02 -115.856524 0.3603 BFGS: 299 16:30:02 -115.883400 0.3468 BFGS: 300 16:30:02 -115.906643 0.3373 BFGS: 301 16:30:02 -115.928011 0.3279 BFGS: 302 16:30:02 -115.948464 0.3203 BFGS: 303 16:30:02 -115.968150 0.3106 BFGS: 304 16:30:02 -115.987455 0.3024 BFGS: 305 16:30:02 -116.006113 0.3052 BFGS: 306 16:30:02 -116.024536 0.3122 BFGS: 307 16:30:02 -116.042150 0.3370 BFGS: 308 16:30:02 -116.059617 0.3259 BFGS: 309 16:30:02 -116.076021 0.3434 BFGS: 310 16:30:02 -116.092277 0.3153 BFGS: 311 16:30:02 -116.107379 0.3212 BFGS: 312 16:30:02 -116.122098 0.2894 BFGS: 313 16:30:02 -116.135758 0.2801 BFGS: 314 16:30:02 -116.148731 0.2487 BFGS: 315 16:30:02 -116.158718 0.2462 BFGS: 316 16:30:03 -116.164538 0.3359 BFGS: 317 16:30:03 -116.169954 0.3151 BFGS: 318 16:30:03 -116.172335 0.1410 BFGS: 319 16:30:03 -116.173062 0.1038 BFGS: 320 16:30:03 -116.173627 0.0519 BFGS: 321 16:30:03 -116.173747 0.0055 BFGS: 322 16:30:03 -116.173749 0.0004 BFGS: 323 16:30:03 -116.173749 0.0000 BFGS: 324 16:30:03 -116.173749 0.0000 BFGS: 325 16:30:03 -116.173749 0.0000 BFGS: 326 16:30:03 -116.173749 0.0000 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