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: MEAM_LAMMPS_LiyanageKimHouze_2014_FeC__MO_075279800195_002 ==== 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 16:29:42 -100.249985 56.3275 BFGS: 1 16:29:42 -113.082493 12.1579 BFGS: 2 16:29:42 -112.989902 13.7944 BFGS: 3 16:29:42 -115.190632 3.6589 BFGS: 4 16:29:42 -115.408602 1.6012 BFGS: 5 16:29:42 -115.504244 0.8895 BFGS: 6 16:29:42 -115.545015 0.9047 BFGS: 7 16:29:42 -115.606401 1.1483 BFGS: 8 16:29:42 -115.666411 1.2273 BFGS: 9 16:29:42 -115.723580 1.1997 BFGS: 10 16:29:42 -115.776244 1.0983 BFGS: 11 16:29:42 -115.822985 0.9445 BFGS: 12 16:29:42 -115.862736 0.7533 BFGS: 13 16:29:42 -115.894803 0.5366 BFGS: 14 16:29:42 -115.918894 0.3802 BFGS: 15 16:29:42 -115.935251 0.3942 BFGS: 16 16:29:42 -115.945084 0.4073 BFGS: 17 16:29:42 -115.951928 0.4127 BFGS: 18 16:29:42 -115.963917 0.4107 BFGS: 19 16:29:42 -115.977692 0.4001 BFGS: 20 16:29:42 -115.992806 0.3833 BFGS: 21 16:29:42 -116.008748 0.3616 BFGS: 22 16:29:42 -116.025047 0.3361 BFGS: 23 16:29:42 -116.041288 0.3255 BFGS: 24 16:29:42 -116.057117 0.3525 BFGS: 25 16:29:42 -116.072254 0.3757 BFGS: 26 16:29:42 -116.086492 0.3953 BFGS: 27 16:29:42 -116.099693 0.4114 BFGS: 28 16:29:42 -116.111781 0.4240 BFGS: 29 16:29:42 -116.122721 0.4323 BFGS: 30 16:29:42 -116.131685 0.4201 BFGS: 31 16:29:42 -116.141975 0.4383 BFGS: 32 16:29:42 -116.148450 0.4456 BFGS: 33 16:29:42 -116.152339 0.2862 BFGS: 34 16:29:42 -116.157261 0.2750 BFGS: 35 16:29:42 -116.165321 0.4219 BFGS: 36 16:29:42 -116.170057 0.3325 BFGS: 37 16:29:42 -116.172850 0.1339 BFGS: 38 16:29:42 -116.173599 0.0593 BFGS: 39 16:29:42 -116.173735 0.0305 BFGS: 40 16:29:42 -116.173748 0.0084 BFGS: 41 16:29:42 -116.173749 0.0011 BFGS: 42 16:29:42 -116.173749 0.0003 BFGS: 43 16:29:42 -116.173749 0.0001 BFGS: 44 16:29:42 -116.173749 0.0000 BFGS: 45 16:29:42 -116.173749 0.0000 BFGS: 46 16:29:42 -116.173749 0.0000 BFGS: 47 16:29:42 -116.173749 0.0000 Minimization converged after 47 steps. Maximum force component: 4.423949761210578e-09 eV/Angstrom Maximum stress component: 2.668522485123773e-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([[4.935718895457045, -1.5651701359305647e-36, 0.0], [-3.569909404444756e-35, 5.160082779638982, 0.0], [0.0, 0.0, 4.416776769202073]]) forces = [[ 1.94679784e-30 -4.07058757e-30 -1.77779922e-09] [-7.78719135e-30 5.08823447e-31 -1.77779922e-09] [ 5.84039351e-30 -6.99632239e-30 1.77779922e-09] [ 2.81616196e-65 -4.07058757e-30 1.77779922e-09] [ 5.84039351e-30 4.57941102e-30 1.77779922e-09] [ 1.94679784e-30 7.12352825e-30 1.77779922e-09] [ 7.78719135e-30 4.07058757e-30 -1.77779922e-09] [ 7.78719135e-30 3.49816120e-30 -1.77779922e-09] [-3.02245870e-44 4.36877672e-09 -4.42394976e-09] [ 3.02245870e-44 -4.36877672e-09 -4.42394976e-09] [-3.02245870e-44 4.36877672e-09 4.42394976e-09] [ 3.02245870e-44 -4.36877672e-09 4.42394976e-09] [-3.02245870e-44 4.36877672e-09 -4.42394976e-09] [ 3.02245870e-44 -4.36877672e-09 -4.42394976e-09] [-3.02245870e-44 4.36877672e-09 4.42394976e-09] [-9.73398919e-31 -4.36877672e-09 4.42394976e-09]] stress = [-2.66852249e-10 2.19115073e-10 1.37675676e-10 0.00000000e+00 0.00000000e+00 -9.67928704e-34] energy per atom = -7.260859296631764 =============================================== ==== 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 16:29:47 -76.925510 57.1580 BFGS: 1 16:29:47 -97.651773 17.8129 BFGS: 2 16:29:47 -97.941470 26.7023 BFGS: 3 16:29:47 -101.780562 8.7146 BFGS: 4 16:29:47 -102.554884 4.4459 BFGS: 5 16:29:47 -102.997829 3.4489 BFGS: 6 16:29:47 -103.328990 3.3290 BFGS: 7 16:29:47 -103.597630 3.3513 BFGS: 8 16:29:47 -103.836170 3.2742 BFGS: 9 16:29:47 -104.053683 3.1404 BFGS: 10 16:29:47 -104.253847 2.9684 BFGS: 11 16:29:47 -104.438259 2.7701 BFGS: 12 16:29:47 -104.607624 2.5533 BFGS: 13 16:29:47 -104.762232 2.3233 BFGS: 14 16:29:47 -104.902180 2.0838 BFGS: 15 16:29:47 -105.027471 1.8374 BFGS: 16 16:29:47 -105.138065 1.5859 BFGS: 17 16:29:47 -105.233897 1.3308 BFGS: 18 16:29:47 -105.314881 1.1153 BFGS: 19 16:29:47 -105.380906 0.9723 BFGS: 20 16:29:47 -105.431816 0.8089 BFGS: 21 16:29:47 -105.467366 0.6205 BFGS: 22 16:29:47 -105.486749 0.4006 BFGS: 23 16:29:47 -105.491688 0.2266 BFGS: 24 16:29:47 -105.493919 0.2170 BFGS: 25 16:29:47 -105.501608 0.3616 BFGS: 26 16:29:47 -105.508687 0.5835 BFGS: 27 16:29:47 -105.517589 0.8643 BFGS: 28 16:29:47 -105.526940 0.9609 BFGS: 29 16:29:47 -105.538052 0.9351 BFGS: 30 16:29:47 -105.550014 0.8363 BFGS: 31 16:29:47 -105.560321 0.7182 BFGS: 32 16:29:47 -105.569244 0.5941 BFGS: 33 16:29:47 -105.576741 0.4675 BFGS: 34 16:29:47 -105.582655 0.3397 BFGS: 35 16:29:47 -105.586815 0.2107 BFGS: 36 16:29:47 -105.589060 0.0799 BFGS: 37 16:29:47 -105.589423 0.0157 BFGS: 38 16:29:47 -105.589435 0.0107 BFGS: 39 16:29:47 -105.589443 0.0035 BFGS: 40 16:29:47 -105.589443 0.0030 BFGS: 41 16:29:47 -105.589444 0.0024 BFGS: 42 16:29:47 -105.589444 0.0022 BFGS: 43 16:29:47 -105.589445 0.0024 BFGS: 44 16:29:47 -105.589446 0.0034 BFGS: 45 16:29:47 -105.589450 0.0050 BFGS: 46 16:29:47 -105.589461 0.0091 BFGS: 47 16:29:47 -105.589488 0.0160 BFGS: 48 16:29:47 -105.589558 0.0267 BFGS: 49 16:29:47 -105.589644 0.0334 BFGS: 50 16:29:47 -105.589743 0.0376 BFGS: 51 16:29:47 -105.589850 0.0405 BFGS: 52 16:29:47 -105.589965 0.0426 BFGS: 53 16:29:47 -105.590086 0.0444 BFGS: 54 16:29:47 -105.590212 0.0460 BFGS: 55 16:29:47 -105.590343 0.0475 BFGS: 56 16:29:48 -105.590479 0.0490 BFGS: 57 16:29:48 -105.590620 0.0506 BFGS: 58 16:29:48 -105.590767 0.0521 BFGS: 59 16:29:48 -105.590920 0.0536 BFGS: 60 16:29:48 -105.591080 0.0550 BFGS: 61 16:29:48 -105.591247 0.0563 BFGS: 62 16:29:48 -105.591421 0.0574 BFGS: 63 16:29:48 -105.591600 0.0584 BFGS: 64 16:29:48 -105.591783 0.0592 BFGS: 65 16:29:48 -105.591969 0.0602 BFGS: 66 16:29:48 -105.592158 0.0613 BFGS: 67 16:29:48 -105.592349 0.0629 BFGS: 68 16:29:48 -105.592543 0.0649 BFGS: 69 16:29:48 -105.592743 0.0674 BFGS: 70 16:29:48 -105.592949 0.0705 BFGS: 71 16:29:48 -105.593164 0.0741 BFGS: 72 16:29:48 -105.593389 0.0785 BFGS: 73 16:29:48 -105.593627 0.0836 BFGS: 74 16:29:48 -105.593877 0.0900 BFGS: 75 16:29:48 -105.594134 0.0984 BFGS: 76 16:29:48 -105.594397 0.1091 BFGS: 77 16:29:48 -105.594668 0.1218 BFGS: 78 16:29:48 -105.594946 0.1365 BFGS: 79 16:29:48 -105.595232 0.1530 BFGS: 80 16:29:48 -105.595524 0.1713 BFGS: 81 16:29:48 -105.595824 0.1912 BFGS: 82 16:29:48 -105.596130 0.2127 BFGS: 83 16:29:48 -105.596444 0.2357 BFGS: 84 16:29:48 -105.596765 0.2601 BFGS: 85 16:29:48 -105.597097 0.2859 BFGS: 86 16:29:48 -105.597439 0.3128 BFGS: 87 16:29:48 -105.597796 0.3410 BFGS: 88 16:29:48 -105.598169 0.3704 BFGS: 89 16:29:48 -105.598561 0.4009 BFGS: 90 16:29:48 -105.598978 0.4327 BFGS: 91 16:29:48 -105.599422 0.4657 BFGS: 92 16:29:48 -105.599897 0.5002 BFGS: 93 16:29:48 -105.600406 0.5361 BFGS: 94 16:29:48 -105.600954 0.5737 BFGS: 95 16:29:48 -105.601541 0.6130 BFGS: 96 16:29:48 -105.602170 0.6542 BFGS: 97 16:29:48 -105.602841 0.6975 BFGS: 98 16:29:48 -105.603553 0.7431 BFGS: 99 16:29:48 -105.604303 0.7910 BFGS: 100 16:29:48 -105.605088 0.8415 BFGS: 101 16:29:48 -105.605901 0.8949 BFGS: 102 16:29:48 -105.606737 0.9512 BFGS: 103 16:29:48 -105.607589 1.0106 BFGS: 104 16:29:48 -105.608455 1.0732 BFGS: 105 16:29:48 -105.609332 1.1391 BFGS: 106 16:29:48 -105.610219 1.2082 BFGS: 107 16:29:48 -105.611115 1.2805 BFGS: 108 16:29:48 -105.612019 1.3562 BFGS: 109 16:29:48 -105.612929 1.4352 BFGS: 110 16:29:48 -105.613846 1.5174 BFGS: 111 16:29:48 -105.614768 1.6030 BFGS: 112 16:29:48 -105.615694 1.6920 BFGS: 113 16:29:48 -105.616619 1.7842 BFGS: 114 16:29:48 -105.617544 1.8798 BFGS: 115 16:29:48 -105.618468 1.9784 BFGS: 116 16:29:48 -105.619392 2.0802 BFGS: 117 16:29:48 -105.620321 2.1848 BFGS: 118 16:29:48 -105.621260 2.2921 BFGS: 119 16:29:48 -105.622218 2.4019 BFGS: 120 16:29:48 -105.623208 2.5139 BFGS: 121 16:29:48 -105.624247 2.6278 BFGS: 122 16:29:48 -105.625360 2.7432 BFGS: 123 16:29:48 -105.626574 2.8596 BFGS: 124 16:29:48 -105.627929 2.9766 BFGS: 125 16:29:48 -105.629473 3.0934 BFGS: 126 16:29:48 -105.631266 3.2093 BFGS: 127 16:29:48 -105.633385 3.3235 BFGS: 128 16:29:48 -105.635926 3.4347 BFGS: 129 16:29:48 -105.639007 3.5420 BFGS: 130 16:29:48 -105.642774 3.6438 BFGS: 131 16:29:48 -105.647404 3.7386 BFGS: 132 16:29:48 -105.653113 3.8248 BFGS: 133 16:29:48 -105.660155 3.9004 BFGS: 134 16:29:48 -105.668835 3.9635 BFGS: 135 16:29:48 -105.679505 4.0118 BFGS: 136 16:29:48 -105.692578 4.0431 BFGS: 137 16:29:48 -105.708525 4.0553 BFGS: 138 16:29:48 -105.727883 4.0459 BFGS: 139 16:29:48 -105.751250 4.0132 BFGS: 140 16:29:48 -105.779288 3.9556 BFGS: 141 16:29:48 -105.812711 3.8721 BFGS: 142 16:29:48 -105.852270 3.7627 BFGS: 143 16:29:48 -105.898729 3.6288 BFGS: 144 16:29:48 -105.952825 3.4730 BFGS: 145 16:29:48 -106.015218 3.2998 BFGS: 146 16:29:48 -106.086431 3.1153 BFGS: 147 16:29:48 -106.166783 2.9273 BFGS: 148 16:29:48 -106.256298 2.7454 BFGS: 149 16:29:48 -106.354381 2.5855 BFGS: 150 16:29:48 -106.458987 2.4736 BFGS: 151 16:29:48 -106.565778 2.4385 BFGS: 152 16:29:48 -106.669437 2.4854 BFGS: 153 16:29:48 -106.765097 2.6047 BFGS: 154 16:29:48 -106.849209 2.7679 BFGS: 155 16:29:48 -106.920727 2.9379 BFGS: 156 16:29:48 -106.981094 3.0816 BFGS: 157 16:29:48 -107.033251 3.1781 BFGS: 158 16:29:48 -107.080431 3.2194 BFGS: 159 16:29:48 -107.125439 3.2070 BFGS: 160 16:29:48 -107.170480 3.1483 BFGS: 161 16:29:48 -107.217508 3.0573 BFGS: 162 16:29:48 -107.266918 2.9493 BFGS: 163 16:29:48 -107.317814 2.8375 BFGS: 164 16:29:48 -107.368108 2.7305 BFGS: 165 16:29:48 -107.414711 2.6384 BFGS: 166 16:29:48 -107.453634 2.5643 BFGS: 167 16:29:48 -107.480335 2.5028 BFGS: 168 16:29:48 -107.490413 2.4407 BFGS: 169 16:29:48 -107.490581 2.4333 BFGS: 170 16:29:48 -107.491233 2.4129 BFGS: 171 16:29:48 -107.491917 2.4083 BFGS: 172 16:29:48 -107.493416 2.4235 BFGS: 173 16:29:48 -107.494643 2.4618 BFGS: 174 16:29:48 -107.495309 2.5040 BFGS: 175 16:29:48 -107.495522 2.5220 BFGS: 176 16:29:48 -107.495673 2.5278 BFGS: 177 16:29:48 -107.495923 2.5275 BFGS: 178 16:29:48 -107.496166 2.5169 BFGS: 179 16:29:48 -107.496296 2.5037 BFGS: 180 16:29:48 -107.496337 2.4977 BFGS: 181 16:29:48 -107.496355 2.4949 BFGS: 182 16:29:48 -107.496362 2.4933 BFGS: 183 16:29:48 -107.496365 2.4926 BFGS: 184 16:29:48 -107.496366 2.4919 BFGS: 185 16:29:48 -107.496366 2.4918 BFGS: 186 16:29:48 -107.496370 2.4912 BFGS: 187 16:29:48 -107.496376 2.4905 BFGS: 188 16:29:48 -107.496394 2.4892 BFGS: 189 16:29:48 -107.496440 2.4872 BFGS: 190 16:29:48 -107.496562 2.4841 BFGS: 191 16:29:48 -107.496880 2.4793 BFGS: 192 16:29:48 -107.497712 2.4722 BFGS: 193 16:29:48 -107.499881 2.4624 BFGS: 194 16:29:48 -107.505205 2.4519 BFGS: 195 16:29:48 -107.514170 2.4470 BFGS: 196 16:29:49 -107.528088 2.4490 BFGS: 197 16:29:49 -107.547608 2.4606 BFGS: 198 16:29:49 -107.572875 2.4852 BFGS: 199 16:29:49 -107.603600 2.5277 BFGS: 200 16:29:49 -107.638913 2.5937 BFGS: 201 16:29:49 -107.673487 2.6698 BFGS: 202 16:29:49 -107.710709 2.7589 BFGS: 203 16:29:49 -107.751378 2.8672 BFGS: 204 16:29:49 -107.796604 3.0041 BFGS: 205 16:29:49 -107.847687 3.1808 BFGS: 206 16:29:49 -107.905866 3.4081 BFGS: 207 16:29:49 -107.972514 3.8102 BFGS: 208 16:29:49 -108.048940 4.2832 BFGS: 209 16:29:49 -108.135747 4.7900 BFGS: 210 16:29:49 -108.232044 5.2885 BFGS: 211 16:29:49 -108.335388 5.7360 BFGS: 212 16:29:49 -108.442824 6.1086 BFGS: 213 16:29:49 -108.552013 6.4070 BFGS: 214 16:29:49 -108.661355 6.6450 BFGS: 215 16:29:49 -108.769506 6.8336 BFGS: 216 16:29:49 -108.875224 6.9811 BFGS: 217 16:29:49 -108.977382 7.0949 BFGS: 218 16:29:49 -109.075014 7.1813 BFGS: 219 16:29:49 -109.167971 7.2466 BFGS: 220 16:29:49 -109.260663 7.2931 BFGS: 221 16:29:49 -109.345690 7.3050 BFGS: 222 16:29:49 -109.443020 7.3273 BFGS: 223 16:29:49 -109.525234 7.3033 BFGS: 224 16:29:49 -109.613389 7.2715 BFGS: 225 16:29:49 -109.698346 7.2196 BFGS: 226 16:29:49 -109.784172 7.1514 BFGS: 227 16:29:49 -109.868093 7.0652 BFGS: 228 16:29:49 -109.949428 6.9784 BFGS: 229 16:29:49 -110.027472 6.8890 BFGS: 230 16:29:49 -110.100601 6.7886 BFGS: 231 16:29:49 -110.166588 6.6670 BFGS: 232 16:29:49 -110.223989 6.5162 BFGS: 233 16:29:49 -110.272009 6.3298 BFGS: 234 16:29:49 -110.310440 6.1043 BFGS: 235 16:29:49 -110.339456 5.8372 BFGS: 236 16:29:49 -110.359554 5.5293 BFGS: 237 16:29:49 -110.370142 5.2534 BFGS: 238 16:29:49 -110.374830 5.0593 BFGS: 239 16:29:49 -110.376992 4.9183 BFGS: 240 16:29:49 -110.378127 4.8417 BFGS: 241 16:29:49 -110.379006 4.7774 BFGS: 242 16:29:49 -110.379927 4.7934 BFGS: 243 16:29:49 -110.380819 4.8057 BFGS: 244 16:29:49 -110.381319 4.9236 BFGS: 245 16:29:49 -110.381526 4.9489 BFGS: 246 16:29:49 -110.381615 4.9726 BFGS: 247 16:29:49 -110.381650 4.9820 BFGS: 248 16:29:49 -110.381662 4.9906 BFGS: 249 16:29:49 -110.381664 4.9915 BFGS: 250 16:29:49 -110.381686 4.9981 BFGS: 251 16:29:49 -110.381717 5.0037 BFGS: 252 16:29:49 -110.381825 5.0156 BFGS: 253 16:29:49 -110.382081 5.0328 BFGS: 254 16:29:49 -110.382776 5.0611 BFGS: 255 16:29:49 -110.384567 5.1039 BFGS: 256 16:29:49 -110.389264 5.1678 BFGS: 257 16:29:49 -110.401430 5.2541 BFGS: 258 16:29:49 -110.431559 5.3403 BFGS: 259 16:29:49 -110.482642 5.3454 BFGS: 260 16:29:49 -110.565165 5.2602 BFGS: 261 16:29:49 -110.690728 5.0597 BFGS: 262 16:29:49 -110.878773 4.6903 BFGS: 263 16:29:49 -111.083764 4.2468 BFGS: 264 16:29:49 -111.302767 3.9171 BFGS: 265 16:29:49 -111.534519 3.6002 BFGS: 266 16:29:49 -111.775789 3.2861 BFGS: 267 16:29:49 -112.020891 2.9889 BFGS: 268 16:29:49 -112.263605 2.7239 BFGS: 269 16:29:49 -112.501176 2.5058 BFGS: 270 16:29:49 -112.734956 2.3288 BFGS: 271 16:29:49 -112.965984 2.1786 BFGS: 272 16:29:49 -113.194564 2.0884 BFGS: 273 16:29:49 -113.420734 2.0164 BFGS: 274 16:29:49 -113.644143 1.9467 BFGS: 275 16:29:49 -113.864126 1.8781 BFGS: 276 16:29:49 -114.079820 1.8095 BFGS: 277 16:29:49 -114.290033 1.7398 BFGS: 278 16:29:49 -114.492990 1.6689 BFGS: 279 16:29:50 -114.686277 1.5973 BFGS: 280 16:29:50 -114.867476 1.5254 BFGS: 281 16:29:50 -115.035252 1.4521 BFGS: 282 16:29:50 -115.189721 1.3756 BFGS: 283 16:29:50 -115.331743 1.2942 BFGS: 284 16:29:50 -115.462149 1.2078 BFGS: 285 16:29:50 -115.581462 1.1169 BFGS: 286 16:29:50 -115.689930 1.0219 BFGS: 287 16:29:50 -115.787620 0.9234 BFGS: 288 16:29:50 -115.874503 0.8218 BFGS: 289 16:29:50 -115.950500 0.7172 BFGS: 290 16:29:50 -116.015518 0.6099 BFGS: 291 16:29:50 -116.069459 0.4999 BFGS: 292 16:29:50 -116.112238 0.3872 BFGS: 293 16:29:50 -116.143776 0.2714 BFGS: 294 16:29:50 -116.164030 0.1523 BFGS: 295 16:29:50 -116.172954 0.0606 BFGS: 296 16:29:50 -116.173533 0.0424 BFGS: 297 16:29:50 -116.173643 0.0320 BFGS: 298 16:29:50 -116.173736 0.0171 BFGS: 299 16:29:50 -116.173729 0.0229 BFGS: 300 16:29:50 -116.173748 0.0029 BFGS: 301 16:29:50 -116.173749 0.0013 BFGS: 302 16:29:50 -116.173749 0.0009 BFGS: 303 16:29:50 -116.173749 0.0001 BFGS: 304 16:29:50 -116.173749 0.0000 BFGS: 305 16:29:50 -116.173749 0.0000 BFGS: 306 16:29:50 -116.173749 0.0000 BFGS: 307 16:29:50 -116.173749 0.0000 BFGS: 308 16:29:50 -116.173749 0.0000 Minimization converged after 308 steps. Maximum force component: 2.7901478391167277e-09 eV/Angstrom Maximum stress component: 6.172526449404089e-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([[4.935718895878493, 5.019875978795438e-36, 0.0], [-2.4442528136903545e-35, 5.160082779668327, 0.0], [0.0, 0.0, 4.416776769358179]]) forces = [[-4.67231481e-29 4.07058757e-30 -2.79014784e-09] [ 7.78719135e-30 -4.07058757e-30 -2.79014784e-09] [-1.70344811e-29 8.14117515e-30 2.79014784e-09] [-3.11487654e-29 1.32294096e-29 2.79014784e-09] [ 3.89359568e-30 -4.07058757e-30 2.79014784e-09] [ 3.11487654e-29 -4.32499930e-30 2.79014784e-09] [-1.55743827e-29 8.64999859e-30 -2.79014784e-09] [-1.97113281e-29 -8.14117515e-30 -2.79014784e-09] [ 3.89359568e-30 -6.48379249e-10 -2.68293092e-09] [-3.07127399e-45 6.48379249e-10 -2.68293092e-09] [ 3.07127399e-45 -6.48379249e-10 2.68293092e-09] [-3.07127399e-45 6.48379249e-10 2.68293092e-09] [ 3.89359568e-30 -6.48379249e-10 -2.68293092e-09] [-3.07127399e-45 6.48379249e-10 -2.68293092e-09] [ 3.07127399e-45 -6.48379249e-10 2.68293092e-09] [-3.07127399e-45 6.48379249e-10 2.68293092e-09]] stress = [ 4.38995287e-10 -5.53377804e-11 6.17252645e-10 0.00000000e+00 0.00000000e+00 3.09737185e-32] energy per atom = -7.2608592966317635 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0