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 16:39:03 -100.249985 56.327487 BFGS: 1 16:39:03 -113.082493 12.157921 BFGS: 2 16:39:03 -112.989902 13.794413 BFGS: 3 16:39:03 -115.190632 3.658919 BFGS: 4 16:39:03 -115.408602 1.601244 BFGS: 5 16:39:03 -115.504244 0.889511 BFGS: 6 16:39:03 -115.545015 0.904684 BFGS: 7 16:39:03 -115.606401 1.148350 BFGS: 8 16:39:03 -115.666411 1.227325 BFGS: 9 16:39:03 -115.723580 1.199742 BFGS: 10 16:39:03 -115.776244 1.098337 BFGS: 11 16:39:03 -115.822985 0.944457 BFGS: 12 16:39:04 -115.862736 0.753307 BFGS: 13 16:39:04 -115.894803 0.536628 BFGS: 14 16:39:04 -115.918894 0.380215 BFGS: 15 16:39:04 -115.935251 0.394222 BFGS: 16 16:39:04 -115.945084 0.407345 BFGS: 17 16:39:04 -115.951928 0.412716 BFGS: 18 16:39:04 -115.963917 0.410691 BFGS: 19 16:39:04 -115.977692 0.400119 BFGS: 20 16:39:04 -115.992806 0.383255 BFGS: 21 16:39:04 -116.008748 0.361567 BFGS: 22 16:39:04 -116.025047 0.336095 BFGS: 23 16:39:04 -116.041288 0.325496 BFGS: 24 16:39:04 -116.057117 0.352486 BFGS: 25 16:39:04 -116.072254 0.375692 BFGS: 26 16:39:04 -116.086492 0.395277 BFGS: 27 16:39:04 -116.099693 0.411352 BFGS: 28 16:39:04 -116.111781 0.423981 BFGS: 29 16:39:04 -116.122721 0.432343 BFGS: 30 16:39:04 -116.131685 0.420073 BFGS: 31 16:39:04 -116.141975 0.438290 BFGS: 32 16:39:04 -116.148450 0.445605 BFGS: 33 16:39:04 -116.152339 0.286180 BFGS: 34 16:39:04 -116.157261 0.274995 BFGS: 35 16:39:04 -116.165321 0.421865 BFGS: 36 16:39:04 -116.170057 0.332452 BFGS: 37 16:39:04 -116.172850 0.133908 BFGS: 38 16:39:04 -116.173599 0.059299 BFGS: 39 16:39:04 -116.173735 0.030495 BFGS: 40 16:39:04 -116.173748 0.008446 BFGS: 41 16:39:04 -116.173749 0.001143 BFGS: 42 16:39:05 -116.173749 0.000303 BFGS: 43 16:39:05 -116.173749 0.000089 BFGS: 44 16:39:05 -116.173749 0.000012 BFGS: 45 16:39:05 -116.173749 0.000000 BFGS: 46 16:39:05 -116.173749 0.000000 BFGS: 47 16:39:05 -116.173749 0.000000 Minimization converged after 47 steps. Maximum force component: 4.4239059199778505e-09 eV/Angstrom Maximum stress component: 2.6684933501892103e-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, -5.006386718986222e-37, 0.0], [1.9327956158040547e-35, 5.160082779638982, 0.0], [0.0, 0.0, 4.416776769202073]]) forces = [[-2.92019676e-30 1.14485275e-30 -1.77776922e-09] [-4.86699459e-30 -5.08823447e-31 -1.77776922e-09] [ 9.73398919e-31 -2.28970551e-30 1.77776922e-09] [ 2.92019676e-30 -7.63235170e-31 1.77776922e-09] [-4.86699459e-30 2.03529379e-30 1.77776922e-09] [-4.86699459e-30 6.36029308e-32 1.77776922e-09] [-2.43349730e-30 5.08823447e-31 -1.77776922e-09] [-9.73398919e-31 -7.63235170e-31 -1.77776922e-09] [ 4.86699459e-31 4.36875745e-09 -4.42390592e-09] [-2.43349730e-31 -4.36875745e-09 -4.42390592e-09] [ 4.86699459e-31 4.36875745e-09 4.42390592e-09] [ 3.65024595e-31 -4.36875745e-09 4.42390592e-09] [ 6.08374324e-31 4.36875745e-09 -4.42390592e-09] [-1.82512297e-31 -4.36875745e-09 -4.42390592e-09] [ 5.47536892e-31 4.36875745e-09 4.42390592e-09] [ 4.86699459e-31 -4.36875745e-09 4.42390592e-09]] stress = [-2.66849335e-10 2.19114954e-10 1.37673972e-10 0.00000000e+00 0.00000000e+00 1.54868593e-32] 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 16:39:13 -76.925510 57.158044 BFGS: 1 16:39:13 -97.651773 17.812863 BFGS: 2 16:39:13 -97.941470 26.702280 BFGS: 3 16:39:13 -101.780562 8.714560 BFGS: 4 16:39:13 -102.554884 4.445887 BFGS: 5 16:39:13 -102.997829 3.448946 BFGS: 6 16:39:13 -103.328990 3.328964 BFGS: 7 16:39:14 -103.597630 3.351283 BFGS: 8 16:39:14 -103.836170 3.274184 BFGS: 9 16:39:14 -104.053683 3.140352 BFGS: 10 16:39:14 -104.253847 2.968368 BFGS: 11 16:39:14 -104.438259 2.770124 BFGS: 12 16:39:14 -104.607624 2.553346 BFGS: 13 16:39:14 -104.762232 2.323323 BFGS: 14 16:39:15 -104.902180 2.083775 BFGS: 15 16:39:15 -105.027471 1.837355 BFGS: 16 16:39:15 -105.138065 1.585936 BFGS: 17 16:39:15 -105.233897 1.330784 BFGS: 18 16:39:15 -105.314881 1.115278 BFGS: 19 16:39:15 -105.380906 0.972311 BFGS: 20 16:39:15 -105.431816 0.808931 BFGS: 21 16:39:15 -105.467366 0.620520 BFGS: 22 16:39:15 -105.486749 0.400576 BFGS: 23 16:39:16 -105.491688 0.226568 BFGS: 24 16:39:16 -105.493919 0.216967 BFGS: 25 16:39:16 -105.501608 0.361556 BFGS: 26 16:39:16 -105.508687 0.583526 BFGS: 27 16:39:16 -105.517589 0.864313 BFGS: 28 16:39:17 -105.526940 0.960931 BFGS: 29 16:39:17 -105.538052 0.935060 BFGS: 30 16:39:17 -105.550014 0.836260 BFGS: 31 16:39:17 -105.560321 0.718167 BFGS: 32 16:39:18 -105.569244 0.594063 BFGS: 33 16:39:18 -105.576741 0.467536 BFGS: 34 16:39:18 -105.582655 0.339675 BFGS: 35 16:39:18 -105.586815 0.210717 BFGS: 36 16:39:19 -105.589060 0.079898 BFGS: 37 16:39:19 -105.589423 0.015680 BFGS: 38 16:39:19 -105.589435 0.010651 BFGS: 39 16:39:19 -105.589443 0.003530 BFGS: 40 16:39:20 -105.589443 0.002960 BFGS: 41 16:39:20 -105.589444 0.002410 BFGS: 42 16:39:20 -105.589444 0.002167 BFGS: 43 16:39:20 -105.589445 0.002441 BFGS: 44 16:39:20 -105.589446 0.003363 BFGS: 45 16:39:20 -105.589450 0.004984 BFGS: 46 16:39:21 -105.589461 0.009077 BFGS: 47 16:39:21 -105.589488 0.015985 BFGS: 48 16:39:21 -105.589558 0.026654 BFGS: 49 16:39:21 -105.589644 0.033370 BFGS: 50 16:39:21 -105.589743 0.037579 BFGS: 51 16:39:21 -105.589850 0.040470 BFGS: 52 16:39:21 -105.589965 0.042637 BFGS: 53 16:39:22 -105.590086 0.044412 BFGS: 54 16:39:22 -105.590212 0.045997 BFGS: 55 16:39:22 -105.590343 0.047513 BFGS: 56 16:39:22 -105.590479 0.049027 BFGS: 57 16:39:22 -105.590620 0.050561 BFGS: 58 16:39:23 -105.590767 0.052104 BFGS: 59 16:39:23 -105.590920 0.053614 BFGS: 60 16:39:23 -105.591080 0.055035 BFGS: 61 16:39:23 -105.591247 0.056312 BFGS: 62 16:39:23 -105.591421 0.057416 BFGS: 63 16:39:24 -105.591600 0.058362 BFGS: 64 16:39:24 -105.591783 0.059234 BFGS: 65 16:39:24 -105.591969 0.060173 BFGS: 66 16:39:24 -105.592158 0.061344 BFGS: 67 16:39:24 -105.592349 0.062890 BFGS: 68 16:39:24 -105.592543 0.064897 BFGS: 69 16:39:24 -105.592743 0.067415 BFGS: 70 16:39:25 -105.592949 0.070478 BFGS: 71 16:39:25 -105.593164 0.074135 BFGS: 72 16:39:25 -105.593389 0.078470 BFGS: 73 16:39:25 -105.593627 0.083644 BFGS: 74 16:39:25 -105.593877 0.090008 BFGS: 75 16:39:26 -105.594134 0.098387 BFGS: 76 16:39:26 -105.594397 0.109065 BFGS: 77 16:39:26 -105.594668 0.121813 BFGS: 78 16:39:26 -105.594946 0.136499 BFGS: 79 16:39:26 -105.595232 0.153023 BFGS: 80 16:39:26 -105.595524 0.171295 BFGS: 81 16:39:26 -105.595824 0.191229 BFGS: 82 16:39:26 -105.596130 0.212738 BFGS: 83 16:39:26 -105.596444 0.235735 BFGS: 84 16:39:26 -105.596765 0.260136 BFGS: 85 16:39:26 -105.597097 0.285861 BFGS: 86 16:39:26 -105.597439 0.312841 BFGS: 87 16:39:26 -105.597796 0.341024 BFGS: 88 16:39:26 -105.598169 0.370385 BFGS: 89 16:39:27 -105.598561 0.400929 BFGS: 90 16:39:27 -105.598978 0.432693 BFGS: 91 16:39:27 -105.599422 0.465747 BFGS: 92 16:39:27 -105.599897 0.500185 BFGS: 93 16:39:27 -105.600406 0.536121 BFGS: 94 16:39:27 -105.600954 0.573682 BFGS: 95 16:39:27 -105.601541 0.613007 BFGS: 96 16:39:27 -105.602170 0.654242 BFGS: 97 16:39:27 -105.602841 0.697542 BFGS: 98 16:39:27 -105.603553 0.743072 BFGS: 99 16:39:27 -105.604303 0.791007 BFGS: 100 16:39:27 -105.605088 0.841536 BFGS: 101 16:39:27 -105.605901 0.894861 BFGS: 102 16:39:27 -105.606737 0.951174 BFGS: 103 16:39:27 -105.607589 1.010612 BFGS: 104 16:39:27 -105.608455 1.073238 BFGS: 105 16:39:27 -105.609332 1.139085 BFGS: 106 16:39:27 -105.610219 1.208178 BFGS: 107 16:39:27 -105.611115 1.280541 BFGS: 108 16:39:27 -105.612019 1.356193 BFGS: 109 16:39:27 -105.612929 1.435152 BFGS: 110 16:39:27 -105.613846 1.517429 BFGS: 111 16:39:27 -105.614768 1.603032 BFGS: 112 16:39:27 -105.615694 1.691964 BFGS: 113 16:39:27 -105.616619 1.784225 BFGS: 114 16:39:27 -105.617544 1.879751 BFGS: 115 16:39:27 -105.618468 1.978445 BFGS: 116 16:39:27 -105.619392 2.080181 BFGS: 117 16:39:27 -105.620321 2.184804 BFGS: 118 16:39:27 -105.621260 2.292125 BFGS: 119 16:39:27 -105.622218 2.401918 BFGS: 120 16:39:27 -105.623208 2.513913 BFGS: 121 16:39:27 -105.624247 2.627792 BFGS: 122 16:39:27 -105.625360 2.743175 BFGS: 123 16:39:27 -105.626574 2.859612 BFGS: 124 16:39:27 -105.627929 2.976565 BFGS: 125 16:39:27 -105.629473 3.093390 BFGS: 126 16:39:27 -105.631266 3.209322 BFGS: 127 16:39:27 -105.633385 3.323458 BFGS: 128 16:39:27 -105.635926 3.434749 BFGS: 129 16:39:27 -105.639007 3.541987 BFGS: 130 16:39:27 -105.642774 3.643801 BFGS: 131 16:39:28 -105.647404 3.738649 BFGS: 132 16:39:28 -105.653113 3.824822 BFGS: 133 16:39:28 -105.660155 3.900446 BFGS: 134 16:39:28 -105.668835 3.963493 BFGS: 135 16:39:28 -105.679505 4.011808 BFGS: 136 16:39:28 -105.692578 4.043148 BFGS: 137 16:39:28 -105.708525 4.055253 BFGS: 138 16:39:28 -105.727883 4.045938 BFGS: 139 16:39:28 -105.751250 4.013237 BFGS: 140 16:39:28 -105.779288 3.955592 BFGS: 141 16:39:28 -105.812711 3.872088 BFGS: 142 16:39:28 -105.852270 3.762738 BFGS: 143 16:39:28 -105.898729 3.628788 BFGS: 144 16:39:28 -105.952825 3.472989 BFGS: 145 16:39:28 -106.015218 3.299789 BFGS: 146 16:39:28 -106.086431 3.115345 BFGS: 147 16:39:28 -106.166783 2.927314 BFGS: 148 16:39:28 -106.256298 2.745405 BFGS: 149 16:39:28 -106.354381 2.585507 BFGS: 150 16:39:29 -106.458987 2.473567 BFGS: 151 16:39:29 -106.565778 2.438460 BFGS: 152 16:39:29 -106.669437 2.485447 BFGS: 153 16:39:29 -106.765097 2.604686 BFGS: 154 16:39:29 -106.849209 2.767861 BFGS: 155 16:39:29 -106.920727 2.937865 BFGS: 156 16:39:29 -106.981094 3.081572 BFGS: 157 16:39:30 -107.033251 3.178052 BFGS: 158 16:39:30 -107.080431 3.219391 BFGS: 159 16:39:30 -107.125439 3.207049 BFGS: 160 16:39:30 -107.170480 3.148296 BFGS: 161 16:39:30 -107.217508 3.057295 BFGS: 162 16:39:31 -107.266918 2.949312 BFGS: 163 16:39:31 -107.317814 2.837454 BFGS: 164 16:39:31 -107.368108 2.730506 BFGS: 165 16:39:31 -107.414711 2.638447 BFGS: 166 16:39:32 -107.453634 2.564270 BFGS: 167 16:39:32 -107.480335 2.502835 BFGS: 168 16:39:32 -107.490413 2.440741 BFGS: 169 16:39:32 -107.490581 2.433325 BFGS: 170 16:39:32 -107.491233 2.412930 BFGS: 171 16:39:33 -107.491917 2.408343 BFGS: 172 16:39:33 -107.493416 2.423467 BFGS: 173 16:39:33 -107.494643 2.461768 BFGS: 174 16:39:33 -107.495309 2.504001 BFGS: 175 16:39:33 -107.495522 2.521997 BFGS: 176 16:39:33 -107.495673 2.527820 BFGS: 177 16:39:34 -107.495923 2.527486 BFGS: 178 16:39:34 -107.496166 2.516874 BFGS: 179 16:39:34 -107.496296 2.503721 BFGS: 180 16:39:34 -107.496337 2.497722 BFGS: 181 16:39:34 -107.496355 2.494871 BFGS: 182 16:39:34 -107.496362 2.493260 BFGS: 183 16:39:35 -107.496365 2.492574 BFGS: 184 16:39:35 -107.496366 2.491881 BFGS: 185 16:39:35 -107.496366 2.491844 BFGS: 186 16:39:35 -107.496370 2.491190 BFGS: 187 16:39:35 -107.496376 2.490508 BFGS: 188 16:39:35 -107.496394 2.489195 BFGS: 189 16:39:35 -107.496440 2.487243 BFGS: 190 16:39:35 -107.496562 2.484095 BFGS: 191 16:39:35 -107.496879 2.479296 BFGS: 192 16:39:35 -107.497711 2.472155 BFGS: 193 16:39:35 -107.499880 2.462374 BFGS: 194 16:39:35 -107.505203 2.451949 BFGS: 195 16:39:35 -107.514168 2.446995 BFGS: 196 16:39:35 -107.528085 2.449041 BFGS: 197 16:39:35 -107.547603 2.460626 BFGS: 198 16:39:35 -107.572869 2.485220 BFGS: 199 16:39:35 -107.603593 2.527661 BFGS: 200 16:39:36 -107.638906 2.593728 BFGS: 201 16:39:36 -107.673484 2.669769 BFGS: 202 16:39:36 -107.710720 2.758989 BFGS: 203 16:39:36 -107.751417 2.867348 BFGS: 204 16:39:36 -107.796688 3.004546 BFGS: 205 16:39:36 -107.847837 3.181677 BFGS: 206 16:39:36 -107.906114 3.409651 BFGS: 207 16:39:36 -107.972900 3.813184 BFGS: 208 16:39:37 -108.049509 4.287343 BFGS: 209 16:39:37 -108.136527 4.795179 BFGS: 210 16:39:37 -108.233034 5.294014 BFGS: 211 16:39:37 -108.336551 5.741125 BFGS: 212 16:39:37 -108.444115 6.112671 BFGS: 213 16:39:37 -108.553403 6.410081 BFGS: 214 16:39:37 -108.662827 6.647225 BFGS: 215 16:39:37 -108.771048 6.835131 BFGS: 216 16:39:38 -108.876825 6.982118 BFGS: 217 16:39:38 -108.979032 7.095333 BFGS: 218 16:39:38 -109.076707 7.181354 BFGS: 219 16:39:38 -109.169830 7.246304 BFGS: 220 16:39:38 -109.263144 7.291970 BFGS: 221 16:39:38 -109.347131 7.302888 BFGS: 222 16:39:38 -109.446234 7.323060 BFGS: 223 16:39:38 -109.528806 7.300306 BFGS: 224 16:39:38 -109.616106 7.265747 BFGS: 225 16:39:38 -109.700617 7.213148 BFGS: 226 16:39:38 -109.785288 7.143865 BFGS: 227 16:39:38 -109.867774 7.057045 BFGS: 228 16:39:38 -109.947344 6.968118 BFGS: 229 16:39:38 -110.023341 6.872489 BFGS: 230 16:39:38 -110.093835 6.761097 BFGS: 231 16:39:39 -110.156215 6.621716 BFGS: 232 16:39:39 -110.208603 6.444856 BFGS: 233 16:39:39 -110.249976 6.220907 BFGS: 234 16:39:39 -110.280116 5.944746 BFGS: 235 16:39:39 -110.298594 5.635096 BFGS: 236 16:39:39 -110.306457 5.415803 BFGS: 237 16:39:39 -110.310275 5.220654 BFGS: 238 16:39:39 -110.311833 5.112243 BFGS: 239 16:39:39 -110.312787 4.992118 BFGS: 240 16:39:39 -110.313213 4.952875 BFGS: 241 16:39:39 -110.313896 4.880931 BFGS: 242 16:39:39 -110.314352 4.908776 BFGS: 243 16:39:39 -110.314665 4.908137 BFGS: 244 16:39:39 -110.314798 4.965601 BFGS: 245 16:39:39 -110.314857 4.990221 BFGS: 246 16:39:39 -110.314879 5.009552 BFGS: 247 16:39:40 -110.314886 5.014406 BFGS: 248 16:39:40 -110.314903 5.027342 BFGS: 249 16:39:40 -110.314922 5.035187 BFGS: 250 16:39:40 -110.315001 5.055929 BFGS: 251 16:39:40 -110.315180 5.084077 BFGS: 252 16:39:40 -110.315682 5.132069 BFGS: 253 16:39:40 -110.316981 5.205528 BFGS: 254 16:39:40 -110.320469 5.319504 BFGS: 255 16:39:40 -110.329777 5.484834 BFGS: 256 16:39:40 -110.354845 5.698536 BFGS: 257 16:39:40 -110.421920 5.888295 BFGS: 258 16:39:40 -110.597600 5.799444 BFGS: 259 16:39:40 -110.836595 5.319133 BFGS: 260 16:39:40 -111.075601 4.802571 BFGS: 261 16:39:40 -111.309860 4.304448 BFGS: 262 16:39:40 -111.536367 3.833128 BFGS: 263 16:39:40 -111.752889 3.389031 BFGS: 264 16:39:40 -111.957564 2.986172 BFGS: 265 16:39:40 -112.150483 2.646632 BFGS: 266 16:39:41 -112.334148 2.397841 BFGS: 267 16:39:41 -112.513223 2.251382 BFGS: 268 16:39:41 -112.692998 2.180130 BFGS: 269 16:39:41 -112.876065 2.135463 BFGS: 270 16:39:41 -113.060362 2.092049 BFGS: 271 16:39:41 -113.244116 2.045845 BFGS: 272 16:39:41 -113.426337 1.997142 BFGS: 273 16:39:41 -113.606396 1.946121 BFGS: 274 16:39:41 -113.783842 1.892750 BFGS: 275 16:39:41 -113.958345 1.837001 BFGS: 276 16:39:41 -114.129562 1.778749 BFGS: 277 16:39:41 -114.297179 1.717916 BFGS: 278 16:39:41 -114.460839 1.654347 BFGS: 279 16:39:41 -114.620185 1.587941 BFGS: 280 16:39:41 -114.774810 1.518529 BFGS: 281 16:39:41 -114.924305 1.445991 BFGS: 282 16:39:41 -115.068206 1.370136 BFGS: 283 16:39:41 -115.206048 1.290833 BFGS: 284 16:39:41 -115.337309 1.207840 BFGS: 285 16:39:41 -115.461462 1.121017 BFGS: 286 16:39:41 -115.577921 1.030024 BFGS: 287 16:39:41 -115.686097 0.934695 BFGS: 288 16:39:41 -115.785315 0.834476 BFGS: 289 16:39:41 -115.874913 0.729168 BFGS: 290 16:39:41 -115.954079 0.617596 BFGS: 291 16:39:41 -116.022050 0.505119 BFGS: 292 16:39:41 -116.077731 0.412487 BFGS: 293 16:39:41 -116.120174 0.320589 BFGS: 294 16:39:41 -116.147458 0.235420 BFGS: 295 16:39:41 -116.157457 0.196636 BFGS: 296 16:39:41 -116.161235 0.163506 BFGS: 297 16:39:41 -116.166111 0.165338 BFGS: 298 16:39:41 -116.171033 0.189851 BFGS: 299 16:39:41 -116.173712 0.016675 BFGS: 300 16:39:41 -116.173742 0.007110 BFGS: 301 16:39:41 -116.173748 0.004391 BFGS: 302 16:39:41 -116.173749 0.000453 BFGS: 303 16:39:41 -116.173749 0.000148 BFGS: 304 16:39:41 -116.173749 0.000038 BFGS: 305 16:39:41 -116.173749 0.000005 BFGS: 306 16:39:41 -116.173749 0.000000 BFGS: 307 16:39:41 -116.173749 0.000000 BFGS: 308 16:39:41 -116.173749 0.000000 Minimization converged after 308 steps. Maximum force component: 4.16536413195591e-09 eV/Angstrom Maximum stress component: 2.3119146538749433e-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([[4.935718895332561, 4.523728953861055e-37, 0.0], [1.9832509319282716e-36, 5.160082779567031, 0.0], [0.0, 0.0, 4.416776769204417]]) forces = [[-1.55743827e-29 -2.03529379e-30 -4.16536413e-09] [-1.94679784e-30 -2.03529379e-29 -4.16536413e-09] [-1.36275849e-29 -1.24900752e-66 4.16536413e-09] [-7.78719135e-30 -4.07058757e-30 4.16536413e-09] [ 5.84039351e-30 8.14117515e-30 4.16536413e-09] [-1.55743827e-29 -1.32294096e-29 4.16536413e-09] [ 1.94679784e-29 1.62823503e-29 -4.16536413e-09] [-1.28975357e-29 -4.07058757e-30 -4.16536413e-09] [-4.75784051e-46 -1.23790946e-09 1.50242931e-09] [ 4.75784051e-46 1.23790946e-09 1.50242931e-09] [-4.75784051e-46 -1.23790946e-09 -1.50242931e-09] [ 4.75784051e-46 1.23790946e-09 -1.50242931e-09] [-4.75784051e-46 -1.23790946e-09 1.50242931e-09] [ 4.75784051e-46 1.23790946e-09 1.50242931e-09] [-4.75784051e-46 -1.23790946e-09 -1.50242931e-09] [ 4.75784051e-46 1.23790946e-09 -1.50242931e-09]] stress = [-2.31191465e-10 4.80537566e-11 5.27050612e-11 0.00000000e+00 0.00000000e+00 1.09043727e-46] energy per atom = -7.260859296631766 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0