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 21:10:42 -100.249985 56.327487 BFGS: 1 21:10:42 -113.082493 12.157921 BFGS: 2 21:10:42 -112.989902 13.794413 BFGS: 3 21:10:42 -115.190632 3.658919 BFGS: 4 21:10:42 -115.408602 1.601244 BFGS: 5 21:10:42 -115.504244 0.889511 BFGS: 6 21:10:42 -115.545015 0.904684 BFGS: 7 21:10:42 -115.606401 1.148350 BFGS: 8 21:10:42 -115.666411 1.227325 BFGS: 9 21:10:42 -115.723580 1.199742 BFGS: 10 21:10:42 -115.776244 1.098337 BFGS: 11 21:10:42 -115.822985 0.944457 BFGS: 12 21:10:42 -115.862736 0.753307 BFGS: 13 21:10:42 -115.894803 0.536628 BFGS: 14 21:10:42 -115.918894 0.380215 BFGS: 15 21:10:42 -115.935251 0.394222 BFGS: 16 21:10:42 -115.945084 0.407345 BFGS: 17 21:10:42 -115.951928 0.412716 BFGS: 18 21:10:42 -115.963917 0.410691 BFGS: 19 21:10:42 -115.977692 0.400119 BFGS: 20 21:10:42 -115.992806 0.383255 BFGS: 21 21:10:42 -116.008748 0.361567 BFGS: 22 21:10:42 -116.025047 0.336095 BFGS: 23 21:10:42 -116.041288 0.325496 BFGS: 24 21:10:42 -116.057117 0.352486 BFGS: 25 21:10:42 -116.072254 0.375692 BFGS: 26 21:10:42 -116.086492 0.395277 BFGS: 27 21:10:42 -116.099693 0.411352 BFGS: 28 21:10:42 -116.111781 0.423981 BFGS: 29 21:10:42 -116.122721 0.432343 BFGS: 30 21:10:42 -116.131685 0.420073 BFGS: 31 21:10:42 -116.141975 0.438290 BFGS: 32 21:10:42 -116.148450 0.445605 BFGS: 33 21:10:42 -116.152339 0.286180 BFGS: 34 21:10:42 -116.157261 0.274995 BFGS: 35 21:10:42 -116.165321 0.421865 BFGS: 36 21:10:42 -116.170057 0.332452 BFGS: 37 21:10:42 -116.172850 0.133908 BFGS: 38 21:10:42 -116.173599 0.059299 BFGS: 39 21:10:42 -116.173735 0.030495 BFGS: 40 21:10:42 -116.173748 0.008446 BFGS: 41 21:10:42 -116.173749 0.001143 BFGS: 42 21:10:42 -116.173749 0.000303 BFGS: 43 21:10:42 -116.173749 0.000089 BFGS: 44 21:10:42 -116.173749 0.000012 BFGS: 45 21:10:42 -116.173749 0.000000 BFGS: 46 21:10:42 -116.173749 0.000000 BFGS: 47 21:10:42 -116.173749 0.000000 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 21:10:47 -76.925510 57.158044 BFGS: 1 21:10:47 -97.651773 17.812863 BFGS: 2 21:10:47 -97.941470 26.702280 BFGS: 3 21:10:47 -101.780562 8.714560 BFGS: 4 21:10:47 -102.554884 4.445887 BFGS: 5 21:10:47 -102.997829 3.448946 BFGS: 6 21:10:47 -103.328990 3.328964 BFGS: 7 21:10:47 -103.597630 3.351283 BFGS: 8 21:10:47 -103.836170 3.274184 BFGS: 9 21:10:47 -104.053683 3.140352 BFGS: 10 21:10:47 -104.253847 2.968368 BFGS: 11 21:10:47 -104.438259 2.770124 BFGS: 12 21:10:47 -104.607624 2.553346 BFGS: 13 21:10:47 -104.762232 2.323323 BFGS: 14 21:10:47 -104.902180 2.083775 BFGS: 15 21:10:47 -105.027471 1.837355 BFGS: 16 21:10:47 -105.138065 1.585936 BFGS: 17 21:10:47 -105.233897 1.330784 BFGS: 18 21:10:47 -105.314881 1.115278 BFGS: 19 21:10:47 -105.380906 0.972311 BFGS: 20 21:10:47 -105.431816 0.808931 BFGS: 21 21:10:47 -105.467366 0.620520 BFGS: 22 21:10:47 -105.486749 0.400576 BFGS: 23 21:10:47 -105.491688 0.226568 BFGS: 24 21:10:47 -105.493919 0.216967 BFGS: 25 21:10:47 -105.501608 0.361556 BFGS: 26 21:10:47 -105.508687 0.583526 BFGS: 27 21:10:47 -105.517589 0.864313 BFGS: 28 21:10:47 -105.526940 0.960931 BFGS: 29 21:10:47 -105.538052 0.935060 BFGS: 30 21:10:47 -105.550014 0.836260 BFGS: 31 21:10:47 -105.560321 0.718167 BFGS: 32 21:10:47 -105.569244 0.594063 BFGS: 33 21:10:47 -105.576741 0.467536 BFGS: 34 21:10:47 -105.582655 0.339675 BFGS: 35 21:10:47 -105.586815 0.210717 BFGS: 36 21:10:47 -105.589060 0.079898 BFGS: 37 21:10:47 -105.589423 0.015680 BFGS: 38 21:10:47 -105.589435 0.010651 BFGS: 39 21:10:47 -105.589443 0.003530 BFGS: 40 21:10:47 -105.589443 0.002960 BFGS: 41 21:10:47 -105.589444 0.002410 BFGS: 42 21:10:47 -105.589444 0.002167 BFGS: 43 21:10:47 -105.589445 0.002441 BFGS: 44 21:10:47 -105.589446 0.003363 BFGS: 45 21:10:47 -105.589450 0.004984 BFGS: 46 21:10:47 -105.589461 0.009077 BFGS: 47 21:10:47 -105.589488 0.015985 BFGS: 48 21:10:47 -105.589558 0.026654 BFGS: 49 21:10:47 -105.589644 0.033370 BFGS: 50 21:10:47 -105.589743 0.037579 BFGS: 51 21:10:47 -105.589850 0.040470 BFGS: 52 21:10:47 -105.589965 0.042637 BFGS: 53 21:10:47 -105.590086 0.044412 BFGS: 54 21:10:47 -105.590212 0.045997 BFGS: 55 21:10:47 -105.590343 0.047513 BFGS: 56 21:10:47 -105.590479 0.049027 BFGS: 57 21:10:47 -105.590620 0.050561 BFGS: 58 21:10:47 -105.590767 0.052104 BFGS: 59 21:10:47 -105.590920 0.053614 BFGS: 60 21:10:47 -105.591080 0.055035 BFGS: 61 21:10:48 -105.591247 0.056312 BFGS: 62 21:10:48 -105.591421 0.057416 BFGS: 63 21:10:48 -105.591600 0.058362 BFGS: 64 21:10:48 -105.591783 0.059234 BFGS: 65 21:10:48 -105.591969 0.060173 BFGS: 66 21:10:48 -105.592158 0.061344 BFGS: 67 21:10:48 -105.592349 0.062890 BFGS: 68 21:10:48 -105.592543 0.064897 BFGS: 69 21:10:48 -105.592743 0.067415 BFGS: 70 21:10:48 -105.592949 0.070478 BFGS: 71 21:10:48 -105.593164 0.074135 BFGS: 72 21:10:48 -105.593389 0.078470 BFGS: 73 21:10:48 -105.593627 0.083644 BFGS: 74 21:10:48 -105.593877 0.090008 BFGS: 75 21:10:48 -105.594134 0.098387 BFGS: 76 21:10:48 -105.594397 0.109065 BFGS: 77 21:10:48 -105.594668 0.121813 BFGS: 78 21:10:48 -105.594946 0.136499 BFGS: 79 21:10:48 -105.595232 0.153023 BFGS: 80 21:10:48 -105.595524 0.171295 BFGS: 81 21:10:48 -105.595824 0.191229 BFGS: 82 21:10:48 -105.596130 0.212738 BFGS: 83 21:10:48 -105.596444 0.235735 BFGS: 84 21:10:48 -105.596765 0.260136 BFGS: 85 21:10:48 -105.597097 0.285861 BFGS: 86 21:10:48 -105.597439 0.312841 BFGS: 87 21:10:48 -105.597796 0.341024 BFGS: 88 21:10:48 -105.598169 0.370385 BFGS: 89 21:10:48 -105.598561 0.400929 BFGS: 90 21:10:48 -105.598978 0.432693 BFGS: 91 21:10:48 -105.599422 0.465747 BFGS: 92 21:10:48 -105.599897 0.500185 BFGS: 93 21:10:48 -105.600406 0.536121 BFGS: 94 21:10:48 -105.600954 0.573682 BFGS: 95 21:10:48 -105.601541 0.613007 BFGS: 96 21:10:48 -105.602170 0.654242 BFGS: 97 21:10:48 -105.602841 0.697542 BFGS: 98 21:10:48 -105.603553 0.743072 BFGS: 99 21:10:48 -105.604303 0.791007 BFGS: 100 21:10:48 -105.605088 0.841536 BFGS: 101 21:10:48 -105.605901 0.894861 BFGS: 102 21:10:48 -105.606737 0.951174 BFGS: 103 21:10:48 -105.607589 1.010612 BFGS: 104 21:10:48 -105.608455 1.073238 BFGS: 105 21:10:48 -105.609332 1.139085 BFGS: 106 21:10:48 -105.610219 1.208178 BFGS: 107 21:10:48 -105.611115 1.280541 BFGS: 108 21:10:48 -105.612019 1.356193 BFGS: 109 21:10:48 -105.612929 1.435152 BFGS: 110 21:10:48 -105.613846 1.517429 BFGS: 111 21:10:48 -105.614768 1.603032 BFGS: 112 21:10:48 -105.615694 1.691964 BFGS: 113 21:10:48 -105.616619 1.784225 BFGS: 114 21:10:48 -105.617544 1.879751 BFGS: 115 21:10:48 -105.618468 1.978445 BFGS: 116 21:10:48 -105.619392 2.080181 BFGS: 117 21:10:48 -105.620321 2.184804 BFGS: 118 21:10:48 -105.621260 2.292125 BFGS: 119 21:10:48 -105.622218 2.401918 BFGS: 120 21:10:48 -105.623208 2.513913 BFGS: 121 21:10:48 -105.624247 2.627792 BFGS: 122 21:10:48 -105.625360 2.743175 BFGS: 123 21:10:48 -105.626574 2.859612 BFGS: 124 21:10:48 -105.627929 2.976565 BFGS: 125 21:10:48 -105.629473 3.093390 BFGS: 126 21:10:48 -105.631266 3.209322 BFGS: 127 21:10:48 -105.633385 3.323458 BFGS: 128 21:10:48 -105.635926 3.434749 BFGS: 129 21:10:48 -105.639007 3.541987 BFGS: 130 21:10:48 -105.642774 3.643801 BFGS: 131 21:10:48 -105.647404 3.738649 BFGS: 132 21:10:48 -105.653113 3.824822 BFGS: 133 21:10:48 -105.660155 3.900446 BFGS: 134 21:10:48 -105.668835 3.963493 BFGS: 135 21:10:48 -105.679505 4.011808 BFGS: 136 21:10:48 -105.692578 4.043148 BFGS: 137 21:10:48 -105.708525 4.055253 BFGS: 138 21:10:48 -105.727883 4.045938 BFGS: 139 21:10:48 -105.751250 4.013237 BFGS: 140 21:10:48 -105.779288 3.955592 BFGS: 141 21:10:48 -105.812711 3.872088 BFGS: 142 21:10:48 -105.852270 3.762738 BFGS: 143 21:10:48 -105.898729 3.628788 BFGS: 144 21:10:49 -105.952825 3.472989 BFGS: 145 21:10:49 -106.015218 3.299789 BFGS: 146 21:10:49 -106.086431 3.115345 BFGS: 147 21:10:49 -106.166783 2.927314 BFGS: 148 21:10:49 -106.256298 2.745405 BFGS: 149 21:10:49 -106.354381 2.585507 BFGS: 150 21:10:49 -106.458987 2.473567 BFGS: 151 21:10:49 -106.565778 2.438460 BFGS: 152 21:10:49 -106.669437 2.485447 BFGS: 153 21:10:49 -106.765097 2.604686 BFGS: 154 21:10:49 -106.849209 2.767861 BFGS: 155 21:10:49 -106.920727 2.937865 BFGS: 156 21:10:49 -106.981094 3.081572 BFGS: 157 21:10:49 -107.033251 3.178052 BFGS: 158 21:10:49 -107.080431 3.219392 BFGS: 159 21:10:49 -107.125439 3.207050 BFGS: 160 21:10:49 -107.170480 3.148296 BFGS: 161 21:10:49 -107.217508 3.057295 BFGS: 162 21:10:49 -107.266918 2.949313 BFGS: 163 21:10:49 -107.317814 2.837454 BFGS: 164 21:10:49 -107.368108 2.730507 BFGS: 165 21:10:49 -107.414711 2.638447 BFGS: 166 21:10:49 -107.453634 2.564270 BFGS: 167 21:10:49 -107.480335 2.502835 BFGS: 168 21:10:49 -107.490413 2.440741 BFGS: 169 21:10:49 -107.490581 2.433325 BFGS: 170 21:10:49 -107.491233 2.412930 BFGS: 171 21:10:49 -107.491917 2.408343 BFGS: 172 21:10:49 -107.493416 2.423467 BFGS: 173 21:10:49 -107.494643 2.461767 BFGS: 174 21:10:49 -107.495309 2.504001 BFGS: 175 21:10:49 -107.495522 2.521997 BFGS: 176 21:10:49 -107.495673 2.527820 BFGS: 177 21:10:49 -107.495923 2.527486 BFGS: 178 21:10:49 -107.496166 2.516874 BFGS: 179 21:10:49 -107.496296 2.503721 BFGS: 180 21:10:49 -107.496337 2.497722 BFGS: 181 21:10:49 -107.496355 2.494871 BFGS: 182 21:10:49 -107.496362 2.493260 BFGS: 183 21:10:49 -107.496365 2.492574 BFGS: 184 21:10:49 -107.496366 2.491881 BFGS: 185 21:10:49 -107.496366 2.491844 BFGS: 186 21:10:49 -107.496370 2.491190 BFGS: 187 21:10:49 -107.496376 2.490507 BFGS: 188 21:10:49 -107.496394 2.489194 BFGS: 189 21:10:49 -107.496440 2.487242 BFGS: 190 21:10:49 -107.496562 2.484093 BFGS: 191 21:10:49 -107.496880 2.479294 BFGS: 192 21:10:49 -107.497712 2.472151 BFGS: 193 21:10:49 -107.499881 2.462370 BFGS: 194 21:10:49 -107.505205 2.451945 BFGS: 195 21:10:49 -107.514170 2.446993 BFGS: 196 21:10:49 -107.528088 2.449041 BFGS: 197 21:10:49 -107.547608 2.460629 BFGS: 198 21:10:49 -107.572875 2.485227 BFGS: 199 21:10:49 -107.603600 2.527674 BFGS: 200 21:10:49 -107.638913 2.593746 BFGS: 201 21:10:49 -107.673487 2.669771 BFGS: 202 21:10:49 -107.710709 2.758937 BFGS: 203 21:10:49 -107.751378 2.867175 BFGS: 204 21:10:49 -107.796604 3.004135 BFGS: 205 21:10:49 -107.847687 3.180838 BFGS: 206 21:10:49 -107.905866 3.408122 BFGS: 207 21:10:49 -107.972514 3.810245 BFGS: 208 21:10:49 -108.048940 4.283165 BFGS: 209 21:10:49 -108.135747 4.789989 BFGS: 210 21:10:49 -108.232044 5.288465 BFGS: 211 21:10:49 -108.335388 5.736032 BFGS: 212 21:10:49 -108.442824 6.108565 BFGS: 213 21:10:49 -108.552013 6.406992 BFGS: 214 21:10:49 -108.661355 6.644959 BFGS: 215 21:10:49 -108.769506 6.833564 BFGS: 216 21:10:49 -108.875224 6.981141 BFGS: 217 21:10:49 -108.977382 7.094874 BFGS: 218 21:10:49 -109.075014 7.181329 BFGS: 219 21:10:49 -109.167971 7.246615 BFGS: 220 21:10:49 -109.260663 7.293080 BFGS: 221 21:10:49 -109.345690 7.305027 BFGS: 222 21:10:49 -109.443020 7.327334 BFGS: 223 21:10:49 -109.525234 7.303329 BFGS: 224 21:10:49 -109.613389 7.271478 BFGS: 225 21:10:49 -109.698346 7.219579 BFGS: 226 21:10:49 -109.784172 7.151372 BFGS: 227 21:10:49 -109.868093 7.065190 BFGS: 228 21:10:49 -109.949428 6.978379 BFGS: 229 21:10:49 -110.027472 6.889048 BFGS: 230 21:10:49 -110.100601 6.788601 BFGS: 231 21:10:49 -110.166588 6.667030 BFGS: 232 21:10:50 -110.223989 6.516190 BFGS: 233 21:10:50 -110.272009 6.329800 BFGS: 234 21:10:50 -110.310440 6.104295 BFGS: 235 21:10:50 -110.339456 5.837240 BFGS: 236 21:10:50 -110.359554 5.529349 BFGS: 237 21:10:50 -110.370142 5.253410 BFGS: 238 21:10:50 -110.374830 5.059265 BFGS: 239 21:10:50 -110.376992 4.918259 BFGS: 240 21:10:50 -110.378127 4.841677 BFGS: 241 21:10:50 -110.379006 4.777417 BFGS: 242 21:10:50 -110.379927 4.793372 BFGS: 243 21:10:50 -110.380819 4.805706 BFGS: 244 21:10:50 -110.381319 4.923609 BFGS: 245 21:10:50 -110.381526 4.948875 BFGS: 246 21:10:50 -110.381615 4.972620 BFGS: 247 21:10:50 -110.381650 4.982007 BFGS: 248 21:10:50 -110.381662 4.990641 BFGS: 249 21:10:50 -110.381664 4.991496 BFGS: 250 21:10:50 -110.381686 4.998100 BFGS: 251 21:10:50 -110.381717 5.003657 BFGS: 252 21:10:50 -110.381825 5.015650 BFGS: 253 21:10:50 -110.382081 5.032811 BFGS: 254 21:10:50 -110.382776 5.061056 BFGS: 255 21:10:50 -110.384567 5.103872 BFGS: 256 21:10:50 -110.389264 5.167826 BFGS: 257 21:10:50 -110.401430 5.254072 BFGS: 258 21:10:50 -110.431559 5.340306 BFGS: 259 21:10:50 -110.482642 5.345427 BFGS: 260 21:10:50 -110.565165 5.260241 BFGS: 261 21:10:50 -110.690728 5.059733 BFGS: 262 21:10:50 -110.878773 4.690268 BFGS: 263 21:10:50 -111.083764 4.246808 BFGS: 264 21:10:50 -111.302767 3.917090 BFGS: 265 21:10:50 -111.534519 3.600175 BFGS: 266 21:10:50 -111.775789 3.286103 BFGS: 267 21:10:50 -112.020891 2.988890 BFGS: 268 21:10:50 -112.263605 2.723911 BFGS: 269 21:10:50 -112.501176 2.505764 BFGS: 270 21:10:50 -112.734956 2.328829 BFGS: 271 21:10:50 -112.965984 2.178610 BFGS: 272 21:10:50 -113.194564 2.088424 BFGS: 273 21:10:50 -113.420734 2.016357 BFGS: 274 21:10:50 -113.644143 1.946691 BFGS: 275 21:10:50 -113.864126 1.878129 BFGS: 276 21:10:50 -114.079820 1.809456 BFGS: 277 21:10:50 -114.290033 1.739786 BFGS: 278 21:10:50 -114.492990 1.668918 BFGS: 279 21:10:50 -114.686277 1.597332 BFGS: 280 21:10:50 -114.867476 1.525396 BFGS: 281 21:10:50 -115.035252 1.452142 BFGS: 282 21:10:50 -115.189721 1.375564 BFGS: 283 21:10:50 -115.331743 1.294217 BFGS: 284 21:10:50 -115.462149 1.207835 BFGS: 285 21:10:50 -115.581462 1.116852 BFGS: 286 21:10:50 -115.689930 1.021868 BFGS: 287 21:10:50 -115.787620 0.923378 BFGS: 288 21:10:50 -115.874503 0.821752 BFGS: 289 21:10:50 -115.950500 0.717210 BFGS: 290 21:10:50 -116.015518 0.609922 BFGS: 291 21:10:50 -116.069459 0.499909 BFGS: 292 21:10:50 -116.112238 0.387213 BFGS: 293 21:10:50 -116.143776 0.271416 BFGS: 294 21:10:50 -116.164030 0.152338 BFGS: 295 21:10:50 -116.172954 0.060617 BFGS: 296 21:10:50 -116.173533 0.042361 BFGS: 297 21:10:50 -116.173643 0.032022 BFGS: 298 21:10:50 -116.173736 0.017068 BFGS: 299 21:10:50 -116.173729 0.022912 BFGS: 300 21:10:50 -116.173748 0.002936 BFGS: 301 21:10:50 -116.173749 0.001296 BFGS: 302 21:10:50 -116.173749 0.000928 BFGS: 303 21:10:50 -116.173749 0.000119 BFGS: 304 21:10:50 -116.173749 0.000015 BFGS: 305 21:10:50 -116.173749 0.000001 BFGS: 306 21:10:50 -116.173749 0.000000 BFGS: 307 21:10:50 -116.173749 0.000000 BFGS: 308 21:10:50 -116.173749 0.000000 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