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_Wagner_2007_SiC__MO_430846853065_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 16:29:43 51.634399 281.1542 BFGS: 1 16:29:43 -5.017855 46.3499 BFGS: 2 16:29:43 -23.459475 45.1263 BFGS: 3 16:29:43 -30.242759 43.2429 BFGS: 4 16:29:43 -34.112918 40.2678 BFGS: 5 16:29:43 -36.944086 37.7652 BFGS: 6 16:29:43 -39.419331 35.7158 BFGS: 7 16:29:43 -41.706345 34.0008 BFGS: 8 16:29:43 -43.868485 32.5218 BFGS: 9 16:29:43 -45.935322 31.2075 BFGS: 10 16:29:43 -47.922418 30.0099 BFGS: 11 16:29:43 -49.838683 28.8968 BFGS: 12 16:29:43 -51.689565 27.8472 BFGS: 13 16:29:43 -53.478595 26.8472 BFGS: 14 16:29:43 -55.208206 25.8874 BFGS: 15 16:29:43 -56.880185 24.9617 BFGS: 16 16:29:43 -58.495943 24.0657 BFGS: 17 16:29:43 -60.056668 23.1964 BFGS: 18 16:29:43 -61.563427 22.3518 BFGS: 19 16:29:43 -63.017217 21.5304 BFGS: 20 16:29:43 -64.419002 20.7310 BFGS: 21 16:29:43 -65.769737 19.9527 BFGS: 22 16:29:43 -67.070374 19.1948 BFGS: 23 16:29:43 -68.321875 18.4568 BFGS: 24 16:29:43 -69.525205 17.7382 BFGS: 25 16:29:43 -70.681342 17.0384 BFGS: 26 16:29:43 -71.791270 16.3571 BFGS: 27 16:29:43 -72.855978 15.6939 BFGS: 28 16:29:43 -73.876461 15.0485 BFGS: 29 16:29:43 -74.853714 14.4204 BFGS: 30 16:29:43 -75.788735 13.8093 BFGS: 31 16:29:43 -76.682516 13.2150 BFGS: 32 16:29:43 -77.536047 12.6370 BFGS: 33 16:29:43 -78.350311 12.0751 BFGS: 34 16:29:43 -79.126286 11.5289 BFGS: 35 16:29:43 -79.864937 10.9980 BFGS: 36 16:29:43 -80.567224 10.4823 BFGS: 37 16:29:43 -81.234091 9.9814 BFGS: 38 16:29:43 -81.866475 9.4949 BFGS: 39 16:29:43 -82.465296 9.0226 BFGS: 40 16:29:43 -83.031464 8.5641 BFGS: 41 16:29:43 -83.565872 8.1193 BFGS: 42 16:29:43 -84.069403 7.6877 BFGS: 43 16:29:43 -84.542923 7.2692 BFGS: 44 16:29:43 -84.987284 6.8634 BFGS: 45 16:29:43 -85.403323 6.4700 BFGS: 46 16:29:43 -85.791862 6.0888 BFGS: 47 16:29:43 -86.153712 5.7195 BFGS: 48 16:29:43 -86.489665 5.3618 BFGS: 49 16:29:43 -86.800503 5.0155 BFGS: 50 16:29:43 -87.086992 4.6803 BFGS: 51 16:29:43 -87.349885 4.3559 BFGS: 52 16:29:43 -87.589924 4.0421 BFGS: 53 16:29:43 -87.807839 3.7385 BFGS: 54 16:29:43 -88.004348 3.4448 BFGS: 55 16:29:43 -88.180161 3.1608 BFGS: 56 16:29:43 -88.335980 2.8860 BFGS: 57 16:29:43 -88.472499 2.6201 BFGS: 58 16:29:43 -88.590412 2.3627 BFGS: 59 16:29:43 -88.690413 2.1131 BFGS: 60 16:29:43 -88.773203 1.8706 BFGS: 61 16:29:43 -88.839502 1.6343 BFGS: 62 16:29:43 -88.890068 1.4026 BFGS: 63 16:29:43 -88.925736 1.1731 BFGS: 64 16:29:43 -88.947530 0.9406 BFGS: 65 16:29:43 -88.957110 0.6902 BFGS: 66 16:29:43 -88.959543 0.5990 BFGS: 67 16:29:43 -88.969976 0.2359 BFGS: 68 16:29:44 -88.979505 0.2309 BFGS: 69 16:29:44 -88.986203 0.5483 BFGS: 70 16:29:44 -88.988904 0.5976 BFGS: 71 16:29:44 -88.991321 0.5501 BFGS: 72 16:29:44 -88.995221 0.4460 BFGS: 73 16:29:44 -89.002969 0.2650 BFGS: 74 16:29:44 -89.010375 0.2922 BFGS: 75 16:29:44 -89.017415 0.2857 BFGS: 76 16:29:44 -89.023066 0.2292 BFGS: 77 16:29:44 -89.026021 0.1139 BFGS: 78 16:29:44 -89.026658 0.1000 BFGS: 79 16:29:44 -89.029152 0.1709 BFGS: 80 16:29:44 -89.041004 0.3046 BFGS: 81 16:29:44 -89.075371 0.6016 BFGS: 82 16:29:44 -89.160303 1.2311 BFGS: 83 16:29:44 -89.302361 1.9419 BFGS: 84 16:29:44 -89.513479 2.6309 BFGS: 85 16:29:44 -89.757289 3.0909 BFGS: 86 16:29:44 -89.981589 3.2537 BFGS: 87 16:29:44 -90.182059 3.2709 BFGS: 88 16:29:44 -90.364224 3.2198 BFGS: 89 16:29:44 -90.533222 3.1345 BFGS: 90 16:29:44 -90.691988 3.0329 BFGS: 91 16:29:44 -90.842757 2.9232 BFGS: 92 16:29:44 -90.986677 2.8098 BFGS: 93 16:29:44 -91.124555 2.6947 BFGS: 94 16:29:44 -91.256738 2.5790 BFGS: 95 16:29:44 -91.383453 2.4634 BFGS: 96 16:29:44 -91.504728 2.3483 BFGS: 97 16:29:44 -91.620571 2.2339 BFGS: 98 16:29:44 -91.730920 2.1207 BFGS: 99 16:29:44 -91.835746 2.0092 BFGS: 100 16:29:44 -91.935022 1.9001 BFGS: 101 16:29:44 -92.028798 1.7943 BFGS: 102 16:29:44 -92.117178 1.6929 BFGS: 103 16:29:44 -92.200377 1.5971 BFGS: 104 16:29:44 -92.278713 1.5085 BFGS: 105 16:29:44 -92.352645 1.4288 BFGS: 106 16:29:44 -92.422759 1.3595 BFGS: 107 16:29:44 -92.489787 1.3022 BFGS: 108 16:29:44 -92.554558 1.2578 BFGS: 109 16:29:44 -92.617958 1.2262 BFGS: 110 16:29:44 -92.680811 1.2059 BFGS: 111 16:29:44 -92.743731 1.1931 BFGS: 112 16:29:44 -92.806723 1.1804 BFGS: 113 16:29:44 -92.869786 1.1690 BFGS: 114 16:29:44 -92.933104 1.1568 BFGS: 115 16:29:44 -92.996606 1.1469 BFGS: 116 16:29:44 -93.060576 1.1355 BFGS: 117 16:29:44 -93.124900 1.1281 BFGS: 118 16:29:44 -93.190073 1.1195 BFGS: 119 16:29:44 -93.256176 1.1209 BFGS: 120 16:29:44 -93.324396 1.2282 BFGS: 121 16:29:44 -93.395550 1.3877 BFGS: 122 16:29:44 -93.471578 1.5854 BFGS: 123 16:29:44 -93.553982 1.8025 BFGS: 124 16:29:44 -93.644262 2.0393 BFGS: 125 16:29:44 -93.743110 2.2695 BFGS: 126 16:29:44 -93.850025 2.4744 BFGS: 127 16:29:44 -93.963373 2.6361 BFGS: 128 16:29:44 -94.080729 2.7494 BFGS: 129 16:29:44 -94.199479 2.8167 BFGS: 130 16:29:44 -94.317150 2.8422 BFGS: 131 16:29:44 -94.432762 2.8305 BFGS: 132 16:29:44 -94.546097 2.8189 BFGS: 133 16:29:44 -94.656610 2.7776 BFGS: 134 16:29:44 -94.765229 2.7757 BFGS: 135 16:29:44 -94.871796 2.7467 BFGS: 136 16:29:44 -94.977614 2.7589 BFGS: 137 16:29:44 -95.083155 2.7734 BFGS: 138 16:29:44 -95.189435 2.8075 BFGS: 139 16:29:44 -95.297439 2.8552 BFGS: 140 16:29:44 -95.407801 2.9114 BFGS: 141 16:29:44 -95.520706 2.9694 BFGS: 142 16:29:44 -95.636147 3.0276 BFGS: 143 16:29:44 -95.754138 3.0851 BFGS: 144 16:29:44 -95.874702 3.1413 BFGS: 145 16:29:44 -95.997864 3.1961 BFGS: 146 16:29:44 -96.123647 3.2494 BFGS: 147 16:29:44 -96.252076 3.3010 BFGS: 148 16:29:44 -96.383174 3.3511 BFGS: 149 16:29:44 -96.516962 3.3995 BFGS: 150 16:29:44 -96.653461 3.4464 BFGS: 151 16:29:44 -96.792687 3.4919 BFGS: 152 16:29:44 -96.934658 3.5359 BFGS: 153 16:29:44 -97.079388 3.5786 BFGS: 154 16:29:44 -97.226891 3.6201 BFGS: 155 16:29:44 -97.377178 3.6604 BFGS: 156 16:29:44 -97.530261 3.6997 BFGS: 157 16:29:44 -97.686148 3.7380 BFGS: 158 16:29:44 -97.844848 3.7754 BFGS: 159 16:29:44 -98.006367 3.8121 BFGS: 160 16:29:44 -98.170712 3.8482 BFGS: 161 16:29:44 -98.337886 3.8836 BFGS: 162 16:29:44 -98.507895 3.9186 BFGS: 163 16:29:44 -98.680739 3.9532 BFGS: 164 16:29:44 -98.856421 3.9875 BFGS: 165 16:29:44 -99.034939 4.0216 BFGS: 166 16:29:44 -99.216292 4.0556 BFGS: 167 16:29:44 -99.400476 4.0896 BFGS: 168 16:29:44 -99.587485 4.1237 BFGS: 169 16:29:44 -99.777312 4.1578 BFGS: 170 16:29:44 -99.969946 4.1922 BFGS: 171 16:29:44 -100.165373 4.2269 BFGS: 172 16:29:44 -100.363576 4.2619 BFGS: 173 16:29:44 -100.564533 4.2974 BFGS: 174 16:29:44 -100.768220 4.3332 BFGS: 175 16:29:44 -100.974603 4.3696 BFGS: 176 16:29:44 -101.183646 4.4064 BFGS: 177 16:29:44 -101.395304 4.4438 BFGS: 178 16:29:44 -101.609525 4.4817 BFGS: 179 16:29:44 -101.826246 4.5201 BFGS: 180 16:29:44 -102.045395 4.5590 BFGS: 181 16:29:44 -102.266888 4.5983 BFGS: 182 16:29:44 -102.490628 4.6378 BFGS: 183 16:29:44 -102.716502 4.6776 BFGS: 184 16:29:44 -102.944382 4.7174 BFGS: 185 16:29:44 -103.174121 4.7570 BFGS: 186 16:29:44 -103.405551 4.7961 BFGS: 187 16:29:44 -103.638490 4.8343 BFGS: 188 16:29:44 -103.872797 4.8710 BFGS: 189 16:29:44 -104.107866 4.9078 BFGS: 190 16:29:44 -104.343545 4.9443 BFGS: 191 16:29:44 -104.579495 4.9806 BFGS: 192 16:29:44 -104.815463 5.0162 BFGS: 193 16:29:44 -105.051079 5.0508 BFGS: 194 16:29:44 -105.285989 5.0840 BFGS: 195 16:29:44 -105.519757 5.1151 BFGS: 196 16:29:44 -105.751926 5.1437 BFGS: 197 16:29:44 -105.981970 5.1690 BFGS: 198 16:29:44 -106.209319 5.1902 BFGS: 199 16:29:44 -106.433332 5.2065 BFGS: 200 16:29:44 -106.653311 5.2169 BFGS: 201 16:29:44 -106.868486 5.2201 BFGS: 202 16:29:44 -107.078016 5.2149 BFGS: 203 16:29:44 -107.280984 5.1997 BFGS: 204 16:29:44 -107.476403 5.1727 BFGS: 205 16:29:44 -107.663216 5.1317 BFGS: 206 16:29:44 -107.840316 5.0742 BFGS: 207 16:29:44 -108.006573 4.9968 BFGS: 208 16:29:44 -108.160902 4.8952 BFGS: 209 16:29:44 -108.302387 4.7638 BFGS: 210 16:29:44 -108.430555 4.5944 BFGS: 211 16:29:44 -108.545985 4.3745 BFGS: 212 16:29:44 -108.651801 4.0822 BFGS: 213 16:29:44 -108.757859 3.6728 BFGS: 214 16:29:44 -108.894612 3.2836 BFGS: 215 16:29:44 -109.089880 3.4348 BFGS: 216 16:29:44 -109.253523 3.2716 BFGS: 217 16:29:44 -109.382623 3.0420 BFGS: 218 16:29:44 -109.495161 2.7983 BFGS: 219 16:29:44 -109.596330 2.5491 BFGS: 220 16:29:44 -109.687574 2.3015 BFGS: 221 16:29:44 -109.769788 2.0556 BFGS: 222 16:29:44 -109.843237 1.8136 BFGS: 223 16:29:44 -109.908173 1.5749 BFGS: 224 16:29:44 -109.964686 1.3403 BFGS: 225 16:29:44 -110.012866 1.1092 BFGS: 226 16:29:44 -110.052747 0.8818 BFGS: 227 16:29:44 -110.084347 0.6577 BFGS: 228 16:29:44 -110.107640 0.4362 BFGS: 229 16:29:44 -110.122557 0.2771 BFGS: 230 16:29:44 -110.128947 0.2066 BFGS: 231 16:29:44 -110.129606 0.1962 BFGS: 232 16:29:44 -110.131605 0.1759 BFGS: 233 16:29:44 -110.134803 0.1576 BFGS: 234 16:29:44 -110.139352 0.1366 BFGS: 235 16:29:44 -110.142733 0.0953 BFGS: 236 16:29:44 -110.143994 0.0421 BFGS: 237 16:29:44 -110.144204 0.0157 BFGS: 238 16:29:44 -110.144229 0.0071 BFGS: 239 16:29:44 -110.144233 0.0032 BFGS: 240 16:29:44 -110.144234 0.0011 BFGS: 241 16:29:45 -110.144234 0.0004 BFGS: 242 16:29:45 -110.144234 0.0002 BFGS: 243 16:29:45 -110.144234 0.0000 BFGS: 244 16:29:45 -110.144234 0.0000 BFGS: 245 16:29:45 -110.144234 0.0000 BFGS: 246 16:29:45 -110.144234 0.0000 BFGS: 247 16:29:45 -110.144234 0.0000 BFGS: 248 16:29:45 -110.144234 0.0000 Minimization converged after 248 steps. Maximum force component: 2.065581983234921e-09 eV/Angstrom Maximum stress component: 4.1793372843244243e-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 0.16666667] [0.75 0.75 0.16666667] [0.75 0.25 0.83333333] [0.25 0.75 0.83333333] [0.75 0.75 0.83333333] [0.25 0.25 0.83333333] [0.25 0.75 0.16666667] [0.75 0.25 0.16666667] [1. 0.75 0.66666667] [1. 0.25 0.66666667] [1. 0.75 0.33333333] [1. 0.25 0.33333333] [0.5 0.25 0.66666667] [0.5 0.75 0.66666667] [0.5 0.25 0.33333333] [0.5 0.75 0.33333333]] cellpar = Cell([[5.6211067849043905, 3.691494947691802e-36, 0.0], [7.891943392938706e-36, 3.451948670662355, 0.0], [0.0, 0.0, 4.86802127301505]]) forces = [[ 2.49025824e-65 1.08924294e-29 2.06558198e-09] [ 1.66285177e-29 1.36155368e-29 2.06558198e-09] [ 8.86854277e-30 1.08924294e-29 -2.06558198e-09] [ 3.10398997e-29 2.72310735e-30 -2.06558198e-09] [ 3.54741711e-29 -1.08924294e-29 -2.06558198e-09] [-8.86854277e-30 8.16932206e-30 -2.06558198e-09] [-4.43427139e-30 -1.08924294e-29 2.06558198e-09] [-6.09712316e-30 -2.72310735e-30 2.06558198e-09] [ 6.24257961e-46 2.73051431e-10 -7.88369758e-10] [-6.24257961e-46 -2.73051431e-10 -7.88369758e-10] [ 6.24257961e-46 2.73051431e-10 7.88369758e-10] [-6.24257961e-46 -2.73051431e-10 7.88369758e-10] [ 6.24257961e-46 2.73051431e-10 -7.88369758e-10] [-6.24257961e-46 -2.73051431e-10 -7.88369758e-10] [ 6.24257961e-46 2.73051431e-10 7.88369758e-10] [-6.24257961e-46 -2.73051431e-10 7.88369758e-10]] stress = [ 3.15200912e-10 -4.17933728e-10 1.76040340e-10 0.00000000e+00 0.00000000e+00 -1.08096095e-45] energy per atom = -6.884014606218111 =============================================== ==== 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 16:29:49 130.120323 172.4252 BFGS: 1 16:29:49 82.548349 79.1557 BFGS: 2 16:29:49 53.417734 64.0363 BFGS: 3 16:29:49 29.321585 53.6057 BFGS: 4 16:29:50 10.771161 45.2620 BFGS: 5 16:29:50 -2.222851 40.9294 BFGS: 6 16:29:50 -17.732124 32.6206 BFGS: 7 16:29:50 -27.384936 28.1623 BFGS: 8 16:29:50 -35.333569 24.4486 BFGS: 9 16:29:50 -41.312619 21.6243 BFGS: 10 16:29:50 -46.000173 19.3890 BFGS: 11 16:29:50 -49.810475 17.5546 BFGS: 12 16:29:50 -52.991657 16.0075 BFGS: 13 16:29:50 -55.701667 14.6749 BFGS: 14 16:29:50 -58.046274 13.5078 BFGS: 15 16:29:50 -60.099351 12.4722 BFGS: 16 16:29:50 -61.914345 11.5728 BFGS: 17 16:29:50 -63.531085 10.8989 BFGS: 18 16:29:50 -64.980024 10.2734 BFGS: 19 16:29:50 -66.284957 9.6898 BFGS: 20 16:29:50 -67.464843 9.1431 BFGS: 21 16:29:50 -68.536178 8.6536 BFGS: 22 16:29:50 -69.518416 8.2564 BFGS: 23 16:29:50 -70.434929 7.9623 BFGS: 24 16:29:50 -71.315754 7.7739 BFGS: 25 16:29:50 -72.196046 7.6593 BFGS: 26 16:29:50 -73.039773 7.5753 BFGS: 27 16:29:50 -73.848972 7.4988 BFGS: 28 16:29:50 -74.651382 7.3246 BFGS: 29 16:29:50 -75.440614 7.0291 BFGS: 30 16:29:50 -76.202833 6.5893 BFGS: 31 16:29:50 -76.919793 5.9994 BFGS: 32 16:29:50 -77.571735 5.2840 BFGS: 33 16:29:50 -78.143059 4.7469 BFGS: 34 16:29:50 -78.627579 4.2390 BFGS: 35 16:29:50 -79.029053 3.7593 BFGS: 36 16:29:50 -79.357578 3.3206 BFGS: 37 16:29:50 -79.625413 2.9272 BFGS: 38 16:29:50 -79.844264 2.5779 BFGS: 39 16:29:50 -80.024116 2.2687 BFGS: 40 16:29:50 -80.173007 1.9947 BFGS: 41 16:29:50 -80.297240 1.7511 BFGS: 42 16:29:50 -80.401714 1.5334 BFGS: 43 16:29:50 -80.490259 1.3378 BFGS: 44 16:29:50 -80.565905 1.1613 BFGS: 45 16:29:50 -80.631095 1.0013 BFGS: 46 16:29:50 -80.687835 0.8557 BFGS: 47 16:29:50 -80.737800 0.8225 BFGS: 48 16:29:50 -80.782403 0.8205 BFGS: 49 16:29:50 -80.822837 0.8215 BFGS: 50 16:29:50 -80.860100 0.8244 BFGS: 51 16:29:50 -80.895016 0.8685 BFGS: 52 16:29:50 -80.928252 0.9167 BFGS: 53 16:29:50 -80.960338 0.9584 BFGS: 54 16:29:50 -80.991695 0.9939 BFGS: 55 16:29:50 -81.022660 1.0236 BFGS: 56 16:29:50 -81.053493 1.0479 BFGS: 57 16:29:50 -81.084387 1.0669 BFGS: 58 16:29:50 -81.115480 1.0810 BFGS: 59 16:29:50 -81.146868 1.0902 BFGS: 60 16:29:50 -81.178612 1.0948 BFGS: 61 16:29:50 -81.210743 1.0948 BFGS: 62 16:29:50 -81.243266 1.0903 BFGS: 63 16:29:50 -81.276159 1.0813 BFGS: 64 16:29:50 -81.309375 1.0680 BFGS: 65 16:29:50 -81.342837 1.0502 BFGS: 66 16:29:50 -81.376437 1.0281 BFGS: 67 16:29:50 -81.410036 1.0018 BFGS: 68 16:29:50 -81.443469 0.9716 BFGS: 69 16:29:50 -81.476551 0.9378 BFGS: 70 16:29:50 -81.509097 0.9013 BFGS: 71 16:29:50 -81.540937 0.9080 BFGS: 72 16:29:50 -81.571943 0.9336 BFGS: 73 16:29:50 -81.602045 0.9637 BFGS: 74 16:29:50 -81.631242 0.9971 BFGS: 75 16:29:50 -81.659594 1.0320 BFGS: 76 16:29:50 -81.687215 1.0666 BFGS: 77 16:29:50 -81.714267 1.0991 BFGS: 78 16:29:50 -81.740982 1.1278 BFGS: 79 16:29:50 -81.767688 1.1514 BFGS: 80 16:29:50 -81.794809 1.1688 BFGS: 81 16:29:50 -81.822857 1.1792 BFGS: 82 16:29:50 -81.851317 1.1822 BFGS: 83 16:29:50 -81.880093 1.1783 BFGS: 84 16:29:50 -81.909418 1.1689 BFGS: 85 16:29:50 -81.939508 1.1554 BFGS: 86 16:29:50 -81.970557 1.1391 BFGS: 87 16:29:50 -82.002717 1.1212 BFGS: 88 16:29:50 -82.036095 1.1025 BFGS: 89 16:29:50 -82.070748 1.0836 BFGS: 90 16:29:50 -82.106690 1.0650 BFGS: 91 16:29:50 -82.143902 1.0468 BFGS: 92 16:29:50 -82.182343 1.0294 BFGS: 93 16:29:50 -82.221954 1.0128 BFGS: 94 16:29:50 -82.262663 0.9972 BFGS: 95 16:29:50 -82.304392 0.9827 BFGS: 96 16:29:50 -82.347056 0.9765 BFGS: 97 16:29:50 -82.390563 1.0342 BFGS: 98 16:29:50 -82.434816 1.0948 BFGS: 99 16:29:50 -82.479709 1.1768 BFGS: 100 16:29:50 -82.525122 1.2824 BFGS: 101 16:29:50 -82.570907 1.3906 BFGS: 102 16:29:50 -82.616900 1.5021 BFGS: 103 16:29:50 -82.662843 1.6182 BFGS: 104 16:29:50 -82.708934 1.7385 BFGS: 105 16:29:50 -82.755483 1.8626 BFGS: 106 16:29:50 -82.802916 1.9900 BFGS: 107 16:29:50 -82.851778 2.1202 BFGS: 108 16:29:50 -82.902735 2.2526 BFGS: 109 16:29:50 -82.956558 2.3864 BFGS: 110 16:29:50 -83.014115 2.5209 BFGS: 111 16:29:50 -83.076334 2.6553 BFGS: 112 16:29:50 -83.144178 2.7885 BFGS: 113 16:29:50 -83.218601 2.9197 BFGS: 114 16:29:50 -83.300530 3.0477 BFGS: 115 16:29:50 -83.390836 3.1718 BFGS: 116 16:29:50 -83.490330 3.2911 BFGS: 117 16:29:50 -83.599754 3.4049 BFGS: 118 16:29:50 -83.719787 3.5126 BFGS: 119 16:29:50 -83.851040 3.6137 BFGS: 120 16:29:50 -83.994066 3.7081 BFGS: 121 16:29:50 -84.149359 3.7955 BFGS: 122 16:29:50 -84.317356 3.8759 BFGS: 123 16:29:50 -84.498442 3.9494 BFGS: 124 16:29:50 -84.692949 4.0161 BFGS: 125 16:29:50 -84.901159 4.0764 BFGS: 126 16:29:50 -85.123302 4.1304 BFGS: 127 16:29:51 -85.359556 4.1787 BFGS: 128 16:29:51 -85.610049 4.2215 BFGS: 129 16:29:51 -85.874854 4.2594 BFGS: 130 16:29:51 -86.153985 4.2926 BFGS: 131 16:29:51 -86.447403 4.3217 BFGS: 132 16:29:51 -86.755004 4.3470 BFGS: 133 16:29:51 -87.076620 4.3691 BFGS: 134 16:29:51 -87.412016 4.3881 BFGS: 135 16:29:51 -87.760885 4.4046 BFGS: 136 16:29:51 -88.122841 4.4189 BFGS: 137 16:29:51 -88.497418 4.4314 BFGS: 138 16:29:51 -88.884058 4.4423 BFGS: 139 16:29:51 -89.282105 4.4521 BFGS: 140 16:29:51 -89.690789 4.4611 BFGS: 141 16:29:51 -90.109212 4.4696 BFGS: 142 16:29:51 -90.536328 4.4780 BFGS: 143 16:29:51 -90.970914 4.4868 BFGS: 144 16:29:51 -91.411537 4.4965 BFGS: 145 16:29:51 -91.856513 4.5077 BFGS: 146 16:29:51 -92.303862 4.5210 BFGS: 147 16:29:51 -92.751253 4.5375 BFGS: 148 16:29:51 -93.195936 4.5581 BFGS: 149 16:29:51 -93.635165 4.5834 BFGS: 150 16:29:51 -94.066250 4.6129 BFGS: 151 16:29:51 -94.486100 4.6457 BFGS: 152 16:29:51 -94.891228 4.6812 BFGS: 153 16:29:51 -95.277799 4.7183 BFGS: 154 16:29:51 -95.641732 4.7556 BFGS: 155 16:29:51 -95.978889 4.7907 BFGS: 156 16:29:51 -96.285406 4.8200 BFGS: 157 16:29:51 -96.558288 4.8379 BFGS: 158 16:29:51 -96.796503 4.8350 BFGS: 159 16:29:51 -97.003119 4.7957 BFGS: 160 16:29:51 -97.184815 4.6972 BFGS: 161 16:29:51 -97.316132 4.5664 BFGS: 162 16:29:51 -97.424986 4.4203 BFGS: 163 16:29:51 -97.525920 4.2607 BFGS: 164 16:29:51 -97.624444 4.0870 BFGS: 165 16:29:51 -97.722525 3.8976 BFGS: 166 16:29:51 -97.820785 3.6902 BFGS: 167 16:29:51 -97.919292 3.4616 BFGS: 168 16:29:51 -98.017873 3.2076 BFGS: 169 16:29:51 -98.116276 2.9226 BFGS: 170 16:29:51 -98.214296 2.8921 BFGS: 171 16:29:51 -98.311967 2.8696 BFGS: 172 16:29:51 -98.410040 2.8460 BFGS: 173 16:29:51 -98.511763 2.8196 BFGS: 174 16:29:51 -98.633895 2.7777 BFGS: 175 16:29:51 -98.745913 2.7126 BFGS: 176 16:29:51 -98.871418 2.6347 BFGS: 177 16:29:51 -98.978660 2.5685 BFGS: 178 16:29:51 -99.078975 2.5097 BFGS: 179 16:29:51 -99.177482 2.4558 BFGS: 180 16:29:51 -99.276246 2.4059 BFGS: 181 16:29:51 -99.376220 2.3593 BFGS: 182 16:29:51 -99.477868 2.3697 BFGS: 183 16:29:51 -99.581420 2.4441 BFGS: 184 16:29:51 -99.686992 2.5168 BFGS: 185 16:29:51 -99.794644 2.5883 BFGS: 186 16:29:51 -99.904410 2.6593 BFGS: 187 16:29:51 -100.016316 2.7302 BFGS: 188 16:29:51 -100.130380 2.8016 BFGS: 189 16:29:51 -100.246623 2.8739 BFGS: 190 16:29:51 -100.364012 2.9470 BFGS: 191 16:29:51 -100.481476 3.0204 BFGS: 192 16:29:51 -100.599181 3.0945 BFGS: 193 16:29:51 -100.717271 3.1695 BFGS: 194 16:29:51 -100.835873 3.2456 BFGS: 195 16:29:51 -100.955097 3.3229 BFGS: 196 16:29:51 -101.075040 3.4015 BFGS: 197 16:29:51 -101.195789 3.4814 BFGS: 198 16:29:51 -101.317424 3.5625 BFGS: 199 16:29:51 -101.440019 3.6446 BFGS: 200 16:29:51 -101.563643 3.7274 BFGS: 201 16:29:51 -101.688364 3.8106 BFGS: 202 16:29:51 -101.814256 3.8936 BFGS: 203 16:29:51 -101.941396 3.9757 BFGS: 204 16:29:51 -102.069877 4.0560 BFGS: 205 16:29:51 -102.199816 4.1333 BFGS: 206 16:29:51 -102.331366 4.2064 BFGS: 207 16:29:51 -102.464735 4.2734 BFGS: 208 16:29:51 -102.600214 4.3322 BFGS: 209 16:29:51 -102.738206 4.3801 BFGS: 210 16:29:51 -102.879281 4.4139 BFGS: 211 16:29:51 -103.024227 4.4294 BFGS: 212 16:29:51 -103.174140 4.4218 BFGS: 213 16:29:51 -103.330520 4.3849 BFGS: 214 16:29:51 -103.495416 4.3114 BFGS: 215 16:29:51 -103.671627 4.1922 BFGS: 216 16:29:51 -103.863011 4.0157 BFGS: 217 16:29:51 -104.075040 3.7673 BFGS: 218 16:29:51 -104.315889 3.4268 BFGS: 219 16:29:51 -104.598910 2.9633 BFGS: 220 16:29:51 -104.949434 2.4696 BFGS: 221 16:29:51 -105.427268 2.4117 BFGS: 222 16:29:51 -105.626056 2.3027 BFGS: 223 16:29:51 -105.771590 2.1734 BFGS: 224 16:29:51 -105.889698 2.0363 BFGS: 225 16:29:51 -105.988829 1.8953 BFGS: 226 16:29:51 -106.072841 1.8834 BFGS: 227 16:29:51 -106.144026 2.0507 BFGS: 228 16:29:51 -106.204310 2.2295 BFGS: 229 16:29:51 -106.255712 2.4205 BFGS: 230 16:29:51 -106.300251 2.6220 BFGS: 231 16:29:51 -106.339523 2.8301 BFGS: 232 16:29:51 -106.374499 3.0396 BFGS: 233 16:29:51 -106.405732 3.2458 BFGS: 234 16:29:51 -106.433597 3.4449 BFGS: 235 16:29:51 -106.458388 3.6343 BFGS: 236 16:29:51 -106.480356 3.8122 BFGS: 237 16:29:51 -106.499724 3.9771 BFGS: 238 16:29:51 -106.516716 4.1276 BFGS: 239 16:29:51 -106.531626 4.2618 BFGS: 240 16:29:51 -106.544961 4.3765 BFGS: 241 16:29:51 -106.557772 4.4660 BFGS: 242 16:29:51 -106.572233 4.5212 BFGS: 243 16:29:51 -106.592003 4.5301 BFGS: 244 16:29:51 -106.621530 4.4805 BFGS: 245 16:29:51 -106.665152 4.3600 BFGS: 246 16:29:51 -106.726530 4.4163 BFGS: 247 16:29:51 -106.796215 4.4112 BFGS: 248 16:29:51 -106.861204 4.3527 BFGS: 249 16:29:51 -106.920616 4.2615 BFGS: 250 16:29:51 -106.973163 4.1426 BFGS: 251 16:29:51 -107.016819 3.9901 BFGS: 252 16:29:51 -107.045032 3.8038 BFGS: 253 16:29:51 -107.055875 3.7086 BFGS: 254 16:29:51 -107.067656 3.5472 BFGS: 255 16:29:51 -107.071280 3.5109 BFGS: 256 16:29:51 -107.073319 3.4913 BFGS: 257 16:29:51 -107.073659 3.5035 BFGS: 258 16:29:51 -107.074732 3.5585 BFGS: 259 16:29:51 -107.075370 3.5824 BFGS: 260 16:29:51 -107.077565 3.6358 BFGS: 261 16:29:51 -107.081266 3.6844 BFGS: 262 16:29:51 -107.091172 3.7525 BFGS: 263 16:29:51 -107.108087 3.8052 BFGS: 264 16:29:51 -107.134936 3.8437 BFGS: 265 16:29:51 -107.173156 3.8695 BFGS: 266 16:29:51 -107.223161 3.8841 BFGS: 267 16:29:51 -107.284821 3.8884 BFGS: 268 16:29:51 -107.357756 3.8831 BFGS: 269 16:29:51 -107.441486 3.8684 BFGS: 270 16:29:51 -107.535489 3.8443 BFGS: 271 16:29:51 -107.639223 3.8105 BFGS: 272 16:29:51 -107.752112 3.7668 BFGS: 273 16:29:51 -107.873525 3.7124 BFGS: 274 16:29:51 -108.002749 3.6469 BFGS: 275 16:29:51 -108.138974 3.5695 BFGS: 276 16:29:51 -108.281273 3.4794 BFGS: 277 16:29:51 -108.428606 3.3760 BFGS: 278 16:29:51 -108.579822 3.3142 BFGS: 279 16:29:51 -108.733683 3.2492 BFGS: 280 16:29:52 -108.888882 3.1635 BFGS: 281 16:29:52 -109.044066 3.0553 BFGS: 282 16:29:52 -109.197853 2.9227 BFGS: 283 16:29:52 -109.348825 2.7633 BFGS: 284 16:29:52 -109.495516 2.5738 BFGS: 285 16:29:52 -109.636341 2.3497 BFGS: 286 16:29:52 -109.769476 2.0842 BFGS: 287 16:29:52 -109.892593 1.7657 BFGS: 288 16:29:52 -110.002205 1.3719 BFGS: 289 16:29:52 -110.085386 0.8944 BFGS: 290 16:29:52 -110.127423 0.3694 BFGS: 291 16:29:52 -110.135077 0.1945 BFGS: 292 16:29:52 -110.139923 0.1781 BFGS: 293 16:29:52 -110.142674 0.1475 BFGS: 294 16:29:52 -110.143714 0.0921 BFGS: 295 16:29:52 -110.144054 0.0527 BFGS: 296 16:29:52 -110.144215 0.0147 BFGS: 297 16:29:52 -110.144232 0.0050 BFGS: 298 16:29:52 -110.144234 0.0006 BFGS: 299 16:29:52 -110.144234 0.0001 BFGS: 300 16:29:52 -110.144234 0.0000 BFGS: 301 16:29:52 -110.144234 0.0000 BFGS: 302 16:29:52 -110.144234 0.0000 BFGS: 303 16:29:52 -110.144234 0.0000 Minimization converged after 303 steps. Maximum force component: 1.2880898736522542e-08 eV/Angstrom Maximum stress component: 5.930756897747282e-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 1.66666667e-01] [7.50000000e-01 7.50000000e-01 1.66666667e-01] [7.50000000e-01 2.50000000e-01 8.33333333e-01] [2.50000000e-01 7.50000000e-01 8.33333333e-01] [7.50000000e-01 7.50000000e-01 8.33333333e-01] [2.50000000e-01 2.50000000e-01 8.33333333e-01] [2.50000000e-01 7.50000000e-01 1.66666667e-01] [7.50000000e-01 2.50000000e-01 1.66666667e-01] [9.03851199e-17 2.50000000e-01 6.66666667e-01] [9.03851199e-17 7.50000000e-01 6.66666667e-01] [9.03851199e-17 2.50000000e-01 3.33333333e-01] [9.03851199e-17 7.50000000e-01 3.33333333e-01] [5.00000000e-01 7.50000000e-01 6.66666667e-01] [5.00000000e-01 2.50000000e-01 6.66666667e-01] [5.00000000e-01 7.50000000e-01 3.33333333e-01] [5.00000000e-01 2.50000000e-01 3.33333333e-01]] cellpar = Cell([[5.6211067855839305, 1.3139991651552792e-36, 0.0], [5.058429725160268e-36, 3.45194867073735, 0.0], [0.0, 0.0, 4.868021272734884]]) forces = [[ 8.86854277e-30 -2.72310735e-30 -1.28808987e-08] [ 2.21713569e-30 5.44621471e-30 -1.28808987e-08] [-1.10856785e-29 -2.72310735e-30 1.28808987e-08] [ 1.33028142e-29 2.72310735e-30 1.28808987e-08] [-2.77141962e-29 8.16932206e-30 1.28808987e-08] [ 1.33028142e-29 -3.81235029e-29 1.28808987e-08] [-8.86854277e-30 -2.99541809e-29 -1.28808987e-08] [-3.32570354e-30 2.72310735e-30 -1.28808987e-08] [ 1.57623168e-45 1.07564425e-09 -8.07200767e-09] [-1.57623168e-45 -1.07564425e-09 -8.07200767e-09] [ 1.57623168e-45 1.07564425e-09 8.07200767e-09] [-1.57623168e-45 -1.07564425e-09 8.07200767e-09] [ 1.57623168e-45 1.07564425e-09 -8.07200767e-09] [-1.57623168e-45 -1.07564425e-09 -8.07200767e-09] [ 1.57623168e-45 1.07564425e-09 8.07200767e-09] [-1.57623168e-45 -1.07564425e-09 8.07200767e-09]] stress = [ 5.29687489e-10 -3.72826755e-10 5.93075690e-10 0.00000000e+00 0.00000000e+00 -6.35234818e-34] energy per atom = -6.884014606218112 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC16_65_mn, while relaxed is A_hP2_191_d. Skipping parameter set 0. Prototype label changed during relaxation: test template prototype is A_oC16_65_mn, while relaxed is A_hP2_191_d. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.