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_Wagner_2007_SiC__SM_264944083668_000 ==== 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 51.634399 281.1542 BFGS: 1 16:29:53 -5.017855 46.3499 BFGS: 2 16:29:53 -23.459475 45.1263 BFGS: 3 16:29:54 -30.242759 43.2429 BFGS: 4 16:29:54 -34.112919 40.2678 BFGS: 5 16:29:54 -36.944087 37.7652 BFGS: 6 16:29:54 -39.419331 35.7158 BFGS: 7 16:29:54 -41.706346 34.0008 BFGS: 8 16:29:54 -43.868485 32.5218 BFGS: 9 16:29:54 -45.935323 31.2075 BFGS: 10 16:29:54 -47.922418 30.0099 BFGS: 11 16:29:54 -49.838684 28.8968 BFGS: 12 16:29:54 -51.689565 27.8472 BFGS: 13 16:29:54 -53.478596 26.8472 BFGS: 14 16:29:54 -55.208206 25.8874 BFGS: 15 16:29:54 -56.880185 24.9617 BFGS: 16 16:29:54 -58.495943 24.0657 BFGS: 17 16:29:54 -60.056669 23.1964 BFGS: 18 16:29:54 -61.563428 22.3518 BFGS: 19 16:29:54 -63.017217 21.5304 BFGS: 20 16:29:54 -64.419002 20.7310 BFGS: 21 16:29:54 -65.769737 19.9527 BFGS: 22 16:29:54 -67.070374 19.1948 BFGS: 23 16:29:54 -68.321875 18.4568 BFGS: 24 16:29:54 -69.525205 17.7382 BFGS: 25 16:29:54 -70.681342 17.0384 BFGS: 26 16:29:54 -71.791270 16.3571 BFGS: 27 16:29:54 -72.855978 15.6939 BFGS: 28 16:29:54 -73.876461 15.0485 BFGS: 29 16:29:54 -74.853715 14.4204 BFGS: 30 16:29:54 -75.788735 13.8093 BFGS: 31 16:29:54 -76.682516 13.2150 BFGS: 32 16:29:54 -77.536047 12.6370 BFGS: 33 16:29:54 -78.350311 12.0751 BFGS: 34 16:29:54 -79.126286 11.5289 BFGS: 35 16:29:54 -79.864937 10.9980 BFGS: 36 16:29:54 -80.567224 10.4823 BFGS: 37 16:29:54 -81.234091 9.9814 BFGS: 38 16:29:54 -81.866475 9.4949 BFGS: 39 16:29:54 -82.465296 9.0226 BFGS: 40 16:29:54 -83.031464 8.5641 BFGS: 41 16:29:54 -83.565872 8.1193 BFGS: 42 16:29:54 -84.069403 7.6877 BFGS: 43 16:29:54 -84.542923 7.2692 BFGS: 44 16:29:54 -84.987284 6.8634 BFGS: 45 16:29:54 -85.403323 6.4700 BFGS: 46 16:29:54 -85.791862 6.0888 BFGS: 47 16:29:54 -86.153712 5.7195 BFGS: 48 16:29:54 -86.489665 5.3618 BFGS: 49 16:29:54 -86.800503 5.0155 BFGS: 50 16:29:54 -87.086992 4.6803 BFGS: 51 16:29:54 -87.349885 4.3559 BFGS: 52 16:29:54 -87.589924 4.0421 BFGS: 53 16:29:54 -87.807839 3.7385 BFGS: 54 16:29:54 -88.004348 3.4448 BFGS: 55 16:29:54 -88.180161 3.1608 BFGS: 56 16:29:54 -88.335980 2.8860 BFGS: 57 16:29:54 -88.472499 2.6201 BFGS: 58 16:29:54 -88.590412 2.3627 BFGS: 59 16:29:54 -88.690413 2.1131 BFGS: 60 16:29:54 -88.773203 1.8706 BFGS: 61 16:29:54 -88.839502 1.6343 BFGS: 62 16:29:54 -88.890068 1.4026 BFGS: 63 16:29:54 -88.925736 1.1731 BFGS: 64 16:29:54 -88.947530 0.9406 BFGS: 65 16:29:54 -88.957110 0.6902 BFGS: 66 16:29:54 -88.959543 0.5990 BFGS: 67 16:29:54 -88.969976 0.2359 BFGS: 68 16:29:54 -88.979505 0.2309 BFGS: 69 16:29:54 -88.986203 0.5483 BFGS: 70 16:29:54 -88.988904 0.5976 BFGS: 71 16:29:54 -88.991321 0.5501 BFGS: 72 16:29:54 -88.995221 0.4460 BFGS: 73 16:29:54 -89.002969 0.2650 BFGS: 74 16:29:54 -89.010375 0.2922 BFGS: 75 16:29:54 -89.017415 0.2857 BFGS: 76 16:29:54 -89.023066 0.2292 BFGS: 77 16:29:54 -89.026021 0.1139 BFGS: 78 16:29:54 -89.026658 0.1000 BFGS: 79 16:29:54 -89.029152 0.1709 BFGS: 80 16:29:54 -89.041003 0.3046 BFGS: 81 16:29:54 -89.075370 0.6016 BFGS: 82 16:29:54 -89.160304 1.2311 BFGS: 83 16:29:54 -89.302361 1.9419 BFGS: 84 16:29:54 -89.513478 2.6309 BFGS: 85 16:29:54 -89.757288 3.0909 BFGS: 86 16:29:54 -89.981587 3.2537 BFGS: 87 16:29:54 -90.182057 3.2709 BFGS: 88 16:29:54 -90.364221 3.2198 BFGS: 89 16:29:54 -90.533219 3.1345 BFGS: 90 16:29:54 -90.691986 3.0330 BFGS: 91 16:29:54 -90.842754 2.9232 BFGS: 92 16:29:54 -90.986674 2.8098 BFGS: 93 16:29:54 -91.124553 2.6947 BFGS: 94 16:29:54 -91.256736 2.5790 BFGS: 95 16:29:54 -91.383451 2.4634 BFGS: 96 16:29:54 -91.504726 2.3483 BFGS: 97 16:29:54 -91.620569 2.2339 BFGS: 98 16:29:54 -91.730918 2.1207 BFGS: 99 16:29:54 -91.835744 2.0092 BFGS: 100 16:29:54 -91.935021 1.9001 BFGS: 101 16:29:54 -92.028797 1.7943 BFGS: 102 16:29:54 -92.117176 1.6929 BFGS: 103 16:29:54 -92.200376 1.5971 BFGS: 104 16:29:54 -92.278712 1.5085 BFGS: 105 16:29:54 -92.352644 1.4288 BFGS: 106 16:29:54 -92.422758 1.3595 BFGS: 107 16:29:54 -92.489786 1.3022 BFGS: 108 16:29:54 -92.554556 1.2578 BFGS: 109 16:29:54 -92.617957 1.2262 BFGS: 110 16:29:54 -92.680810 1.2059 BFGS: 111 16:29:54 -92.743729 1.1931 BFGS: 112 16:29:54 -92.806722 1.1804 BFGS: 113 16:29:54 -92.869784 1.1690 BFGS: 114 16:29:54 -92.933103 1.1568 BFGS: 115 16:29:55 -92.996604 1.1469 BFGS: 116 16:29:55 -93.060574 1.1355 BFGS: 117 16:29:55 -93.124898 1.1281 BFGS: 118 16:29:55 -93.190071 1.1195 BFGS: 119 16:29:55 -93.256173 1.1209 BFGS: 120 16:29:55 -93.324392 1.2282 BFGS: 121 16:29:55 -93.395544 1.3877 BFGS: 122 16:29:55 -93.471571 1.5854 BFGS: 123 16:29:55 -93.553973 1.8025 BFGS: 124 16:29:55 -93.644249 2.0394 BFGS: 125 16:29:55 -93.743092 2.2695 BFGS: 126 16:29:55 -93.850003 2.4745 BFGS: 127 16:29:55 -93.963346 2.6362 BFGS: 128 16:29:55 -94.080696 2.7496 BFGS: 129 16:29:55 -94.199441 2.8169 BFGS: 130 16:29:55 -94.317108 2.8424 BFGS: 131 16:29:55 -94.432716 2.8308 BFGS: 132 16:29:55 -94.546047 2.8192 BFGS: 133 16:29:55 -94.656556 2.7779 BFGS: 134 16:29:55 -94.765173 2.7761 BFGS: 135 16:29:55 -94.871735 2.7472 BFGS: 136 16:29:55 -94.977549 2.7593 BFGS: 137 16:29:55 -95.083086 2.7739 BFGS: 138 16:29:55 -95.189360 2.8080 BFGS: 139 16:29:55 -95.297359 2.8557 BFGS: 140 16:29:55 -95.407714 2.9119 BFGS: 141 16:29:55 -95.520613 2.9699 BFGS: 142 16:29:55 -95.636048 3.0282 BFGS: 143 16:29:55 -95.754033 3.0856 BFGS: 144 16:29:55 -95.874590 3.1419 BFGS: 145 16:29:55 -95.997745 3.1967 BFGS: 146 16:29:55 -96.123522 3.2500 BFGS: 147 16:29:55 -96.251944 3.3017 BFGS: 148 16:29:55 -96.383035 3.3517 BFGS: 149 16:29:55 -96.516817 3.4002 BFGS: 150 16:29:55 -96.653308 3.4471 BFGS: 151 16:29:55 -96.792528 3.4925 BFGS: 152 16:29:55 -96.934492 3.5366 BFGS: 153 16:29:55 -97.079215 3.5793 BFGS: 154 16:29:55 -97.226711 3.6208 BFGS: 155 16:29:55 -97.376992 3.6611 BFGS: 156 16:29:55 -97.530067 3.7004 BFGS: 157 16:29:55 -97.685948 3.7388 BFGS: 158 16:29:55 -97.844641 3.7763 BFGS: 159 16:29:55 -98.006153 3.8130 BFGS: 160 16:29:55 -98.170491 3.8490 BFGS: 161 16:29:55 -98.337659 3.8845 BFGS: 162 16:29:55 -98.507661 3.9195 BFGS: 163 16:29:55 -98.680499 3.9541 BFGS: 164 16:29:55 -98.856174 3.9884 BFGS: 165 16:29:55 -99.034685 4.0226 BFGS: 166 16:29:55 -99.216031 4.0566 BFGS: 167 16:29:55 -99.400209 4.0906 BFGS: 168 16:29:55 -99.587211 4.1246 BFGS: 169 16:29:55 -99.777031 4.1588 BFGS: 170 16:29:55 -99.969658 4.1932 BFGS: 171 16:29:55 -100.165078 4.2279 BFGS: 172 16:29:55 -100.363274 4.2630 BFGS: 173 16:29:55 -100.564225 4.2984 BFGS: 174 16:29:55 -100.767903 4.3343 BFGS: 175 16:29:55 -100.974280 4.3706 BFGS: 176 16:29:55 -101.183315 4.4075 BFGS: 177 16:29:55 -101.394966 4.4449 BFGS: 178 16:29:55 -101.609179 4.4828 BFGS: 179 16:29:55 -101.825892 4.5212 BFGS: 180 16:29:55 -102.045033 4.5601 BFGS: 181 16:29:55 -102.266518 4.5994 BFGS: 182 16:29:55 -102.490249 4.6390 BFGS: 183 16:29:55 -102.716115 4.6788 BFGS: 184 16:29:55 -102.943985 4.7185 BFGS: 185 16:29:55 -103.173714 4.7581 BFGS: 186 16:29:55 -103.405135 4.7973 BFGS: 187 16:29:55 -103.638064 4.8355 BFGS: 188 16:29:55 -103.872361 4.8721 BFGS: 189 16:29:55 -104.107420 4.9090 BFGS: 190 16:29:55 -104.343088 4.9455 BFGS: 191 16:29:55 -104.579028 4.9818 BFGS: 192 16:29:55 -104.814986 5.0174 BFGS: 193 16:29:55 -105.050592 5.0521 BFGS: 194 16:29:55 -105.285492 5.0852 BFGS: 195 16:29:55 -105.519251 5.1164 BFGS: 196 16:29:55 -105.751411 5.1450 BFGS: 197 16:29:55 -105.981446 5.1703 BFGS: 198 16:29:55 -106.208786 5.1915 BFGS: 199 16:29:55 -106.432792 5.2078 BFGS: 200 16:29:55 -106.652765 5.2181 BFGS: 201 16:29:55 -106.867935 5.2213 BFGS: 202 16:29:55 -107.077460 5.2161 BFGS: 203 16:29:55 -107.280426 5.2009 BFGS: 204 16:29:55 -107.475844 5.1739 BFGS: 205 16:29:55 -107.662659 5.1330 BFGS: 206 16:29:55 -107.839763 5.0754 BFGS: 207 16:29:55 -108.006028 4.9980 BFGS: 208 16:29:55 -108.160367 4.8964 BFGS: 209 16:29:55 -108.301867 4.7650 BFGS: 210 16:29:55 -108.430055 4.5956 BFGS: 211 16:29:55 -108.545511 4.3756 BFGS: 212 16:29:55 -108.651357 4.0833 BFGS: 213 16:29:55 -108.757445 3.6739 BFGS: 214 16:29:55 -108.894203 3.2835 BFGS: 215 16:29:55 -109.089417 3.4349 BFGS: 216 16:29:55 -109.253137 3.2719 BFGS: 217 16:29:55 -109.382276 3.0423 BFGS: 218 16:29:55 -109.494842 2.7987 BFGS: 219 16:29:55 -109.596037 2.5495 BFGS: 220 16:29:55 -109.687305 2.3018 BFGS: 221 16:29:55 -109.769543 2.0560 BFGS: 222 16:29:55 -109.843015 1.8140 BFGS: 223 16:29:55 -109.907975 1.5754 BFGS: 224 16:29:55 -109.964511 1.3407 BFGS: 225 16:29:55 -110.012715 1.1097 BFGS: 226 16:29:55 -110.052620 0.8823 BFGS: 227 16:29:55 -110.084243 0.6581 BFGS: 228 16:29:55 -110.107560 0.4367 BFGS: 229 16:29:55 -110.122500 0.2774 BFGS: 230 16:29:55 -110.128914 0.2070 BFGS: 231 16:29:55 -110.129578 0.1964 BFGS: 232 16:29:55 -110.131542 0.1763 BFGS: 233 16:29:55 -110.134726 0.1578 BFGS: 234 16:29:55 -110.139273 0.1368 BFGS: 235 16:29:55 -110.142697 0.0959 BFGS: 236 16:29:55 -110.143987 0.0426 BFGS: 237 16:29:55 -110.144203 0.0159 BFGS: 238 16:29:55 -110.144229 0.0071 BFGS: 239 16:29:55 -110.144233 0.0032 BFGS: 240 16:29:55 -110.144234 0.0011 BFGS: 241 16:29:55 -110.144234 0.0004 BFGS: 242 16:29:55 -110.144234 0.0002 BFGS: 243 16:29:55 -110.144234 0.0000 BFGS: 244 16:29:55 -110.144234 0.0000 BFGS: 245 16:29:55 -110.144234 0.0000 BFGS: 246 16:29:55 -110.144234 0.0000 BFGS: 247 16:29:55 -110.144234 0.0000 Minimization converged after 247 steps. Maximum force component: 4.192021840765392e-09 eV/Angstrom Maximum stress component: 9.016261413117795e-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([[5.621106784504649, -1.3532526554296776e-36, 0.0], [5.27919938829689e-36, 3.4519486707729907, 0.0], [0.0, 0.0, 4.868021272971672]]) forces = [[-1.77370855e-29 2.04233051e-30 -4.19202184e-09] [-5.12712629e-29 -6.80776838e-31 -4.19202184e-09] [ 1.46885240e-29 2.04233051e-30 4.19202184e-09] [-3.54741711e-29 1.36155368e-30 4.19202184e-09] [-2.30027828e-29 3.40388419e-30 4.19202184e-09] [-1.04113850e-66 -6.80776838e-31 4.19202184e-09] [-3.54741711e-29 4.76543787e-30 -4.19202184e-09] [-2.88227640e-29 1.36155368e-30 -4.19202184e-09] [ 2.21713569e-30 -8.27194901e-10 2.33708075e-09] [ 2.21713569e-30 8.27194901e-10 2.33708075e-09] [-1.26506134e-45 -8.27194901e-10 -2.33708075e-09] [ 1.26506134e-45 8.27194901e-10 -2.33708075e-09] [ 4.43427139e-30 -8.27194901e-10 2.33708075e-09] [ 4.43427139e-30 8.27194901e-10 2.33708075e-09] [-1.26506134e-45 -8.27194901e-10 -2.33708075e-09] [ 1.26506134e-45 8.27194901e-10 -2.33708075e-09]] stress = [-7.12076358e-10 9.01626141e-10 -4.54161569e-10 0.00000000e+00 0.00000000e+00 2.36804313e-42] energy per atom = -6.884014606218108 =============================================== ==== 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 16:30:00 130.120323 172.4252 BFGS: 1 16:30:00 82.548349 79.1557 BFGS: 2 16:30:00 53.417735 64.0363 BFGS: 3 16:30:00 29.321585 53.6057 BFGS: 4 16:30:00 10.771160 45.2620 BFGS: 5 16:30:00 -2.222852 40.9294 BFGS: 6 16:30:00 -17.732125 32.6206 BFGS: 7 16:30:00 -27.384937 28.1623 BFGS: 8 16:30:00 -35.333571 24.4486 BFGS: 9 16:30:00 -41.312621 21.6243 BFGS: 10 16:30:00 -46.000175 19.3890 BFGS: 11 16:30:00 -49.810477 17.5546 BFGS: 12 16:30:00 -52.991659 16.0075 BFGS: 13 16:30:00 -55.701668 14.6749 BFGS: 14 16:30:00 -58.046275 13.5078 BFGS: 15 16:30:00 -60.099353 12.4722 BFGS: 16 16:30:00 -61.914346 11.5728 BFGS: 17 16:30:00 -63.531087 10.8988 BFGS: 18 16:30:00 -64.980025 10.2734 BFGS: 19 16:30:00 -66.284959 9.6898 BFGS: 20 16:30:00 -67.464844 9.1431 BFGS: 21 16:30:00 -68.536179 8.6536 BFGS: 22 16:30:00 -69.518417 8.2564 BFGS: 23 16:30:00 -70.434930 7.9623 BFGS: 24 16:30:00 -71.315755 7.7739 BFGS: 25 16:30:00 -72.196047 7.6593 BFGS: 26 16:30:00 -73.039774 7.5753 BFGS: 27 16:30:00 -73.848973 7.4988 BFGS: 28 16:30:00 -74.651383 7.3246 BFGS: 29 16:30:00 -75.440615 7.0291 BFGS: 30 16:30:00 -76.202834 6.5893 BFGS: 31 16:30:00 -76.919795 5.9994 BFGS: 32 16:30:00 -77.571737 5.2840 BFGS: 33 16:30:00 -78.143060 4.7469 BFGS: 34 16:30:00 -78.627580 4.2390 BFGS: 35 16:30:00 -79.029054 3.7593 BFGS: 36 16:30:00 -79.357579 3.3206 BFGS: 37 16:30:00 -79.625413 2.9272 BFGS: 38 16:30:00 -79.844264 2.5779 BFGS: 39 16:30:00 -80.024116 2.2687 BFGS: 40 16:30:00 -80.173008 1.9947 BFGS: 41 16:30:00 -80.297240 1.7511 BFGS: 42 16:30:00 -80.401715 1.5334 BFGS: 43 16:30:00 -80.490259 1.3378 BFGS: 44 16:30:00 -80.565905 1.1613 BFGS: 45 16:30:00 -80.631095 1.0013 BFGS: 46 16:30:00 -80.687835 0.8557 BFGS: 47 16:30:00 -80.737800 0.8225 BFGS: 48 16:30:00 -80.782403 0.8205 BFGS: 49 16:30:00 -80.822837 0.8215 BFGS: 50 16:30:01 -80.860100 0.8244 BFGS: 51 16:30:01 -80.895016 0.8685 BFGS: 52 16:30:01 -80.928252 0.9167 BFGS: 53 16:30:01 -80.960339 0.9584 BFGS: 54 16:30:01 -80.991695 0.9939 BFGS: 55 16:30:01 -81.022660 1.0236 BFGS: 56 16:30:01 -81.053493 1.0479 BFGS: 57 16:30:01 -81.084387 1.0669 BFGS: 58 16:30:01 -81.115480 1.0810 BFGS: 59 16:30:01 -81.146868 1.0902 BFGS: 60 16:30:01 -81.178612 1.0948 BFGS: 61 16:30:01 -81.210743 1.0948 BFGS: 62 16:30:01 -81.243266 1.0903 BFGS: 63 16:30:01 -81.276159 1.0813 BFGS: 64 16:30:01 -81.309375 1.0680 BFGS: 65 16:30:01 -81.342837 1.0502 BFGS: 66 16:30:01 -81.376437 1.0281 BFGS: 67 16:30:01 -81.410036 1.0018 BFGS: 68 16:30:01 -81.443469 0.9716 BFGS: 69 16:30:01 -81.476552 0.9378 BFGS: 70 16:30:01 -81.509097 0.9013 BFGS: 71 16:30:01 -81.540937 0.9080 BFGS: 72 16:30:01 -81.571943 0.9336 BFGS: 73 16:30:01 -81.602046 0.9637 BFGS: 74 16:30:01 -81.631242 0.9971 BFGS: 75 16:30:01 -81.659594 1.0320 BFGS: 76 16:30:01 -81.687215 1.0666 BFGS: 77 16:30:01 -81.714267 1.0991 BFGS: 78 16:30:01 -81.740982 1.1278 BFGS: 79 16:30:01 -81.767688 1.1514 BFGS: 80 16:30:01 -81.794810 1.1688 BFGS: 81 16:30:01 -81.822857 1.1792 BFGS: 82 16:30:01 -81.851318 1.1822 BFGS: 83 16:30:01 -81.880094 1.1783 BFGS: 84 16:30:01 -81.909418 1.1689 BFGS: 85 16:30:01 -81.939508 1.1554 BFGS: 86 16:30:01 -81.970557 1.1391 BFGS: 87 16:30:01 -82.002718 1.1212 BFGS: 88 16:30:01 -82.036096 1.1025 BFGS: 89 16:30:01 -82.070749 1.0836 BFGS: 90 16:30:01 -82.106690 1.0650 BFGS: 91 16:30:01 -82.143903 1.0468 BFGS: 92 16:30:01 -82.182344 1.0294 BFGS: 93 16:30:01 -82.221954 1.0128 BFGS: 94 16:30:01 -82.262663 0.9972 BFGS: 95 16:30:01 -82.304392 0.9827 BFGS: 96 16:30:01 -82.347056 0.9765 BFGS: 97 16:30:01 -82.390564 1.0342 BFGS: 98 16:30:01 -82.434817 1.0948 BFGS: 99 16:30:01 -82.479710 1.1768 BFGS: 100 16:30:01 -82.525122 1.2824 BFGS: 101 16:30:01 -82.570908 1.3906 BFGS: 102 16:30:01 -82.616901 1.5021 BFGS: 103 16:30:01 -82.662843 1.6182 BFGS: 104 16:30:01 -82.708934 1.7385 BFGS: 105 16:30:01 -82.755482 1.8626 BFGS: 106 16:30:01 -82.802913 1.9901 BFGS: 107 16:30:01 -82.851771 2.1202 BFGS: 108 16:30:01 -82.902719 2.2526 BFGS: 109 16:30:01 -82.956531 2.3864 BFGS: 110 16:30:01 -83.014071 2.5210 BFGS: 111 16:30:01 -83.076268 2.6554 BFGS: 112 16:30:01 -83.144083 2.7886 BFGS: 113 16:30:01 -83.218471 2.9198 BFGS: 114 16:30:01 -83.300357 3.0479 BFGS: 115 16:30:01 -83.390613 3.1721 BFGS: 116 16:30:01 -83.490050 3.2914 BFGS: 117 16:30:01 -83.599412 3.4053 BFGS: 118 16:30:01 -83.719376 3.5130 BFGS: 119 16:30:01 -83.850556 3.6143 BFGS: 120 16:30:01 -83.993504 3.7087 BFGS: 121 16:30:01 -84.148715 3.7962 BFGS: 122 16:30:01 -84.316626 3.8766 BFGS: 123 16:30:01 -84.497624 3.9502 BFGS: 124 16:30:01 -84.692041 4.0170 BFGS: 125 16:30:01 -84.900159 4.0773 BFGS: 126 16:30:01 -85.122210 4.1314 BFGS: 127 16:30:01 -85.358372 4.1798 BFGS: 128 16:30:01 -85.608773 4.2227 BFGS: 129 16:30:01 -85.873487 4.2605 BFGS: 130 16:30:01 -86.152530 4.2938 BFGS: 131 16:30:01 -86.445861 4.3230 BFGS: 132 16:30:01 -86.753379 4.3483 BFGS: 133 16:30:01 -87.074915 4.3704 BFGS: 134 16:30:01 -87.410236 4.3895 BFGS: 135 16:30:01 -87.759034 4.4060 BFGS: 136 16:30:01 -88.120925 4.4203 BFGS: 137 16:30:01 -88.495442 4.4328 BFGS: 138 16:30:01 -88.882029 4.4437 BFGS: 139 16:30:01 -89.280028 4.4535 BFGS: 140 16:30:01 -89.688673 4.4625 BFGS: 141 16:30:01 -90.107064 4.4710 BFGS: 142 16:30:01 -90.534157 4.4795 BFGS: 143 16:30:01 -90.968728 4.4883 BFGS: 144 16:30:01 -91.409346 4.4980 BFGS: 145 16:30:01 -91.854328 4.5091 BFGS: 146 16:30:01 -92.301695 4.5225 BFGS: 147 16:30:01 -92.749117 4.5389 BFGS: 148 16:30:01 -93.193848 4.5595 BFGS: 149 16:30:01 -93.633138 4.5848 BFGS: 150 16:30:01 -94.064300 4.6142 BFGS: 151 16:30:01 -94.484245 4.6471 BFGS: 152 16:30:01 -94.889491 4.6826 BFGS: 153 16:30:01 -95.276206 4.7197 BFGS: 154 16:30:01 -95.640313 4.7569 BFGS: 155 16:30:01 -95.977677 4.7921 BFGS: 156 16:30:01 -96.284437 4.8215 BFGS: 157 16:30:01 -96.557592 4.8394 BFGS: 158 16:30:01 -96.796093 4.8366 BFGS: 159 16:30:01 -97.002968 4.7975 BFGS: 160 16:30:01 -97.185110 4.6993 BFGS: 161 16:30:01 -97.316640 4.5685 BFGS: 162 16:30:01 -97.425570 4.4224 BFGS: 163 16:30:01 -97.526529 4.2628 BFGS: 164 16:30:01 -97.625060 4.0892 BFGS: 165 16:30:01 -97.723143 3.8998 BFGS: 166 16:30:01 -97.821404 3.6926 BFGS: 167 16:30:01 -97.919914 3.4641 BFGS: 168 16:30:01 -98.018500 3.2104 BFGS: 169 16:30:01 -98.116911 2.9257 BFGS: 170 16:30:01 -98.214942 2.8930 BFGS: 171 16:30:01 -98.312622 2.8707 BFGS: 172 16:30:01 -98.410689 2.8475 BFGS: 173 16:30:01 -98.512332 2.8215 BFGS: 174 16:30:01 -98.633902 2.7807 BFGS: 175 16:30:01 -98.746055 2.7164 BFGS: 176 16:30:01 -98.870687 2.6394 BFGS: 177 16:30:01 -98.977706 2.5732 BFGS: 178 16:30:01 -99.077560 2.5144 BFGS: 179 16:30:01 -99.175539 2.4606 BFGS: 180 16:30:01 -99.273757 2.4106 BFGS: 181 16:30:01 -99.373192 2.3638 BFGS: 182 16:30:01 -99.474317 2.3640 BFGS: 183 16:30:01 -99.577367 2.4385 BFGS: 184 16:30:01 -99.682460 2.5112 BFGS: 185 16:30:01 -99.789656 2.5829 BFGS: 186 16:30:01 -99.898989 2.6541 BFGS: 187 16:30:01 -100.010483 2.7252 BFGS: 188 16:30:01 -100.124156 2.7969 BFGS: 189 16:30:01 -100.240030 2.8696 BFGS: 190 16:30:01 -100.357312 2.9432 BFGS: 191 16:30:01 -100.474663 3.0172 BFGS: 192 16:30:01 -100.592254 3.0919 BFGS: 193 16:30:01 -100.710230 3.1675 BFGS: 194 16:30:01 -100.828718 3.2441 BFGS: 195 16:30:01 -100.947830 3.3221 BFGS: 196 16:30:01 -101.067666 3.4013 BFGS: 197 16:30:01 -101.188313 3.4818 BFGS: 198 16:30:01 -101.309852 3.5635 BFGS: 199 16:30:01 -101.432359 3.6462 BFGS: 200 16:30:01 -101.555902 3.7297 BFGS: 201 16:30:01 -101.680554 3.8136 BFGS: 202 16:30:01 -101.806386 3.8973 BFGS: 203 16:30:01 -101.933478 3.9801 BFGS: 204 16:30:02 -102.061923 4.0611 BFGS: 205 16:30:02 -102.191839 4.1393 BFGS: 206 16:30:02 -102.323379 4.2132 BFGS: 207 16:30:02 -102.456752 4.2810 BFGS: 208 16:30:02 -102.592247 4.3407 BFGS: 209 16:30:02 -102.730269 4.3896 BFGS: 210 16:30:02 -102.871382 4.4243 BFGS: 211 16:30:02 -103.016374 4.4409 BFGS: 212 16:30:02 -103.166333 4.4344 BFGS: 213 16:30:02 -103.322754 4.3988 BFGS: 214 16:30:02 -103.487671 4.3266 BFGS: 215 16:30:02 -103.663860 4.2087 BFGS: 216 16:30:02 -103.855142 4.0337 BFGS: 217 16:30:02 -104.066919 3.7871 BFGS: 218 16:30:02 -104.307233 3.4486 BFGS: 219 16:30:02 -104.589157 2.9877 BFGS: 220 16:30:02 -104.937332 2.4816 BFGS: 221 16:30:02 -105.412281 2.4287 BFGS: 222 16:30:02 -105.615869 2.3201 BFGS: 223 16:30:02 -105.763364 2.1906 BFGS: 224 16:30:02 -105.882604 2.0529 BFGS: 225 16:30:02 -105.982450 1.9112 BFGS: 226 16:30:02 -106.066892 1.8983 BFGS: 227 16:30:02 -106.138281 2.0645 BFGS: 228 16:30:02 -106.198594 2.2417 BFGS: 229 16:30:02 -106.249914 2.4308 BFGS: 230 16:30:02 -106.294330 2.6303 BFGS: 231 16:30:02 -106.333481 2.8363 BFGS: 232 16:30:02 -106.368345 3.0437 BFGS: 233 16:30:02 -106.399468 3.2481 BFGS: 234 16:30:02 -106.427216 3.4458 BFGS: 235 16:30:02 -106.451879 3.6341 BFGS: 236 16:30:02 -106.473698 3.8112 BFGS: 237 16:30:02 -106.492894 3.9756 BFGS: 238 16:30:02 -106.509691 4.1258 BFGS: 239 16:30:02 -106.524389 4.2598 BFGS: 240 16:30:02 -106.537516 4.3740 BFGS: 241 16:30:02 -106.550187 4.4625 BFGS: 242 16:30:02 -106.564732 4.5153 BFGS: 243 16:30:02 -106.585009 4.5199 BFGS: 244 16:30:02 -106.615629 4.4634 BFGS: 245 16:30:02 -106.661084 4.3343 BFGS: 246 16:30:02 -106.725188 4.3973 BFGS: 247 16:30:02 -106.794040 4.3829 BFGS: 248 16:30:02 -106.857955 4.3186 BFGS: 249 16:30:02 -106.915983 4.2228 BFGS: 250 16:30:02 -106.966712 4.0991 BFGS: 251 16:30:02 -107.007861 3.9382 BFGS: 252 16:30:02 -107.030392 3.7760 BFGS: 253 16:30:02 -107.041011 3.6718 BFGS: 254 16:30:02 -107.050813 3.5308 BFGS: 255 16:30:02 -107.054257 3.4953 BFGS: 256 16:30:02 -107.056156 3.4797 BFGS: 257 16:30:02 -107.056553 3.4917 BFGS: 258 16:30:02 -107.057647 3.5429 BFGS: 259 16:30:02 -107.058295 3.5663 BFGS: 260 16:30:02 -107.060406 3.6173 BFGS: 261 16:30:02 -107.063852 3.6619 BFGS: 262 16:30:02 -107.072945 3.7218 BFGS: 263 16:30:02 -107.089603 3.7702 BFGS: 264 16:30:02 -107.116392 3.8032 BFGS: 265 16:30:02 -107.155082 3.8227 BFGS: 266 16:30:02 -107.206152 3.8307 BFGS: 267 16:30:02 -107.269386 3.8283 BFGS: 268 16:30:02 -107.344258 3.8165 BFGS: 269 16:30:02 -107.430137 3.7956 BFGS: 270 16:30:02 -107.526366 3.7658 BFGS: 271 16:30:02 -107.632288 3.7270 BFGS: 272 16:30:02 -107.747232 3.6787 BFGS: 273 16:30:02 -107.870485 3.6206 BFGS: 274 16:30:02 -108.001274 3.5747 BFGS: 275 16:30:02 -108.138739 3.5788 BFGS: 276 16:30:02 -108.281923 3.5669 BFGS: 277 16:30:02 -108.429774 3.5380 BFGS: 278 16:30:02 -108.581152 3.4909 BFGS: 279 16:30:02 -108.734847 3.4246 BFGS: 280 16:30:02 -108.889600 3.3374 BFGS: 281 16:30:02 -109.044119 3.2278 BFGS: 282 16:30:02 -109.197090 3.0936 BFGS: 283 16:30:02 -109.347168 2.9324 BFGS: 284 16:30:02 -109.492951 2.7405 BFGS: 285 16:30:02 -109.632917 2.5133 BFGS: 286 16:30:02 -109.765299 2.2435 BFGS: 287 16:30:02 -109.887835 1.9191 BFGS: 288 16:30:02 -109.997163 1.5175 BFGS: 289 16:30:02 -110.086855 0.9835 BFGS: 290 16:30:02 -110.131175 0.2999 BFGS: 291 16:30:02 -110.136026 0.2024 BFGS: 292 16:30:02 -110.141546 0.1899 BFGS: 293 16:30:02 -110.143045 0.1305 BFGS: 294 16:30:02 -110.143860 0.0766 BFGS: 295 16:30:02 -110.144174 0.0277 BFGS: 296 16:30:02 -110.144231 0.0070 BFGS: 297 16:30:02 -110.144234 0.0014 BFGS: 298 16:30:02 -110.144234 0.0003 BFGS: 299 16:30:02 -110.144234 0.0000 BFGS: 300 16:30:02 -110.144234 0.0000 BFGS: 301 16:30:02 -110.144234 0.0000 BFGS: 302 16:30:02 -110.144234 0.0000 BFGS: 303 16:30:02 -110.144234 0.0000 Minimization converged after 303 steps. Maximum force component: 1.024319518094785e-09 eV/Angstrom Maximum stress component: 1.2400550621345096e-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([[5.6211067848532235, -2.7714861155062175e-35, 0.0], [-6.700345146385445e-36, 3.4519486707295943, 0.0], [0.0, 0.0, 4.868021272997838]]) forces = [[ 2.77141962e-31 -1.02116526e-30 8.16764212e-10] [ 9.69996866e-31 1.70194210e-30 8.16764212e-10] [ 5.54283923e-31 -2.38271893e-30 -8.16764212e-10] [-5.54283923e-31 -1.36155368e-30 -8.16764212e-10] [-4.15712942e-31 3.40388419e-31 -8.16764212e-10] [-5.54283923e-31 -3.40388419e-31 -8.16764212e-10] [ 1.17785334e-30 6.80776838e-31 8.16764212e-10] [-3.46427452e-32 -6.80776838e-31 8.16764212e-10] [ 2.77141962e-31 -1.56508499e-10 -1.02431952e-09] [-2.77141962e-31 1.56508499e-10 -1.02431952e-09] [ 3.03788110e-46 -1.56508499e-10 1.02431952e-09] [ 5.54283923e-31 1.56508499e-10 1.02431952e-09] [ 3.03788110e-46 -1.56508499e-10 -1.02431952e-09] [-3.03788110e-46 1.56508499e-10 -1.02431952e-09] [ 3.03788110e-46 -1.56508499e-10 1.02431952e-09] [ 2.77141962e-31 1.56508499e-10 1.02431952e-09]] stress = [ 3.65273886e-11 1.24005506e-10 -1.53293127e-11 0.00000000e+00 0.00000000e+00 -7.39709384e-44] energy per atom = -6.8840146062181065 =============================================== 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.