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 16:39:13 51.634399 281.154189 BFGS: 1 16:39:13 -5.017855 46.349905 BFGS: 2 16:39:13 -23.459475 45.126260 BFGS: 3 16:39:14 -30.242759 43.242898 BFGS: 4 16:39:14 -34.112918 40.267776 BFGS: 5 16:39:14 -36.944086 37.765244 BFGS: 6 16:39:14 -39.419331 35.715788 BFGS: 7 16:39:14 -41.706345 34.000842 BFGS: 8 16:39:14 -43.868485 32.521785 BFGS: 9 16:39:14 -45.935322 31.207526 BFGS: 10 16:39:15 -47.922418 30.009852 BFGS: 11 16:39:15 -49.838683 28.896780 BFGS: 12 16:39:15 -51.689565 27.847212 BFGS: 13 16:39:16 -53.478595 26.847200 BFGS: 14 16:39:16 -55.208206 25.887448 BFGS: 15 16:39:16 -56.880185 24.961699 BFGS: 16 16:39:16 -58.495943 24.065679 BFGS: 17 16:39:16 -60.056668 23.196427 BFGS: 18 16:39:16 -61.563427 22.351844 BFGS: 19 16:39:17 -63.017217 21.530409 BFGS: 20 16:39:17 -64.419002 20.730986 BFGS: 21 16:39:17 -65.769737 19.952696 BFGS: 22 16:39:17 -67.070374 19.194839 BFGS: 23 16:39:17 -68.321875 18.456829 BFGS: 24 16:39:17 -69.525205 17.738164 BFGS: 25 16:39:17 -70.681342 17.038394 BFGS: 26 16:39:17 -71.791270 16.357108 BFGS: 27 16:39:17 -72.855978 15.693921 BFGS: 28 16:39:17 -73.876461 15.048467 BFGS: 29 16:39:17 -74.853714 14.420391 BFGS: 30 16:39:17 -75.788735 13.809349 BFGS: 31 16:39:17 -76.682516 13.215005 BFGS: 32 16:39:17 -77.536047 12.637026 BFGS: 33 16:39:17 -78.350311 12.075087 BFGS: 34 16:39:17 -79.126286 11.528867 BFGS: 35 16:39:17 -79.864937 10.998047 BFGS: 36 16:39:17 -80.567224 10.482315 BFGS: 37 16:39:17 -81.234091 9.981361 BFGS: 38 16:39:17 -81.866475 9.494881 BFGS: 39 16:39:17 -82.465296 9.022572 BFGS: 40 16:39:17 -83.031464 8.564139 BFGS: 41 16:39:17 -83.565872 8.119289 BFGS: 42 16:39:17 -84.069403 7.687732 BFGS: 43 16:39:17 -84.542923 7.269184 BFGS: 44 16:39:17 -84.987284 6.863364 BFGS: 45 16:39:17 -85.403323 6.469994 BFGS: 46 16:39:17 -85.791862 6.088799 BFGS: 47 16:39:17 -86.153712 5.719507 BFGS: 48 16:39:17 -86.489665 5.361846 BFGS: 49 16:39:17 -86.800503 5.015547 BFGS: 50 16:39:17 -87.086992 4.680337 BFGS: 51 16:39:17 -87.349885 4.355943 BFGS: 52 16:39:17 -87.589924 4.042085 BFGS: 53 16:39:17 -87.807839 3.738476 BFGS: 54 16:39:17 -88.004348 3.444813 BFGS: 55 16:39:17 -88.180161 3.160776 BFGS: 56 16:39:17 -88.335980 2.886014 BFGS: 57 16:39:17 -88.472499 2.620132 BFGS: 58 16:39:17 -88.590412 2.362672 BFGS: 59 16:39:17 -88.690413 2.113072 BFGS: 60 16:39:17 -88.773203 1.870612 BFGS: 61 16:39:17 -88.839502 1.634299 BFGS: 62 16:39:17 -88.890068 1.402642 BFGS: 63 16:39:17 -88.925736 1.173119 BFGS: 64 16:39:17 -88.947530 0.940594 BFGS: 65 16:39:17 -88.957110 0.690171 BFGS: 66 16:39:17 -88.959543 0.598976 BFGS: 67 16:39:17 -88.969976 0.235854 BFGS: 68 16:39:17 -88.979505 0.230937 BFGS: 69 16:39:17 -88.986203 0.548320 BFGS: 70 16:39:17 -88.988904 0.597623 BFGS: 71 16:39:17 -88.991321 0.550144 BFGS: 72 16:39:17 -88.995221 0.445966 BFGS: 73 16:39:17 -89.002969 0.265003 BFGS: 74 16:39:17 -89.010375 0.292164 BFGS: 75 16:39:17 -89.017415 0.285700 BFGS: 76 16:39:18 -89.023066 0.229163 BFGS: 77 16:39:18 -89.026021 0.113937 BFGS: 78 16:39:18 -89.026658 0.099974 BFGS: 79 16:39:18 -89.029152 0.170941 BFGS: 80 16:39:18 -89.041004 0.304620 BFGS: 81 16:39:18 -89.075371 0.601622 BFGS: 82 16:39:18 -89.160303 1.231070 BFGS: 83 16:39:18 -89.302361 1.941937 BFGS: 84 16:39:18 -89.513479 2.630869 BFGS: 85 16:39:18 -89.757289 3.090869 BFGS: 86 16:39:18 -89.981589 3.253744 BFGS: 87 16:39:18 -90.182059 3.270858 BFGS: 88 16:39:18 -90.364224 3.219769 BFGS: 89 16:39:18 -90.533222 3.134481 BFGS: 90 16:39:18 -90.691988 3.032946 BFGS: 91 16:39:18 -90.842757 2.923205 BFGS: 92 16:39:18 -90.986677 2.809791 BFGS: 93 16:39:18 -91.124555 2.694654 BFGS: 94 16:39:18 -91.256738 2.579040 BFGS: 95 16:39:18 -91.383453 2.463426 BFGS: 96 16:39:18 -91.504728 2.348293 BFGS: 97 16:39:18 -91.620571 2.233901 BFGS: 98 16:39:18 -91.730920 2.120724 BFGS: 99 16:39:18 -91.835746 2.009219 BFGS: 100 16:39:18 -91.935022 1.900137 BFGS: 101 16:39:18 -92.028798 1.794302 BFGS: 102 16:39:18 -92.117178 1.692870 BFGS: 103 16:39:18 -92.200377 1.597089 BFGS: 104 16:39:18 -92.278713 1.508527 BFGS: 105 16:39:18 -92.352645 1.428759 BFGS: 106 16:39:18 -92.422759 1.359507 BFGS: 107 16:39:18 -92.489787 1.302168 BFGS: 108 16:39:18 -92.554558 1.257755 BFGS: 109 16:39:18 -92.617958 1.226178 BFGS: 110 16:39:18 -92.680811 1.205933 BFGS: 111 16:39:18 -92.743731 1.193129 BFGS: 112 16:39:18 -92.806723 1.180354 BFGS: 113 16:39:18 -92.869786 1.169015 BFGS: 114 16:39:18 -92.933104 1.156790 BFGS: 115 16:39:18 -92.996606 1.146887 BFGS: 116 16:39:18 -93.060576 1.135469 BFGS: 117 16:39:18 -93.124900 1.128097 BFGS: 118 16:39:18 -93.190073 1.119539 BFGS: 119 16:39:18 -93.256176 1.120922 BFGS: 120 16:39:18 -93.324396 1.228219 BFGS: 121 16:39:18 -93.395550 1.387672 BFGS: 122 16:39:18 -93.471578 1.585410 BFGS: 123 16:39:18 -93.553982 1.802451 BFGS: 124 16:39:18 -93.644262 2.039307 BFGS: 125 16:39:18 -93.743110 2.269461 BFGS: 126 16:39:18 -93.850025 2.474446 BFGS: 127 16:39:18 -93.963373 2.636059 BFGS: 128 16:39:18 -94.080729 2.749407 BFGS: 129 16:39:18 -94.199479 2.816690 BFGS: 130 16:39:18 -94.317150 2.842165 BFGS: 131 16:39:18 -94.432762 2.830500 BFGS: 132 16:39:18 -94.546097 2.818878 BFGS: 133 16:39:18 -94.656610 2.777563 BFGS: 134 16:39:18 -94.765229 2.775715 BFGS: 135 16:39:18 -94.871796 2.746737 BFGS: 136 16:39:18 -94.977614 2.758851 BFGS: 137 16:39:18 -95.083155 2.773384 BFGS: 138 16:39:18 -95.189435 2.807526 BFGS: 139 16:39:18 -95.297439 2.855211 BFGS: 140 16:39:18 -95.407801 2.911392 BFGS: 141 16:39:18 -95.520706 2.969441 BFGS: 142 16:39:18 -95.636147 3.027633 BFGS: 143 16:39:18 -95.754138 3.085051 BFGS: 144 16:39:18 -95.874702 3.141300 BFGS: 145 16:39:18 -95.997864 3.196121 BFGS: 146 16:39:18 -96.123647 3.249387 BFGS: 147 16:39:18 -96.252076 3.301041 BFGS: 148 16:39:18 -96.383174 3.351079 BFGS: 149 16:39:18 -96.516962 3.399526 BFGS: 150 16:39:18 -96.653461 3.446430 BFGS: 151 16:39:18 -96.792687 3.491858 BFGS: 152 16:39:18 -96.934658 3.535882 BFGS: 153 16:39:18 -97.079388 3.578586 BFGS: 154 16:39:18 -97.226891 3.620054 BFGS: 155 16:39:18 -97.377178 3.660379 BFGS: 156 16:39:18 -97.530261 3.699653 BFGS: 157 16:39:18 -97.686148 3.737971 BFGS: 158 16:39:19 -97.844848 3.775429 BFGS: 159 16:39:19 -98.006367 3.812123 BFGS: 160 16:39:19 -98.170712 3.848151 BFGS: 161 16:39:19 -98.337886 3.883607 BFGS: 162 16:39:19 -98.507895 3.918588 BFGS: 163 16:39:19 -98.680739 3.953188 BFGS: 164 16:39:19 -98.856421 3.987501 BFGS: 165 16:39:19 -99.034939 4.021616 BFGS: 166 16:39:19 -99.216292 4.055624 BFGS: 167 16:39:19 -99.400476 4.089609 BFGS: 168 16:39:19 -99.587485 4.123655 BFGS: 169 16:39:19 -99.777312 4.157840 BFGS: 170 16:39:19 -99.969946 4.192238 BFGS: 171 16:39:19 -100.165373 4.226917 BFGS: 172 16:39:19 -100.363576 4.261941 BFGS: 173 16:39:19 -100.564533 4.297363 BFGS: 174 16:39:19 -100.768220 4.333232 BFGS: 175 16:39:19 -100.974603 4.369584 BFGS: 176 16:39:19 -101.183646 4.406445 BFGS: 177 16:39:19 -101.395304 4.443828 BFGS: 178 16:39:20 -101.609525 4.481733 BFGS: 179 16:39:20 -101.826246 4.520138 BFGS: 180 16:39:20 -102.045395 4.559006 BFGS: 181 16:39:20 -102.266888 4.598273 BFGS: 182 16:39:21 -102.490628 4.637848 BFGS: 183 16:39:21 -102.716502 4.677606 BFGS: 184 16:39:21 -102.944382 4.717383 BFGS: 185 16:39:21 -103.174121 4.756967 BFGS: 186 16:39:21 -103.405551 4.796080 BFGS: 187 16:39:21 -103.638490 4.834344 BFGS: 188 16:39:21 -103.872797 4.870953 BFGS: 189 16:39:21 -104.107866 4.907781 BFGS: 190 16:39:21 -104.343545 4.944267 BFGS: 191 16:39:22 -104.579495 4.980579 BFGS: 192 16:39:22 -104.815463 5.016166 BFGS: 193 16:39:22 -105.051079 5.050817 BFGS: 194 16:39:22 -105.285989 5.083962 BFGS: 195 16:39:22 -105.519757 5.115148 BFGS: 196 16:39:23 -105.751926 5.143718 BFGS: 197 16:39:23 -105.981970 5.169019 BFGS: 198 16:39:23 -106.209319 5.190248 BFGS: 199 16:39:23 -106.433332 5.206534 BFGS: 200 16:39:24 -106.653311 5.216861 BFGS: 201 16:39:24 -106.868486 5.220082 BFGS: 202 16:39:24 -107.078016 5.214866 BFGS: 203 16:39:24 -107.280984 5.199673 BFGS: 204 16:39:24 -107.476403 5.172685 BFGS: 205 16:39:25 -107.663216 5.131737 BFGS: 206 16:39:25 -107.840316 5.074189 BFGS: 207 16:39:25 -108.006573 4.996752 BFGS: 208 16:39:25 -108.160902 4.895182 BFGS: 209 16:39:26 -108.302387 4.763777 BFGS: 210 16:39:26 -108.430555 4.594402 BFGS: 211 16:39:26 -108.545985 4.374482 BFGS: 212 16:39:26 -108.651801 4.082198 BFGS: 213 16:39:26 -108.757859 3.672810 BFGS: 214 16:39:26 -108.894612 3.283601 BFGS: 215 16:39:27 -109.089880 3.434838 BFGS: 216 16:39:27 -109.253523 3.271628 BFGS: 217 16:39:27 -109.382623 3.042022 BFGS: 218 16:39:27 -109.495161 2.798322 BFGS: 219 16:39:27 -109.596330 2.549100 BFGS: 220 16:39:28 -109.687574 2.301454 BFGS: 221 16:39:28 -109.769788 2.055622 BFGS: 222 16:39:28 -109.843237 1.813566 BFGS: 223 16:39:28 -109.908173 1.574941 BFGS: 224 16:39:28 -109.964686 1.340267 BFGS: 225 16:39:28 -110.012866 1.109242 BFGS: 226 16:39:28 -110.052747 0.881836 BFGS: 227 16:39:28 -110.084347 0.657656 BFGS: 228 16:39:28 -110.107640 0.436182 BFGS: 229 16:39:28 -110.122557 0.277068 BFGS: 230 16:39:28 -110.128947 0.206648 BFGS: 231 16:39:29 -110.129606 0.196189 BFGS: 232 16:39:29 -110.131605 0.175915 BFGS: 233 16:39:29 -110.134803 0.157626 BFGS: 234 16:39:29 -110.139352 0.136580 BFGS: 235 16:39:29 -110.142733 0.095274 BFGS: 236 16:39:29 -110.143994 0.042063 BFGS: 237 16:39:29 -110.144204 0.015673 BFGS: 238 16:39:29 -110.144229 0.007070 BFGS: 239 16:39:29 -110.144233 0.003178 BFGS: 240 16:39:29 -110.144234 0.001091 BFGS: 241 16:39:29 -110.144234 0.000431 BFGS: 242 16:39:29 -110.144234 0.000157 BFGS: 243 16:39:29 -110.144234 0.000017 BFGS: 244 16:39:29 -110.144234 0.000002 BFGS: 245 16:39:29 -110.144234 0.000000 BFGS: 246 16:39:29 -110.144234 0.000000 BFGS: 247 16:39:30 -110.144234 0.000000 BFGS: 248 16:39:30 -110.144234 0.000000 Minimization converged after 248 steps. Maximum force component: 2.0654473131820343e-09 eV/Angstrom Maximum stress component: 4.179399604281046e-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, 3.3536152175160085e-36, 0.0], [-4.251766648091382e-36, 3.4519486706623543, 0.0], [0.0, 0.0, 4.86802127301505]]) forces = [[ 4.43427139e-30 -1.27645657e-30 2.06544731e-09] [ 1.16399624e-29 3.40388419e-30 2.06544731e-09] [ 4.98855531e-30 4.68034076e-30 -2.06544731e-09] [ 6.65140708e-30 -4.76543787e-30 -2.06544731e-09] [ 2.21713569e-30 2.04233051e-30 -2.06544731e-09] [ 5.65996357e-66 -4.59524366e-30 -2.06544731e-09] [ 6.65140708e-30 -1.36155368e-30 2.06544731e-09] [-5.54283923e-31 1.70194210e-30 2.06544731e-09] [-3.36313345e-46 2.73048006e-10 -7.88408283e-10] [ 3.36313345e-46 -2.73048006e-10 -7.88408283e-10] [-3.36313345e-46 2.73048006e-10 7.88408283e-10] [ 3.36313345e-46 -2.73048006e-10 7.88408283e-10] [-3.36313345e-46 2.73048006e-10 -7.88408283e-10] [ 3.36313345e-46 -2.73048006e-10 -7.88408283e-10] [-3.36313345e-46 2.73048006e-10 7.88408283e-10] [ 3.36313345e-46 -2.73048006e-10 7.88408283e-10]] stress = [ 3.15199023e-10 -4.17939960e-10 1.76044849e-10 0.00000000e+00 0.00000000e+00 -1.58808705e-34] 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 16:39:38 130.120323 172.425164 BFGS: 1 16:39:38 82.548349 79.155715 BFGS: 2 16:39:38 53.417734 64.036263 BFGS: 3 16:39:38 29.321585 53.605665 BFGS: 4 16:39:38 10.771161 45.261979 BFGS: 5 16:39:38 -2.222851 40.929386 BFGS: 6 16:39:38 -17.732124 32.620587 BFGS: 7 16:39:38 -27.384936 28.162319 BFGS: 8 16:39:38 -35.333569 24.448576 BFGS: 9 16:39:38 -41.312619 21.624348 BFGS: 10 16:39:38 -46.000173 19.388961 BFGS: 11 16:39:38 -49.810475 17.554595 BFGS: 12 16:39:38 -52.991657 16.007518 BFGS: 13 16:39:38 -55.701667 14.674903 BFGS: 14 16:39:38 -58.046274 13.507845 BFGS: 15 16:39:38 -60.099351 12.472167 BFGS: 16 16:39:38 -61.914345 11.572798 BFGS: 17 16:39:38 -63.531085 10.898851 BFGS: 18 16:39:38 -64.980024 10.273373 BFGS: 19 16:39:38 -66.284957 9.689766 BFGS: 20 16:39:38 -67.464843 9.143112 BFGS: 21 16:39:38 -68.536178 8.653620 BFGS: 22 16:39:39 -69.518416 8.256444 BFGS: 23 16:39:39 -70.434929 7.962308 BFGS: 24 16:39:39 -71.315754 7.773854 BFGS: 25 16:39:39 -72.196046 7.659338 BFGS: 26 16:39:39 -73.039773 7.575260 BFGS: 27 16:39:39 -73.848972 7.498761 BFGS: 28 16:39:39 -74.651382 7.324558 BFGS: 29 16:39:39 -75.440614 7.029075 BFGS: 30 16:39:40 -76.202833 6.589324 BFGS: 31 16:39:40 -76.919793 5.999421 BFGS: 32 16:39:40 -77.571735 5.284027 BFGS: 33 16:39:40 -78.143059 4.746879 BFGS: 34 16:39:40 -78.627579 4.238997 BFGS: 35 16:39:40 -79.029053 3.759311 BFGS: 36 16:39:41 -79.357578 3.320638 BFGS: 37 16:39:41 -79.625413 2.927246 BFGS: 38 16:39:41 -79.844264 2.577922 BFGS: 39 16:39:41 -80.024116 2.268713 BFGS: 40 16:39:41 -80.173007 1.994717 BFGS: 41 16:39:41 -80.297240 1.751062 BFGS: 42 16:39:41 -80.401714 1.533351 BFGS: 43 16:39:41 -80.490259 1.337821 BFGS: 44 16:39:42 -80.565905 1.161336 BFGS: 45 16:39:42 -80.631095 1.001329 BFGS: 46 16:39:42 -80.687835 0.855705 BFGS: 47 16:39:42 -80.737800 0.822456 BFGS: 48 16:39:42 -80.782403 0.820517 BFGS: 49 16:39:42 -80.822837 0.821451 BFGS: 50 16:39:42 -80.860100 0.824399 BFGS: 51 16:39:42 -80.895016 0.868487 BFGS: 52 16:39:42 -80.928252 0.916716 BFGS: 53 16:39:42 -80.960338 0.958352 BFGS: 54 16:39:42 -80.991695 0.993886 BFGS: 55 16:39:42 -81.022660 1.023646 BFGS: 56 16:39:42 -81.053493 1.047914 BFGS: 57 16:39:43 -81.084387 1.066950 BFGS: 58 16:39:43 -81.115480 1.080982 BFGS: 59 16:39:43 -81.146868 1.090202 BFGS: 60 16:39:43 -81.178612 1.094761 BFGS: 61 16:39:43 -81.210743 1.094765 BFGS: 62 16:39:43 -81.243266 1.090282 BFGS: 63 16:39:43 -81.276159 1.081347 BFGS: 64 16:39:43 -81.309375 1.067979 BFGS: 65 16:39:43 -81.342837 1.050206 BFGS: 66 16:39:43 -81.376437 1.028093 BFGS: 67 16:39:43 -81.410036 1.001788 BFGS: 68 16:39:43 -81.443469 0.971560 BFGS: 69 16:39:43 -81.476551 0.937847 BFGS: 70 16:39:43 -81.509097 0.901280 BFGS: 71 16:39:43 -81.540937 0.908016 BFGS: 72 16:39:43 -81.571943 0.933601 BFGS: 73 16:39:43 -81.602045 0.963695 BFGS: 74 16:39:43 -81.631242 0.997064 BFGS: 75 16:39:44 -81.659594 1.032002 BFGS: 76 16:39:44 -81.687215 1.066610 BFGS: 77 16:39:44 -81.714267 1.099064 BFGS: 78 16:39:44 -81.740982 1.127761 BFGS: 79 16:39:44 -81.767688 1.151362 BFGS: 80 16:39:44 -81.794809 1.168798 BFGS: 81 16:39:44 -81.822857 1.179250 BFGS: 82 16:39:44 -81.851317 1.182183 BFGS: 83 16:39:44 -81.880093 1.178312 BFGS: 84 16:39:44 -81.909418 1.168911 BFGS: 85 16:39:44 -81.939508 1.155404 BFGS: 86 16:39:44 -81.970557 1.139131 BFGS: 87 16:39:44 -82.002717 1.121216 BFGS: 88 16:39:44 -82.036095 1.102513 BFGS: 89 16:39:44 -82.070748 1.083630 BFGS: 90 16:39:44 -82.106690 1.064978 BFGS: 91 16:39:44 -82.143902 1.046838 BFGS: 92 16:39:44 -82.182343 1.029405 BFGS: 93 16:39:44 -82.221954 1.012825 BFGS: 94 16:39:44 -82.262663 0.997219 BFGS: 95 16:39:44 -82.304392 0.982680 BFGS: 96 16:39:44 -82.347056 0.976475 BFGS: 97 16:39:44 -82.390563 1.034169 BFGS: 98 16:39:44 -82.434816 1.094835 BFGS: 99 16:39:45 -82.479709 1.176762 BFGS: 100 16:39:45 -82.525122 1.282417 BFGS: 101 16:39:45 -82.570907 1.390553 BFGS: 102 16:39:45 -82.616900 1.502096 BFGS: 103 16:39:45 -82.662843 1.618223 BFGS: 104 16:39:45 -82.708934 1.738548 BFGS: 105 16:39:45 -82.755483 1.862647 BFGS: 106 16:39:45 -82.802916 1.990049 BFGS: 107 16:39:45 -82.851778 2.120222 BFGS: 108 16:39:45 -82.902735 2.252566 BFGS: 109 16:39:45 -82.956558 2.386394 BFGS: 110 16:39:45 -83.014115 2.520925 BFGS: 111 16:39:45 -83.076334 2.655282 BFGS: 112 16:39:46 -83.144178 2.788520 BFGS: 113 16:39:46 -83.218601 2.919662 BFGS: 114 16:39:46 -83.300530 3.047737 BFGS: 115 16:39:46 -83.390836 3.171830 BFGS: 116 16:39:46 -83.490330 3.291116 BFGS: 117 16:39:46 -83.599754 3.404889 BFGS: 118 16:39:46 -83.719787 3.512574 BFGS: 119 16:39:46 -83.851040 3.613740 BFGS: 120 16:39:46 -83.994066 3.708096 BFGS: 121 16:39:46 -84.149359 3.795488 BFGS: 122 16:39:47 -84.317356 3.875883 BFGS: 123 16:39:47 -84.498442 3.949364 BFGS: 124 16:39:47 -84.692949 4.016103 BFGS: 125 16:39:47 -84.901159 4.076354 BFGS: 126 16:39:47 -85.123302 4.130431 BFGS: 127 16:39:47 -85.359556 4.178695 BFGS: 128 16:39:47 -85.610049 4.221537 BFGS: 129 16:39:47 -85.874854 4.259371 BFGS: 130 16:39:47 -86.153985 4.292620 BFGS: 131 16:39:47 -86.447403 4.321706 BFGS: 132 16:39:47 -86.755004 4.347049 BFGS: 133 16:39:47 -87.076620 4.369054 BFGS: 134 16:39:48 -87.412016 4.388118 BFGS: 135 16:39:48 -87.760885 4.404618 BFGS: 136 16:39:48 -88.122841 4.418920 BFGS: 137 16:39:48 -88.497418 4.431374 BFGS: 138 16:39:48 -88.884058 4.442326 BFGS: 139 16:39:48 -89.282105 4.452113 BFGS: 140 16:39:48 -89.690789 4.461082 BFGS: 141 16:39:48 -90.109212 4.469593 BFGS: 142 16:39:48 -90.536328 4.478037 BFGS: 143 16:39:49 -90.970914 4.486849 BFGS: 144 16:39:49 -91.411537 4.496532 BFGS: 145 16:39:49 -91.856513 4.507683 BFGS: 146 16:39:49 -92.303862 4.521024 BFGS: 147 16:39:49 -92.751253 4.537452 BFGS: 148 16:39:49 -93.195936 4.558096 BFGS: 149 16:39:49 -93.635165 4.583436 BFGS: 150 16:39:49 -94.066250 4.612853 BFGS: 151 16:39:49 -94.486100 4.645697 BFGS: 152 16:39:49 -94.891228 4.681194 BFGS: 153 16:39:49 -95.277799 4.718314 BFGS: 154 16:39:49 -95.641732 4.755565 BFGS: 155 16:39:49 -95.978889 4.790666 BFGS: 156 16:39:49 -96.285406 4.820036 BFGS: 157 16:39:49 -96.558288 4.837931 BFGS: 158 16:39:49 -96.796503 4.834979 BFGS: 159 16:39:49 -97.003119 4.795663 BFGS: 160 16:39:49 -97.184815 4.697224 BFGS: 161 16:39:49 -97.316132 4.566402 BFGS: 162 16:39:49 -97.424986 4.420295 BFGS: 163 16:39:49 -97.525920 4.260690 BFGS: 164 16:39:49 -97.624444 4.086967 BFGS: 165 16:39:49 -97.722525 3.897568 BFGS: 166 16:39:49 -97.820785 3.690158 BFGS: 167 16:39:49 -97.919292 3.461581 BFGS: 168 16:39:49 -98.017873 3.207640 BFGS: 169 16:39:49 -98.116276 2.922579 BFGS: 170 16:39:49 -98.214296 2.892130 BFGS: 171 16:39:49 -98.311967 2.869587 BFGS: 172 16:39:49 -98.410040 2.846014 BFGS: 173 16:39:49 -98.511763 2.819573 BFGS: 174 16:39:49 -98.633895 2.777708 BFGS: 175 16:39:49 -98.745913 2.712629 BFGS: 176 16:39:49 -98.871418 2.634745 BFGS: 177 16:39:49 -98.978660 2.568536 BFGS: 178 16:39:49 -99.078975 2.509674 BFGS: 179 16:39:49 -99.177482 2.455823 BFGS: 180 16:39:49 -99.276246 2.405923 BFGS: 181 16:39:49 -99.376220 2.359277 BFGS: 182 16:39:49 -99.477868 2.369672 BFGS: 183 16:39:49 -99.581420 2.444131 BFGS: 184 16:39:49 -99.686992 2.516801 BFGS: 185 16:39:49 -99.794644 2.588323 BFGS: 186 16:39:49 -99.904410 2.659268 BFGS: 187 16:39:49 -100.016316 2.730173 BFGS: 188 16:39:49 -100.130380 2.801552 BFGS: 189 16:39:49 -100.246623 2.873898 BFGS: 190 16:39:49 -100.364012 2.946979 BFGS: 191 16:39:49 -100.481476 3.020417 BFGS: 192 16:39:49 -100.599181 3.094513 BFGS: 193 16:39:49 -100.717271 3.169513 BFGS: 194 16:39:50 -100.835873 3.245608 BFGS: 195 16:39:50 -100.955097 3.322926 BFGS: 196 16:39:50 -101.075040 3.401532 BFGS: 197 16:39:50 -101.195789 3.481418 BFGS: 198 16:39:50 -101.317424 3.562497 BFGS: 199 16:39:50 -101.440019 3.644592 BFGS: 200 16:39:50 -101.563643 3.727425 BFGS: 201 16:39:50 -101.688364 3.810598 BFGS: 202 16:39:50 -101.814256 3.893575 BFGS: 203 16:39:50 -101.941396 3.975658 BFGS: 204 16:39:50 -102.069877 4.055956 BFGS: 205 16:39:50 -102.199816 4.133344 BFGS: 206 16:39:50 -102.331366 4.206418 BFGS: 207 16:39:50 -102.464735 4.273431 BFGS: 208 16:39:50 -102.600214 4.332223 BFGS: 209 16:39:50 -102.738206 4.380128 BFGS: 210 16:39:50 -102.879281 4.413861 BFGS: 211 16:39:50 -103.024227 4.429387 BFGS: 212 16:39:50 -103.174140 4.421759 BFGS: 213 16:39:50 -103.330520 4.384918 BFGS: 214 16:39:50 -103.495416 4.311439 BFGS: 215 16:39:50 -103.671627 4.192182 BFGS: 216 16:39:50 -103.863011 4.015719 BFGS: 217 16:39:50 -104.075040 3.767312 BFGS: 218 16:39:50 -104.315889 3.426766 BFGS: 219 16:39:50 -104.598910 2.963258 BFGS: 220 16:39:50 -104.949434 2.469563 BFGS: 221 16:39:50 -105.427268 2.411721 BFGS: 222 16:39:50 -105.626056 2.302741 BFGS: 223 16:39:50 -105.771590 2.173447 BFGS: 224 16:39:50 -105.889698 2.036299 BFGS: 225 16:39:50 -105.988829 1.895304 BFGS: 226 16:39:50 -106.072841 1.883356 BFGS: 227 16:39:50 -106.144026 2.050733 BFGS: 228 16:39:50 -106.204310 2.229484 BFGS: 229 16:39:50 -106.255712 2.420480 BFGS: 230 16:39:50 -106.300251 2.622037 BFGS: 231 16:39:51 -106.339523 2.830122 BFGS: 232 16:39:51 -106.374499 3.039620 BFGS: 233 16:39:51 -106.405732 3.245785 BFGS: 234 16:39:51 -106.433597 3.444909 BFGS: 235 16:39:51 -106.458388 3.634337 BFGS: 236 16:39:51 -106.480356 3.812213 BFGS: 237 16:39:51 -106.499724 3.977109 BFGS: 238 16:39:51 -106.516716 4.127614 BFGS: 239 16:39:51 -106.531626 4.261799 BFGS: 240 16:39:51 -106.544961 4.376459 BFGS: 241 16:39:51 -106.557772 4.465977 BFGS: 242 16:39:51 -106.572233 4.521195 BFGS: 243 16:39:51 -106.592003 4.530127 BFGS: 244 16:39:51 -106.621530 4.480501 BFGS: 245 16:39:51 -106.665152 4.360050 BFGS: 246 16:39:51 -106.726530 4.416268 BFGS: 247 16:39:51 -106.796215 4.411169 BFGS: 248 16:39:51 -106.861204 4.352665 BFGS: 249 16:39:51 -106.920616 4.261476 BFGS: 250 16:39:51 -106.973163 4.142616 BFGS: 251 16:39:51 -107.016819 3.990069 BFGS: 252 16:39:51 -107.045032 3.803799 BFGS: 253 16:39:51 -107.055875 3.708567 BFGS: 254 16:39:51 -107.067656 3.547245 BFGS: 255 16:39:51 -107.071280 3.510905 BFGS: 256 16:39:51 -107.073319 3.491296 BFGS: 257 16:39:51 -107.073659 3.503466 BFGS: 258 16:39:51 -107.074732 3.558540 BFGS: 259 16:39:51 -107.075370 3.582374 BFGS: 260 16:39:51 -107.077565 3.635825 BFGS: 261 16:39:51 -107.081266 3.684388 BFGS: 262 16:39:51 -107.091172 3.752454 BFGS: 263 16:39:51 -107.108087 3.805246 BFGS: 264 16:39:51 -107.134936 3.843652 BFGS: 265 16:39:51 -107.173156 3.869454 BFGS: 266 16:39:51 -107.223161 3.884050 BFGS: 267 16:39:51 -107.284821 3.888404 BFGS: 268 16:39:51 -107.357756 3.883098 BFGS: 269 16:39:51 -107.441486 3.868393 BFGS: 270 16:39:51 -107.535489 3.844284 BFGS: 271 16:39:52 -107.639223 3.810544 BFGS: 272 16:39:52 -107.752112 3.766772 BFGS: 273 16:39:52 -107.873525 3.712433 BFGS: 274 16:39:52 -108.002749 3.646896 BFGS: 275 16:39:52 -108.138974 3.569464 BFGS: 276 16:39:52 -108.281273 3.479406 BFGS: 277 16:39:52 -108.428606 3.375970 BFGS: 278 16:39:52 -108.579822 3.314190 BFGS: 279 16:39:52 -108.733683 3.249250 BFGS: 280 16:39:52 -108.888882 3.163519 BFGS: 281 16:39:52 -109.044066 3.055336 BFGS: 282 16:39:52 -109.197853 2.922740 BFGS: 283 16:39:52 -109.348825 2.763296 BFGS: 284 16:39:52 -109.495516 2.573792 BFGS: 285 16:39:52 -109.636340 2.349706 BFGS: 286 16:39:52 -109.769476 2.084176 BFGS: 287 16:39:52 -109.892593 1.765706 BFGS: 288 16:39:52 -110.002205 1.371857 BFGS: 289 16:39:52 -110.085386 0.894437 BFGS: 290 16:39:52 -110.127423 0.369404 BFGS: 291 16:39:52 -110.135077 0.194523 BFGS: 292 16:39:52 -110.139923 0.178121 BFGS: 293 16:39:52 -110.142674 0.147494 BFGS: 294 16:39:52 -110.143714 0.092143 BFGS: 295 16:39:52 -110.144054 0.052671 BFGS: 296 16:39:52 -110.144215 0.014655 BFGS: 297 16:39:52 -110.144232 0.004995 BFGS: 298 16:39:52 -110.144234 0.000558 BFGS: 299 16:39:52 -110.144234 0.000108 BFGS: 300 16:39:52 -110.144234 0.000031 BFGS: 301 16:39:52 -110.144234 0.000004 BFGS: 302 16:39:52 -110.144234 0.000000 BFGS: 303 16:39:52 -110.144234 0.000000 Minimization converged after 303 steps. Maximum force component: 1.2880759514555251e-08 eV/Angstrom Maximum stress component: 5.930694798375541e-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([[5.621106785583929, -7.86732488952951e-36, 0.0], [4.83861347893487e-35, 3.4519486707373503, 0.0], [0.0, 0.0, 4.868021272734885]]) forces = [[-2.21713569e-30 4.08466103e-30 -1.28807595e-08] [-7.20569100e-30 1.36155368e-30 -1.28807595e-08] [ 4.43427139e-30 -6.80776838e-31 1.28807595e-08] [ 2.21713569e-30 5.44621471e-30 1.28807595e-08] [ 3.32570354e-30 -4.08466103e-30 1.28807595e-08] [ 1.90849650e-65 1.36155368e-30 1.28807595e-08] [-2.21713569e-30 6.80776838e-31 -1.28807595e-08] [ 3.87998746e-30 -6.80776838e-30 -1.28807595e-08] [ 1.50773312e-44 1.07564230e-09 -8.07190198e-09] [-1.50773312e-44 -1.07564230e-09 -8.07190198e-09] [-1.10856785e-30 1.07564230e-09 8.07190198e-09] [ 1.10856785e-30 -1.07564230e-09 8.07190198e-09] [ 1.50773312e-44 1.07564230e-09 -8.07190198e-09] [-1.50773312e-44 -1.07564230e-09 -8.07190198e-09] [ 1.50773312e-44 1.07564230e-09 8.07190198e-09] [-1.50773312e-44 -1.07564230e-09 8.07190198e-09]] stress = [ 5.29690317e-10 -3.72823371e-10 5.93069480e-10 0.00000000e+00 0.00000000e+00 -6.01004032e-43] energy per atom = -6.884014606218107 =============================================== 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.