element(s): ['C'] AFLOW prototype label: A_hP2_191_c Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['2.4677', '1.6162824'] Parameter values for parameter set 1: ['2.4647', '1.3417049'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.33333333 0.66666667 0. ]] spacegroup = 191 cell = [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 3.9885]] ========================================= Step Time Energy fmax BFGS: 0 14:43:31 217.592911 274.3615 BFGS: 1 14:43:31 192.155616 230.9065 BFGS: 2 14:43:31 175.999872 205.9470 BFGS: 3 14:43:31 163.565187 187.3585 BFGS: 4 14:43:31 152.334479 170.8886 BFGS: 5 14:43:31 141.933654 155.8328 BFGS: 6 14:43:31 132.107359 141.7516 BFGS: 7 14:43:31 122.730461 128.4344 BFGS: 8 14:43:31 113.729054 115.9300 BFGS: 9 14:43:31 105.345411 104.6652 BFGS: 10 14:43:31 97.558367 94.4331 BFGS: 11 14:43:31 90.339944 85.1083 BFGS: 12 14:43:31 83.537997 76.5498 BFGS: 13 14:43:31 77.036496 68.5233 BFGS: 14 14:43:31 70.826245 61.0874 BFGS: 15 14:43:31 65.106982 54.3904 BFGS: 16 14:43:31 59.761306 48.2646 BFGS: 17 14:43:31 54.920440 42.9614 BFGS: 18 14:43:31 50.614251 38.3666 BFGS: 19 14:43:31 46.776462 34.3647 BFGS: 20 14:43:31 43.349658 30.8630 BFGS: 21 14:43:31 40.283849 27.7851 BFGS: 22 14:43:31 37.534774 25.1064 BFGS: 23 14:43:31 35.058641 22.7838 BFGS: 24 14:43:31 32.818257 20.7420 BFGS: 25 14:43:31 30.780159 18.9867 BFGS: 26 14:43:31 28.919613 17.4175 BFGS: 27 14:43:31 27.215893 16.0280 BFGS: 28 14:43:31 25.647208 14.7828 BFGS: 29 14:43:31 24.199842 13.6575 BFGS: 30 14:43:31 22.862527 12.6368 BFGS: 31 14:43:31 21.625355 11.7080 BFGS: 32 14:43:31 20.479587 10.8599 BFGS: 33 14:43:31 19.417483 10.0831 BFGS: 34 14:43:31 18.429776 9.4217 BFGS: 35 14:43:31 17.507169 8.8190 BFGS: 36 14:43:31 16.644432 8.2637 BFGS: 37 14:43:31 15.836907 7.7506 BFGS: 38 14:43:31 15.080425 7.2753 BFGS: 39 14:43:31 14.371183 6.8349 BFGS: 40 14:43:31 13.704945 6.4271 BFGS: 41 14:43:31 13.078402 6.0468 BFGS: 42 14:43:31 12.488941 5.6913 BFGS: 43 14:43:31 11.933080 5.3898 BFGS: 44 14:43:31 11.405548 5.1206 BFGS: 45 14:43:31 10.904368 4.8682 BFGS: 46 14:43:31 10.427926 4.6311 BFGS: 47 14:43:31 9.974753 4.4079 BFGS: 48 14:43:31 9.543503 4.1975 BFGS: 49 14:43:31 9.132945 3.9988 BFGS: 50 14:43:31 8.741947 3.8109 BFGS: 51 14:43:31 8.369467 3.6328 BFGS: 52 14:43:31 8.014543 3.4639 BFGS: 53 14:43:32 7.676232 3.3035 BFGS: 54 14:43:32 7.353574 3.1509 BFGS: 55 14:43:32 7.045808 3.0056 BFGS: 56 14:43:32 6.752232 2.8670 BFGS: 57 14:43:32 6.472192 2.7348 BFGS: 58 14:43:32 6.205078 2.6084 BFGS: 59 14:43:32 5.950321 2.4876 BFGS: 60 14:43:32 5.707388 2.3719 BFGS: 61 14:43:32 5.475778 2.2611 BFGS: 62 14:43:32 5.255023 2.1548 BFGS: 63 14:43:32 5.044681 2.0528 BFGS: 64 14:43:32 4.844337 1.9548 BFGS: 65 14:43:32 4.653599 1.8606 BFGS: 66 14:43:32 4.472098 1.7700 BFGS: 67 14:43:32 4.299484 1.6828 BFGS: 68 14:43:32 4.135253 1.6055 BFGS: 69 14:43:32 3.978134 1.5373 BFGS: 70 14:43:32 3.827720 1.4714 BFGS: 71 14:43:32 3.683767 1.4080 BFGS: 72 14:43:32 3.546049 1.3468 BFGS: 73 14:43:32 3.414346 1.2876 BFGS: 74 14:43:32 3.288452 1.2306 BFGS: 75 14:43:32 3.168170 1.1754 BFGS: 76 14:43:32 3.053312 1.1221 BFGS: 77 14:43:32 2.943700 1.0705 BFGS: 78 14:43:32 2.839164 1.0205 BFGS: 79 14:43:32 2.739539 0.9722 BFGS: 80 14:43:32 2.644671 0.9254 BFGS: 81 14:43:32 2.554410 0.8800 BFGS: 82 14:43:32 2.468615 0.8361 BFGS: 83 14:43:32 2.387149 0.7935 BFGS: 84 14:43:32 2.309579 0.7629 BFGS: 85 14:43:32 2.234347 0.7418 BFGS: 86 14:43:32 2.161193 0.7214 BFGS: 87 14:43:32 2.090056 0.7015 BFGS: 88 14:43:32 2.020874 0.6822 BFGS: 89 14:43:32 1.953592 0.6635 BFGS: 90 14:43:32 1.888154 0.6453 BFGS: 91 14:43:32 1.824508 0.6277 BFGS: 92 14:43:32 1.762603 0.6105 BFGS: 93 14:43:32 1.702391 0.5938 BFGS: 94 14:43:32 1.643826 0.5776 BFGS: 95 14:43:32 1.586862 0.5618 BFGS: 96 14:43:32 1.531457 0.5464 BFGS: 97 14:43:32 1.477569 0.5314 BFGS: 98 14:43:32 1.425158 0.5168 BFGS: 99 14:43:32 1.374187 0.5026 BFGS: 100 14:43:32 1.324617 0.4888 BFGS: 101 14:43:32 1.276414 0.4753 BFGS: 102 14:43:32 1.229542 0.4622 BFGS: 103 14:43:32 1.183969 0.4493 BFGS: 104 14:43:32 1.139663 0.4368 BFGS: 105 14:43:32 1.096592 0.4246 BFGS: 106 14:43:32 1.054726 0.4127 BFGS: 107 14:43:32 1.014037 0.4011 BFGS: 108 14:43:32 0.974496 0.3898 BFGS: 109 14:43:32 0.936076 0.3787 BFGS: 110 14:43:32 0.898751 0.3679 BFGS: 111 14:43:32 0.862495 0.3573 BFGS: 112 14:43:32 0.827284 0.3470 BFGS: 113 14:43:32 0.793094 0.3369 BFGS: 114 14:43:32 0.759901 0.3270 BFGS: 115 14:43:32 0.727683 0.3174 BFGS: 116 14:43:32 0.696418 0.3080 BFGS: 117 14:43:32 0.666086 0.2987 BFGS: 118 14:43:32 0.636665 0.2897 BFGS: 119 14:43:32 0.608135 0.2809 BFGS: 120 14:43:32 0.580478 0.2723 BFGS: 121 14:43:32 0.553674 0.2638 BFGS: 122 14:43:32 0.527705 0.2556 BFGS: 123 14:43:32 0.502553 0.2475 BFGS: 124 14:43:32 0.478201 0.2396 BFGS: 125 14:43:32 0.454633 0.2318 BFGS: 126 14:43:32 0.431831 0.2242 BFGS: 127 14:43:32 0.409779 0.2168 BFGS: 128 14:43:32 0.388464 0.2095 BFGS: 129 14:43:32 0.367868 0.2024 BFGS: 130 14:43:32 0.347978 0.1954 BFGS: 131 14:43:32 0.328779 0.1886 BFGS: 132 14:43:32 0.310258 0.1819 BFGS: 133 14:43:32 0.292400 0.1753 BFGS: 134 14:43:32 0.275193 0.1689 BFGS: 135 14:43:32 0.258624 0.1625 BFGS: 136 14:43:32 0.242680 0.1564 BFGS: 137 14:43:32 0.227349 0.1503 BFGS: 138 14:43:32 0.212619 0.1443 BFGS: 139 14:43:32 0.198478 0.1385 BFGS: 140 14:43:32 0.184915 0.1328 BFGS: 141 14:43:32 0.171918 0.1272 BFGS: 142 14:43:32 0.159478 0.1217 BFGS: 143 14:43:32 0.147584 0.1163 BFGS: 144 14:43:32 0.136225 0.1110 BFGS: 145 14:43:32 0.125391 0.1057 BFGS: 146 14:43:32 0.115072 0.1006 BFGS: 147 14:43:32 0.105259 0.0956 BFGS: 148 14:43:32 0.095942 0.0907 BFGS: 149 14:43:32 0.087113 0.0859 BFGS: 150 14:43:32 0.078762 0.0811 BFGS: 151 14:43:32 0.070881 0.0765 BFGS: 152 14:43:32 0.063461 0.0719 BFGS: 153 14:43:32 0.056493 0.0674 BFGS: 154 14:43:32 0.049970 0.0630 BFGS: 155 14:43:32 0.043884 0.0587 BFGS: 156 14:43:32 0.038226 0.0545 BFGS: 157 14:43:32 0.032990 0.0503 BFGS: 158 14:43:32 0.028168 0.0462 BFGS: 159 14:43:32 0.023752 0.0422 BFGS: 160 14:43:32 0.019735 0.0382 BFGS: 161 14:43:32 0.016111 0.0343 BFGS: 162 14:43:32 0.012872 0.0305 BFGS: 163 14:43:32 0.010013 0.0267 BFGS: 164 14:43:32 0.007525 0.0230 BFGS: 165 14:43:32 0.005404 0.0194 BFGS: 166 14:43:32 0.003642 0.0158 BFGS: 167 14:43:32 0.002234 0.0123 BFGS: 168 14:43:32 0.001173 0.0089 BFGS: 169 14:43:32 0.000454 0.0055 BFGS: 170 14:43:32 0.000071 0.0022 BFGS: 171 14:43:32 0.000000 0.0000 BFGS: 172 14:43:32 0.000000 0.0000 BFGS: 173 14:43:32 0.000000 0.0000 Minimization converged after 173 steps. Maximum force component: 2.942183110612013e-32 eV/Angstrom Maximum stress component: 8.311211588966653e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C'] basis = [[0.33333333 0.66666667 0. ] [0.66666666 0.33333334 0. ]] cellpar = Cell([[12.730573435387488, -3.968317244160991e-17, -6.833559537168611e-34], [-6.365286717693744, 11.024999999788902, 3.5987960547770018e-34], [-5.869899430966891e-34, -3.7481591814841725e-33, 11.415670961597032]]) forces = [[ 2.94218311e-32 -5.66223404e-33 -1.58866285e-66] [-2.94218311e-32 5.66223404e-33 1.58866285e-66]] stress = [-8.31121159e-14 -8.31121159e-14 -1.83597221e-80 -2.72885791e-47 -4.27359691e-48 -1.35030215e-29] energy per atom = 0.0 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.33333333 0.66666667 0. ]] spacegroup = 191 cell = [[2.4647, 0, 0], [-1.23235, 2.1344928127075, 0], [0, 0, 3.3069]] ========================================= Step Time Energy fmax BFGS: 0 14:43:33 235.116430 284.3350 BFGS: 1 14:43:33 208.560614 239.7837 BFGS: 2 14:43:33 194.333849 218.9595 BFGS: 3 14:43:33 180.192947 198.4681 BFGS: 4 14:43:33 168.176870 181.5785 BFGS: 5 14:43:33 157.705129 167.1687 BFGS: 6 14:43:33 148.435848 154.6519 BFGS: 7 14:43:33 140.157222 143.6583 BFGS: 8 14:43:33 132.530542 133.7010 BFGS: 9 14:43:33 125.416365 124.5047 BFGS: 10 14:43:33 118.698003 115.9756 BFGS: 11 14:43:33 112.271540 107.8977 BFGS: 12 14:43:33 106.097561 100.1797 BFGS: 13 14:43:33 100.156394 92.8506 BFGS: 14 14:43:33 94.489954 85.9720 BFGS: 15 14:43:33 89.108377 79.6293 BFGS: 16 14:43:33 84.023815 73.7416 BFGS: 17 14:43:33 79.220856 68.2456 BFGS: 18 14:43:33 74.654112 63.0753 BFGS: 19 14:43:33 70.292253 58.1852 BFGS: 20 14:43:33 66.112500 53.5417 BFGS: 21 14:43:33 62.094101 49.1892 BFGS: 22 14:43:33 58.298170 45.1866 BFGS: 23 14:43:33 54.713362 41.4580 BFGS: 24 14:43:33 51.311410 37.9634 BFGS: 25 14:43:33 48.070157 34.7043 BFGS: 26 14:43:33 45.009467 31.7146 BFGS: 27 14:43:33 42.162313 28.9769 BFGS: 28 14:43:33 39.499289 26.4544 BFGS: 29 14:43:33 36.994338 24.1839 BFGS: 30 14:43:33 34.620059 22.0621 BFGS: 31 14:43:33 32.364130 20.1159 BFGS: 32 14:43:33 30.318489 18.4096 BFGS: 33 14:43:33 28.458257 16.8956 BFGS: 34 14:43:33 26.758646 15.5408 BFGS: 35 14:43:33 25.202568 14.3177 BFGS: 36 14:43:33 23.775897 13.2097 BFGS: 37 14:43:33 22.462702 12.2307 BFGS: 38 14:43:33 21.247191 11.3387 BFGS: 39 14:43:33 20.121049 10.5230 BFGS: 40 14:43:33 19.076578 9.7946 BFGS: 41 14:43:33 18.103105 9.1623 BFGS: 42 14:43:33 17.193794 8.5806 BFGS: 43 14:43:33 16.343644 8.0439 BFGS: 44 14:43:33 15.548173 7.5474 BFGS: 45 14:43:33 14.803354 7.0869 BFGS: 46 14:43:33 14.105555 6.6587 BFGS: 47 14:43:33 13.451495 6.2597 BFGS: 48 14:43:33 12.838202 5.8870 BFGS: 49 14:43:33 12.262166 5.5474 BFGS: 50 14:43:33 11.717296 5.2683 BFGS: 51 14:43:33 11.199927 5.0070 BFGS: 52 14:43:33 10.708354 4.7618 BFGS: 53 14:43:33 10.241024 4.5312 BFGS: 54 14:43:33 9.796521 4.3140 BFGS: 55 14:43:33 9.373546 4.1090 BFGS: 56 14:43:33 8.970907 3.9154 BFGS: 57 14:43:33 8.587510 3.7320 BFGS: 58 14:43:33 8.222343 3.5583 BFGS: 59 14:43:33 7.874475 3.3933 BFGS: 60 14:43:33 7.543003 3.2365 BFGS: 61 14:43:33 7.226873 3.0873 BFGS: 62 14:43:33 6.925308 2.9451 BFGS: 63 14:43:33 6.637629 2.8095 BFGS: 64 14:43:33 6.363202 2.6800 BFGS: 65 14:43:33 6.101437 2.5562 BFGS: 66 14:43:33 5.851782 2.4378 BFGS: 67 14:43:33 5.613718 2.3243 BFGS: 68 14:43:33 5.386760 2.2156 BFGS: 69 14:43:33 5.170452 2.1113 BFGS: 70 14:43:33 4.964365 2.0111 BFGS: 71 14:43:33 4.768094 1.9149 BFGS: 72 14:43:33 4.581259 1.8224 BFGS: 73 14:43:33 4.403499 1.7334 BFGS: 74 14:43:33 4.234473 1.6477 BFGS: 75 14:43:33 4.073328 1.5768 BFGS: 76 14:43:33 3.919030 1.5096 BFGS: 77 14:43:33 3.771325 1.4449 BFGS: 78 14:43:33 3.629977 1.3824 BFGS: 79 14:43:33 3.494762 1.3222 BFGS: 80 14:43:33 3.365468 1.2640 BFGS: 81 14:43:33 3.241892 1.2078 BFGS: 82 14:43:34 3.123843 1.1535 BFGS: 83 14:43:34 3.011136 1.1010 BFGS: 84 14:43:34 2.903596 1.0501 BFGS: 85 14:43:34 2.801057 1.0009 BFGS: 86 14:43:34 2.703358 0.9533 BFGS: 87 14:43:34 2.610348 0.9071 BFGS: 88 14:43:34 2.521881 0.8624 BFGS: 89 14:43:34 2.437816 0.8191 BFGS: 90 14:43:34 2.358020 0.7770 BFGS: 91 14:43:34 2.281534 0.7541 BFGS: 92 14:43:34 2.207166 0.7333 BFGS: 93 14:43:34 2.134849 0.7131 BFGS: 94 14:43:34 2.064521 0.6935 BFGS: 95 14:43:34 1.996123 0.6745 BFGS: 96 14:43:34 1.929600 0.6560 BFGS: 97 14:43:34 1.864897 0.6381 BFGS: 98 14:43:34 1.801962 0.6207 BFGS: 99 14:43:34 1.740748 0.6037 BFGS: 100 14:43:34 1.681205 0.5872 BFGS: 101 14:43:34 1.623288 0.5712 BFGS: 102 14:43:34 1.566954 0.5556 BFGS: 103 14:43:34 1.512159 0.5404 BFGS: 104 14:43:34 1.458864 0.5256 BFGS: 105 14:43:34 1.407029 0.5112 BFGS: 106 14:43:34 1.356616 0.4971 BFGS: 107 14:43:34 1.307590 0.4835 BFGS: 108 14:43:34 1.259914 0.4701 BFGS: 109 14:43:34 1.213554 0.4571 BFGS: 110 14:43:34 1.168479 0.4444 BFGS: 111 14:43:34 1.124657 0.4321 BFGS: 112 14:43:34 1.082056 0.4200 BFGS: 113 14:43:34 1.040648 0.4082 BFGS: 114 14:43:34 1.000404 0.3967 BFGS: 115 14:43:34 0.961296 0.3855 BFGS: 116 14:43:34 0.923297 0.3745 BFGS: 117 14:43:34 0.886382 0.3638 BFGS: 118 14:43:34 0.850525 0.3534 BFGS: 119 14:43:34 0.815702 0.3431 BFGS: 120 14:43:34 0.781889 0.3332 BFGS: 121 14:43:34 0.749064 0.3234 BFGS: 122 14:43:34 0.717204 0.3138 BFGS: 123 14:43:34 0.686288 0.3045 BFGS: 124 14:43:34 0.656295 0.2954 BFGS: 125 14:43:34 0.627205 0.2865 BFGS: 126 14:43:34 0.598998 0.2777 BFGS: 127 14:43:34 0.571654 0.2692 BFGS: 128 14:43:34 0.545156 0.2608 BFGS: 129 14:43:34 0.519485 0.2526 BFGS: 130 14:43:34 0.494623 0.2446 BFGS: 131 14:43:34 0.470554 0.2368 BFGS: 132 14:43:34 0.447261 0.2291 BFGS: 133 14:43:34 0.424728 0.2216 BFGS: 134 14:43:34 0.402938 0.2142 BFGS: 135 14:43:34 0.381878 0.2070 BFGS: 136 14:43:34 0.361531 0.1999 BFGS: 137 14:43:34 0.341884 0.1930 BFGS: 138 14:43:34 0.322922 0.1862 BFGS: 139 14:43:34 0.304631 0.1796 BFGS: 140 14:43:34 0.286998 0.1731 BFGS: 141 14:43:34 0.270011 0.1667 BFGS: 142 14:43:34 0.253655 0.1604 BFGS: 143 14:43:34 0.237920 0.1543 BFGS: 144 14:43:34 0.222792 0.1483 BFGS: 145 14:43:34 0.208260 0.1424 BFGS: 146 14:43:34 0.194312 0.1366 BFGS: 147 14:43:34 0.180938 0.1309 BFGS: 148 14:43:34 0.168126 0.1253 BFGS: 149 14:43:34 0.155865 0.1199 BFGS: 150 14:43:34 0.144146 0.1145 BFGS: 151 14:43:34 0.132957 0.1093 BFGS: 152 14:43:34 0.122290 0.1041 BFGS: 153 14:43:34 0.112133 0.0990 BFGS: 154 14:43:34 0.102479 0.0941 BFGS: 155 14:43:34 0.093317 0.0892 BFGS: 156 14:43:34 0.084638 0.0844 BFGS: 157 14:43:34 0.076434 0.0797 BFGS: 158 14:43:34 0.068696 0.0751 BFGS: 159 14:43:34 0.061416 0.0705 BFGS: 160 14:43:34 0.054585 0.0661 BFGS: 161 14:43:34 0.048195 0.0617 BFGS: 162 14:43:34 0.042238 0.0574 BFGS: 163 14:43:34 0.036708 0.0532 BFGS: 164 14:43:34 0.031595 0.0491 BFGS: 165 14:43:34 0.026893 0.0450 BFGS: 166 14:43:34 0.022594 0.0410 BFGS: 167 14:43:34 0.018692 0.0371 BFGS: 168 14:43:34 0.015179 0.0332 BFGS: 169 14:43:34 0.012049 0.0294 BFGS: 170 14:43:34 0.009296 0.0257 BFGS: 171 14:43:34 0.006912 0.0220 BFGS: 172 14:43:34 0.004891 0.0184 BFGS: 173 14:43:34 0.003227 0.0149 BFGS: 174 14:43:34 0.001915 0.0114 BFGS: 175 14:43:34 0.000948 0.0080 BFGS: 176 14:43:34 0.000320 0.0046 BFGS: 177 14:43:34 0.000026 0.0013 BFGS: 178 14:43:34 0.000000 0.0000 BFGS: 179 14:43:34 0.000000 0.0000 BFGS: 180 14:43:34 0.000000 0.0000 Minimization converged after 180 steps. Maximum force component: 3.269092345177568e-32 eV/Angstrom Maximum stress component: 1.1395073930666142e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C'] basis = [[3.33333330e-01 6.66666670e-01 8.24119498e-35] [6.66666663e-01 3.33333337e-01 0.00000000e+00]] cellpar = Cell([[12.730573435594305, -5.864307817582457e-17, 6.882401185303345e-34], [-6.365286717797153, 11.024999999968008, -4.6121956491141757e-35], [-5.001326105350799e-34, 1.363157740034083e-35, 12.61864098552027]]) forces = [[ 3.26909235e-32 -1.13244681e-32 1.46124382e-66] [-3.26909235e-32 1.13244681e-32 -1.46124382e-66]] stress = [-1.13950739e-14 -1.13950739e-14 -6.10994354e-83 1.23097909e-50 -4.51637231e-49 -3.10524913e-30] energy per atom = 0.0 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1