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 15:35:20 217.592911 274.361541 BFGS: 1 15:35:20 192.155616 230.906503 BFGS: 2 15:35:20 175.999872 205.946995 BFGS: 3 15:35:20 163.565187 187.358463 BFGS: 4 15:35:20 152.334479 170.888591 BFGS: 5 15:35:20 141.933654 155.832796 BFGS: 6 15:35:20 132.107359 141.751560 BFGS: 7 15:35:20 122.730461 128.434449 BFGS: 8 15:35:20 113.729054 115.929984 BFGS: 9 15:35:20 105.345411 104.665224 BFGS: 10 15:35:20 97.558367 94.433067 BFGS: 11 15:35:20 90.339944 85.108320 BFGS: 12 15:35:20 83.537997 76.549790 BFGS: 13 15:35:20 77.036496 68.523335 BFGS: 14 15:35:20 70.826245 61.087385 BFGS: 15 15:35:20 65.106982 54.390356 BFGS: 16 15:35:20 59.761306 48.264617 BFGS: 17 15:35:20 54.920440 42.961423 BFGS: 18 15:35:20 50.614251 38.366624 BFGS: 19 15:35:20 46.776462 34.364666 BFGS: 20 15:35:20 43.349658 30.862961 BFGS: 21 15:35:21 40.283849 27.785068 BFGS: 22 15:35:21 37.534774 25.106399 BFGS: 23 15:35:21 35.058641 22.783834 BFGS: 24 15:35:21 32.818257 20.742034 BFGS: 25 15:35:21 30.780159 18.986664 BFGS: 26 15:35:21 28.919613 17.417511 BFGS: 27 15:35:21 27.215893 16.028050 BFGS: 28 15:35:21 25.647208 14.782830 BFGS: 29 15:35:21 24.199842 13.657473 BFGS: 30 15:35:21 22.862527 12.636826 BFGS: 31 15:35:21 21.625355 11.707977 BFGS: 32 15:35:21 20.479587 10.859889 BFGS: 33 15:35:21 19.417483 10.083093 BFGS: 34 15:35:21 18.429776 9.421744 BFGS: 35 15:35:21 17.507169 8.819010 BFGS: 36 15:35:21 16.644432 8.263668 BFGS: 37 15:35:21 15.836907 7.750584 BFGS: 38 15:35:21 15.080425 7.275296 BFGS: 39 15:35:21 14.371183 6.834859 BFGS: 40 15:35:21 13.704945 6.427126 BFGS: 41 15:35:21 13.078402 6.046808 BFGS: 42 15:35:21 12.488941 5.691289 BFGS: 43 15:35:21 11.933080 5.389791 BFGS: 44 15:35:21 11.405548 5.120591 BFGS: 45 15:35:21 10.904368 4.868187 BFGS: 46 15:35:21 10.427926 4.631072 BFGS: 47 15:35:21 9.974753 4.407909 BFGS: 48 15:35:21 9.543503 4.197510 BFGS: 49 15:35:21 9.132945 3.998813 BFGS: 50 15:35:21 8.741947 3.810871 BFGS: 51 15:35:21 8.369467 3.632835 BFGS: 52 15:35:21 8.014543 3.463942 BFGS: 53 15:35:21 7.676232 3.303505 BFGS: 54 15:35:21 7.353574 3.150905 BFGS: 55 15:35:21 7.045808 3.005583 BFGS: 56 15:35:21 6.752232 2.867030 BFGS: 57 15:35:21 6.472192 2.734788 BFGS: 58 15:35:21 6.205078 2.608436 BFGS: 59 15:35:21 5.950321 2.487593 BFGS: 60 15:35:21 5.707388 2.371910 BFGS: 61 15:35:21 5.475778 2.261067 BFGS: 62 15:35:21 5.255023 2.154773 BFGS: 63 15:35:21 5.044681 2.052758 BFGS: 64 15:35:21 4.844337 1.954774 BFGS: 65 15:35:21 4.653599 1.860594 BFGS: 66 15:35:21 4.472098 1.770007 BFGS: 67 15:35:21 4.299484 1.682817 BFGS: 68 15:35:21 4.135253 1.605549 BFGS: 69 15:35:21 3.978134 1.537255 BFGS: 70 15:35:21 3.827720 1.471443 BFGS: 71 15:35:21 3.683767 1.407982 BFGS: 72 15:35:21 3.546049 1.346754 BFGS: 73 15:35:21 3.414346 1.287648 BFGS: 74 15:35:21 3.288452 1.230560 BFGS: 75 15:35:21 3.168170 1.175393 BFGS: 76 15:35:21 3.053312 1.122056 BFGS: 77 15:35:21 2.943700 1.070466 BFGS: 78 15:35:21 2.839164 1.020542 BFGS: 79 15:35:21 2.739539 0.972210 BFGS: 80 15:35:21 2.644671 0.925400 BFGS: 81 15:35:21 2.554410 0.880046 BFGS: 82 15:35:21 2.468615 0.836087 BFGS: 83 15:35:21 2.387149 0.793464 BFGS: 84 15:35:21 2.309579 0.762928 BFGS: 85 15:35:21 2.234347 0.741821 BFGS: 86 15:35:21 2.161193 0.721353 BFGS: 87 15:35:21 2.090056 0.701496 BFGS: 88 15:35:21 2.020874 0.682223 BFGS: 89 15:35:21 1.953592 0.663510 BFGS: 90 15:35:21 1.888154 0.645334 BFGS: 91 15:35:21 1.824508 0.627672 BFGS: 92 15:35:21 1.762603 0.610505 BFGS: 93 15:35:21 1.702391 0.593811 BFGS: 94 15:35:21 1.643826 0.577574 BFGS: 95 15:35:21 1.586862 0.561775 BFGS: 96 15:35:21 1.531457 0.546398 BFGS: 97 15:35:21 1.477569 0.531427 BFGS: 98 15:35:21 1.425158 0.516848 BFGS: 99 15:35:21 1.374187 0.502645 BFGS: 100 15:35:21 1.324617 0.488806 BFGS: 101 15:35:21 1.276414 0.475317 BFGS: 102 15:35:21 1.229542 0.462167 BFGS: 103 15:35:21 1.183969 0.449344 BFGS: 104 15:35:21 1.139663 0.436837 BFGS: 105 15:35:21 1.096592 0.424635 BFGS: 106 15:35:21 1.054726 0.412728 BFGS: 107 15:35:21 1.014037 0.401106 BFGS: 108 15:35:21 0.974496 0.389760 BFGS: 109 15:35:21 0.936076 0.378682 BFGS: 110 15:35:21 0.898751 0.367862 BFGS: 111 15:35:21 0.862495 0.357294 BFGS: 112 15:35:21 0.827284 0.346968 BFGS: 113 15:35:21 0.793094 0.336878 BFGS: 114 15:35:21 0.759901 0.327016 BFGS: 115 15:35:21 0.727683 0.317376 BFGS: 116 15:35:21 0.696418 0.307951 BFGS: 117 15:35:21 0.666086 0.298734 BFGS: 118 15:35:21 0.636665 0.289720 BFGS: 119 15:35:21 0.608135 0.280902 BFGS: 120 15:35:21 0.580478 0.272276 BFGS: 121 15:35:21 0.553674 0.263835 BFGS: 122 15:35:21 0.527705 0.255575 BFGS: 123 15:35:21 0.502553 0.247490 BFGS: 124 15:35:21 0.478201 0.239575 BFGS: 125 15:35:21 0.454633 0.231827 BFGS: 126 15:35:21 0.431831 0.224240 BFGS: 127 15:35:21 0.409779 0.216809 BFGS: 128 15:35:21 0.388464 0.209532 BFGS: 129 15:35:21 0.367868 0.202404 BFGS: 130 15:35:21 0.347978 0.195420 BFGS: 131 15:35:21 0.328779 0.188577 BFGS: 132 15:35:21 0.310258 0.181872 BFGS: 133 15:35:21 0.292400 0.175301 BFGS: 134 15:35:21 0.275193 0.168860 BFGS: 135 15:35:21 0.258624 0.162546 BFGS: 136 15:35:21 0.242680 0.156357 BFGS: 137 15:35:21 0.227349 0.150288 BFGS: 138 15:35:21 0.212619 0.144337 BFGS: 139 15:35:21 0.198478 0.138501 BFGS: 140 15:35:21 0.184915 0.132777 BFGS: 141 15:35:21 0.171918 0.127163 BFGS: 142 15:35:21 0.159478 0.121655 BFGS: 143 15:35:21 0.147584 0.116252 BFGS: 144 15:35:21 0.136225 0.110950 BFGS: 145 15:35:21 0.125391 0.105748 BFGS: 146 15:35:21 0.115072 0.100643 BFGS: 147 15:35:21 0.105259 0.095632 BFGS: 148 15:35:21 0.095942 0.090714 BFGS: 149 15:35:21 0.087113 0.085886 BFGS: 150 15:35:21 0.078762 0.081147 BFGS: 151 15:35:21 0.070881 0.076494 BFGS: 152 15:35:21 0.063461 0.071925 BFGS: 153 15:35:21 0.056493 0.067439 BFGS: 154 15:35:21 0.049970 0.063033 BFGS: 155 15:35:21 0.043884 0.058706 BFGS: 156 15:35:21 0.038226 0.054456 BFGS: 157 15:35:21 0.032990 0.050281 BFGS: 158 15:35:21 0.028168 0.046180 BFGS: 159 15:35:21 0.023752 0.042151 BFGS: 160 15:35:21 0.019735 0.038193 BFGS: 161 15:35:21 0.016111 0.034303 BFGS: 162 15:35:21 0.012872 0.030481 BFGS: 163 15:35:21 0.010013 0.026725 BFGS: 164 15:35:21 0.007525 0.023034 BFGS: 165 15:35:21 0.005404 0.019405 BFGS: 166 15:35:21 0.003642 0.015839 BFGS: 167 15:35:21 0.002234 0.012334 BFGS: 168 15:35:21 0.001173 0.008888 BFGS: 169 15:35:21 0.000454 0.005500 BFGS: 170 15:35:21 0.000071 0.002168 BFGS: 171 15:35:21 0.000000 0.000030 BFGS: 172 15:35:21 0.000000 0.000000 BFGS: 173 15:35:21 0.000000 0.000000 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 15:35:22 235.116430 284.335022 BFGS: 1 15:35:22 208.560614 239.783670 BFGS: 2 15:35:22 194.333849 218.959461 BFGS: 3 15:35:22 180.192947 198.468087 BFGS: 4 15:35:22 168.176870 181.578485 BFGS: 5 15:35:22 157.705129 167.168734 BFGS: 6 15:35:22 148.435848 154.651925 BFGS: 7 15:35:22 140.157222 143.658315 BFGS: 8 15:35:22 132.530542 133.701043 BFGS: 9 15:35:22 125.416365 124.504657 BFGS: 10 15:35:22 118.698003 115.975629 BFGS: 11 15:35:22 112.271540 107.897682 BFGS: 12 15:35:22 106.097561 100.179726 BFGS: 13 15:35:22 100.156394 92.850566 BFGS: 14 15:35:22 94.489954 85.971951 BFGS: 15 15:35:22 89.108377 79.629348 BFGS: 16 15:35:22 84.023815 73.741614 BFGS: 17 15:35:22 79.220856 68.245591 BFGS: 18 15:35:22 74.654112 63.075323 BFGS: 19 15:35:22 70.292253 58.185163 BFGS: 20 15:35:22 66.112500 53.541661 BFGS: 21 15:35:22 62.094101 49.189214 BFGS: 22 15:35:22 58.298170 45.186650 BFGS: 23 15:35:22 54.713362 41.458024 BFGS: 24 15:35:22 51.311410 37.963385 BFGS: 25 15:35:22 48.070157 34.704258 BFGS: 26 15:35:22 45.009467 31.714621 BFGS: 27 15:35:22 42.162313 28.976853 BFGS: 28 15:35:22 39.499289 26.454422 BFGS: 29 15:35:22 36.994338 24.183910 BFGS: 30 15:35:22 34.620059 22.062055 BFGS: 31 15:35:22 32.364130 20.115876 BFGS: 32 15:35:22 30.318489 18.409552 BFGS: 33 15:35:22 28.458257 16.895629 BFGS: 34 15:35:22 26.758646 15.540762 BFGS: 35 15:35:22 25.202568 14.317713 BFGS: 36 15:35:22 23.775897 13.209721 BFGS: 37 15:35:22 22.462702 12.230723 BFGS: 38 15:35:22 21.247191 11.338715 BFGS: 39 15:35:22 20.121049 10.522973 BFGS: 40 15:35:23 19.076578 9.794556 BFGS: 41 15:35:23 18.103105 9.162323 BFGS: 42 15:35:23 17.193794 8.580630 BFGS: 43 15:35:23 16.343644 8.043933 BFGS: 44 15:35:23 15.548173 7.547420 BFGS: 45 15:35:23 14.803354 7.086904 BFGS: 46 15:35:23 14.105555 6.658727 BFGS: 47 15:35:23 13.451495 6.259688 BFGS: 48 15:35:23 12.838202 5.886977 BFGS: 49 15:35:23 12.262166 5.547366 BFGS: 50 15:35:23 11.717296 5.268339 BFGS: 51 15:35:23 11.199927 5.007005 BFGS: 52 15:35:23 10.708354 4.761755 BFGS: 53 15:35:23 10.241024 4.531164 BFGS: 54 15:35:23 9.796521 4.313965 BFGS: 55 15:35:23 9.373546 4.109030 BFGS: 56 15:35:23 8.970907 3.915352 BFGS: 57 15:35:23 8.587510 3.732030 BFGS: 58 15:35:23 8.222343 3.558256 BFGS: 59 15:35:23 7.874475 3.393302 BFGS: 60 15:35:23 7.543003 3.236514 BFGS: 61 15:35:23 7.226873 3.087302 BFGS: 62 15:35:23 6.925308 2.945128 BFGS: 63 15:35:23 6.637629 2.809510 BFGS: 64 15:35:23 6.363202 2.680004 BFGS: 65 15:35:23 6.101437 2.556211 BFGS: 66 15:35:23 5.851782 2.437763 BFGS: 67 15:35:23 5.613718 2.324326 BFGS: 68 15:35:23 5.386760 2.215593 BFGS: 69 15:35:23 5.170452 2.111281 BFGS: 70 15:35:23 4.964365 2.011134 BFGS: 71 15:35:23 4.768094 1.914911 BFGS: 72 15:35:23 4.581259 1.822393 BFGS: 73 15:35:23 4.403499 1.733377 BFGS: 74 15:35:23 4.234473 1.647675 BFGS: 75 15:35:23 4.073328 1.576763 BFGS: 76 15:35:23 3.919030 1.509612 BFGS: 77 15:35:23 3.771325 1.444882 BFGS: 78 15:35:23 3.629977 1.382449 BFGS: 79 15:35:23 3.494762 1.322197 BFGS: 80 15:35:23 3.365468 1.264019 BFGS: 81 15:35:23 3.241892 1.207813 BFGS: 82 15:35:23 3.123843 1.153486 BFGS: 83 15:35:23 3.011136 1.100950 BFGS: 84 15:35:23 2.903596 1.050123 BFGS: 85 15:35:23 2.801057 1.000929 BFGS: 86 15:35:23 2.703358 0.953293 BFGS: 87 15:35:23 2.610348 0.907149 BFGS: 88 15:35:23 2.521881 0.862433 BFGS: 89 15:35:23 2.437816 0.819084 BFGS: 90 15:35:23 2.358020 0.777045 BFGS: 91 15:35:23 2.281534 0.754134 BFGS: 92 15:35:23 2.207166 0.733318 BFGS: 93 15:35:23 2.134849 0.713127 BFGS: 94 15:35:23 2.064521 0.693534 BFGS: 95 15:35:23 1.996123 0.674515 BFGS: 96 15:35:23 1.929600 0.656045 BFGS: 97 15:35:23 1.864897 0.638102 BFGS: 98 15:35:23 1.801962 0.620664 BFGS: 99 15:35:23 1.740748 0.603710 BFGS: 100 15:35:23 1.681205 0.587223 BFGS: 101 15:35:23 1.623288 0.571184 BFGS: 102 15:35:23 1.566954 0.555575 BFGS: 103 15:35:23 1.512159 0.540381 BFGS: 104 15:35:23 1.458864 0.525587 BFGS: 105 15:35:23 1.407029 0.511177 BFGS: 106 15:35:23 1.356616 0.497138 BFGS: 107 15:35:23 1.307590 0.483456 BFGS: 108 15:35:23 1.259914 0.470120 BFGS: 109 15:35:23 1.213554 0.457117 BFGS: 110 15:35:23 1.168479 0.444435 BFGS: 111 15:35:23 1.124657 0.432065 BFGS: 112 15:35:23 1.082056 0.419995 BFGS: 113 15:35:23 1.040648 0.408216 BFGS: 114 15:35:23 1.000404 0.396717 BFGS: 115 15:35:23 0.961296 0.385491 BFGS: 116 15:35:23 0.923297 0.374528 BFGS: 117 15:35:23 0.886382 0.363821 BFGS: 118 15:35:23 0.850525 0.353360 BFGS: 119 15:35:23 0.815702 0.343140 BFGS: 120 15:35:23 0.781889 0.333151 BFGS: 121 15:35:23 0.749064 0.323388 BFGS: 122 15:35:23 0.717204 0.313843 BFGS: 123 15:35:23 0.686288 0.304510 BFGS: 124 15:35:23 0.656295 0.295383 BFGS: 125 15:35:23 0.627205 0.286456 BFGS: 126 15:35:23 0.598998 0.277723 BFGS: 127 15:35:23 0.571654 0.269179 BFGS: 128 15:35:23 0.545156 0.260817 BFGS: 129 15:35:23 0.519485 0.252634 BFGS: 130 15:35:23 0.494623 0.244624 BFGS: 131 15:35:23 0.470554 0.236783 BFGS: 132 15:35:23 0.447261 0.229105 BFGS: 133 15:35:23 0.424728 0.221587 BFGS: 134 15:35:23 0.402938 0.214224 BFGS: 135 15:35:23 0.381878 0.207012 BFGS: 136 15:35:23 0.361531 0.199946 BFGS: 137 15:35:23 0.341884 0.193024 BFGS: 138 15:35:23 0.322922 0.186242 BFGS: 139 15:35:23 0.304631 0.179595 BFGS: 140 15:35:23 0.286998 0.173080 BFGS: 141 15:35:23 0.270011 0.166695 BFGS: 142 15:35:23 0.253655 0.160435 BFGS: 143 15:35:23 0.237920 0.154297 BFGS: 144 15:35:23 0.222792 0.148280 BFGS: 145 15:35:23 0.208260 0.142378 BFGS: 146 15:35:23 0.194312 0.136591 BFGS: 147 15:35:23 0.180938 0.130914 BFGS: 148 15:35:23 0.168126 0.125346 BFGS: 149 15:35:23 0.155865 0.119883 BFGS: 150 15:35:23 0.144146 0.114523 BFGS: 151 15:35:23 0.132957 0.109264 BFGS: 152 15:35:23 0.122290 0.104103 BFGS: 153 15:35:23 0.112133 0.099039 BFGS: 154 15:35:23 0.102479 0.094068 BFGS: 155 15:35:23 0.093317 0.089188 BFGS: 156 15:35:23 0.084638 0.084398 BFGS: 157 15:35:23 0.076434 0.079695 BFGS: 158 15:35:23 0.068696 0.075078 BFGS: 159 15:35:23 0.061416 0.070544 BFGS: 160 15:35:23 0.054585 0.066092 BFGS: 161 15:35:23 0.048195 0.061719 BFGS: 162 15:35:23 0.042238 0.057425 BFGS: 163 15:35:23 0.036708 0.053206 BFGS: 164 15:35:23 0.031595 0.049063 BFGS: 165 15:35:23 0.026893 0.044992 BFGS: 166 15:35:23 0.022594 0.040992 BFGS: 167 15:35:23 0.018692 0.037063 BFGS: 168 15:35:23 0.015179 0.033201 BFGS: 169 15:35:23 0.012049 0.029407 BFGS: 170 15:35:23 0.009296 0.025678 BFGS: 171 15:35:23 0.006912 0.022013 BFGS: 172 15:35:23 0.004891 0.018410 BFGS: 173 15:35:23 0.003227 0.014869 BFGS: 174 15:35:23 0.001915 0.011388 BFGS: 175 15:35:23 0.000948 0.007966 BFGS: 176 15:35:23 0.000320 0.004602 BFGS: 177 15:35:23 0.000026 0.001294 BFGS: 178 15:35:23 0.000000 0.000015 BFGS: 179 15:35:23 0.000000 0.000000 BFGS: 180 15:35:23 0.000000 0.000000 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