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 16:59:00 217.592911 274.361541 BFGS: 1 16:59:00 192.155616 230.906503 BFGS: 2 16:59:00 175.999872 205.946995 BFGS: 3 16:59:00 163.565187 187.358463 BFGS: 4 16:59:00 152.334479 170.888591 BFGS: 5 16:59:00 141.933654 155.832796 BFGS: 6 16:59:00 132.107359 141.751560 BFGS: 7 16:59:00 122.730461 128.434449 BFGS: 8 16:59:00 113.729054 115.929984 BFGS: 9 16:59:00 105.345411 104.665224 BFGS: 10 16:59:00 97.558367 94.433067 BFGS: 11 16:59:00 90.339944 85.108320 BFGS: 12 16:59:00 83.537997 76.549790 BFGS: 13 16:59:00 77.036496 68.523335 BFGS: 14 16:59:00 70.826245 61.087385 BFGS: 15 16:59:00 65.106982 54.390356 BFGS: 16 16:59:00 59.761306 48.264617 BFGS: 17 16:59:00 54.920440 42.961423 BFGS: 18 16:59:00 50.614251 38.366624 BFGS: 19 16:59:00 46.776462 34.364666 BFGS: 20 16:59:00 43.349658 30.862961 BFGS: 21 16:59:00 40.283849 27.785068 BFGS: 22 16:59:00 37.534774 25.106399 BFGS: 23 16:59:00 35.058641 22.783834 BFGS: 24 16:59:00 32.818257 20.742034 BFGS: 25 16:59:00 30.780159 18.986664 BFGS: 26 16:59:00 28.919613 17.417511 BFGS: 27 16:59:00 27.215893 16.028050 BFGS: 28 16:59:00 25.647208 14.782830 BFGS: 29 16:59:01 24.199842 13.657473 BFGS: 30 16:59:01 22.862527 12.636826 BFGS: 31 16:59:01 21.625355 11.707977 BFGS: 32 16:59:01 20.479587 10.859889 BFGS: 33 16:59:01 19.417483 10.083093 BFGS: 34 16:59:01 18.429776 9.421744 BFGS: 35 16:59:01 17.507169 8.819010 BFGS: 36 16:59:01 16.644432 8.263668 BFGS: 37 16:59:01 15.836907 7.750584 BFGS: 38 16:59:01 15.080425 7.275296 BFGS: 39 16:59:01 14.371183 6.834859 BFGS: 40 16:59:01 13.704945 6.427126 BFGS: 41 16:59:01 13.078402 6.046808 BFGS: 42 16:59:01 12.488941 5.691289 BFGS: 43 16:59:01 11.933080 5.389791 BFGS: 44 16:59:01 11.405548 5.120591 BFGS: 45 16:59:01 10.904368 4.868187 BFGS: 46 16:59:01 10.427926 4.631072 BFGS: 47 16:59:01 9.974753 4.407909 BFGS: 48 16:59:01 9.543503 4.197510 BFGS: 49 16:59:01 9.132945 3.998813 BFGS: 50 16:59:01 8.741947 3.810871 BFGS: 51 16:59:01 8.369467 3.632835 BFGS: 52 16:59:01 8.014543 3.463942 BFGS: 53 16:59:01 7.676232 3.303505 BFGS: 54 16:59:01 7.353574 3.150905 BFGS: 55 16:59:01 7.045808 3.005583 BFGS: 56 16:59:01 6.752232 2.867030 BFGS: 57 16:59:01 6.472192 2.734788 BFGS: 58 16:59:01 6.205078 2.608436 BFGS: 59 16:59:01 5.950321 2.487593 BFGS: 60 16:59:01 5.707388 2.371910 BFGS: 61 16:59:01 5.475778 2.261067 BFGS: 62 16:59:01 5.255023 2.154773 BFGS: 63 16:59:01 5.044681 2.052758 BFGS: 64 16:59:01 4.844337 1.954774 BFGS: 65 16:59:01 4.653599 1.860594 BFGS: 66 16:59:01 4.472098 1.770007 BFGS: 67 16:59:01 4.299484 1.682817 BFGS: 68 16:59:01 4.135253 1.605549 BFGS: 69 16:59:01 3.978134 1.537255 BFGS: 70 16:59:01 3.827720 1.471443 BFGS: 71 16:59:01 3.683767 1.407982 BFGS: 72 16:59:01 3.546049 1.346754 BFGS: 73 16:59:01 3.414346 1.287648 BFGS: 74 16:59:01 3.288452 1.230560 BFGS: 75 16:59:01 3.168170 1.175393 BFGS: 76 16:59:01 3.053312 1.122056 BFGS: 77 16:59:01 2.943700 1.070466 BFGS: 78 16:59:01 2.839164 1.020542 BFGS: 79 16:59:01 2.739539 0.972210 BFGS: 80 16:59:01 2.644671 0.925400 BFGS: 81 16:59:01 2.554410 0.880046 BFGS: 82 16:59:01 2.468615 0.836087 BFGS: 83 16:59:01 2.387149 0.793464 BFGS: 84 16:59:01 2.309579 0.762928 BFGS: 85 16:59:01 2.234347 0.741821 BFGS: 86 16:59:01 2.161193 0.721353 BFGS: 87 16:59:01 2.090056 0.701496 BFGS: 88 16:59:01 2.020874 0.682223 BFGS: 89 16:59:01 1.953592 0.663510 BFGS: 90 16:59:01 1.888154 0.645334 BFGS: 91 16:59:01 1.824508 0.627672 BFGS: 92 16:59:01 1.762603 0.610505 BFGS: 93 16:59:01 1.702391 0.593811 BFGS: 94 16:59:01 1.643826 0.577574 BFGS: 95 16:59:01 1.586862 0.561775 BFGS: 96 16:59:01 1.531457 0.546398 BFGS: 97 16:59:01 1.477569 0.531427 BFGS: 98 16:59:01 1.425158 0.516848 BFGS: 99 16:59:01 1.374187 0.502645 BFGS: 100 16:59:01 1.324617 0.488806 BFGS: 101 16:59:01 1.276414 0.475317 BFGS: 102 16:59:01 1.229542 0.462167 BFGS: 103 16:59:01 1.183969 0.449344 BFGS: 104 16:59:01 1.139663 0.436837 BFGS: 105 16:59:01 1.096592 0.424635 BFGS: 106 16:59:01 1.054726 0.412728 BFGS: 107 16:59:01 1.014037 0.401106 BFGS: 108 16:59:01 0.974496 0.389760 BFGS: 109 16:59:01 0.936076 0.378682 BFGS: 110 16:59:01 0.898751 0.367862 BFGS: 111 16:59:01 0.862495 0.357294 BFGS: 112 16:59:01 0.827284 0.346968 BFGS: 113 16:59:01 0.793094 0.336878 BFGS: 114 16:59:01 0.759901 0.327016 BFGS: 115 16:59:01 0.727683 0.317376 BFGS: 116 16:59:01 0.696418 0.307951 BFGS: 117 16:59:01 0.666086 0.298734 BFGS: 118 16:59:01 0.636665 0.289720 BFGS: 119 16:59:01 0.608135 0.280902 BFGS: 120 16:59:01 0.580478 0.272276 BFGS: 121 16:59:01 0.553674 0.263835 BFGS: 122 16:59:01 0.527705 0.255575 BFGS: 123 16:59:01 0.502553 0.247490 BFGS: 124 16:59:01 0.478201 0.239575 BFGS: 125 16:59:01 0.454633 0.231827 BFGS: 126 16:59:01 0.431831 0.224240 BFGS: 127 16:59:01 0.409779 0.216809 BFGS: 128 16:59:01 0.388464 0.209532 BFGS: 129 16:59:01 0.367868 0.202404 BFGS: 130 16:59:01 0.347978 0.195420 BFGS: 131 16:59:01 0.328779 0.188577 BFGS: 132 16:59:01 0.310258 0.181872 BFGS: 133 16:59:01 0.292400 0.175301 BFGS: 134 16:59:01 0.275193 0.168860 BFGS: 135 16:59:01 0.258624 0.162546 BFGS: 136 16:59:01 0.242680 0.156357 BFGS: 137 16:59:01 0.227349 0.150288 BFGS: 138 16:59:01 0.212619 0.144337 BFGS: 139 16:59:01 0.198478 0.138501 BFGS: 140 16:59:01 0.184915 0.132777 BFGS: 141 16:59:01 0.171918 0.127163 BFGS: 142 16:59:01 0.159478 0.121655 BFGS: 143 16:59:01 0.147584 0.116252 BFGS: 144 16:59:01 0.136225 0.110950 BFGS: 145 16:59:01 0.125391 0.105748 BFGS: 146 16:59:01 0.115072 0.100643 BFGS: 147 16:59:01 0.105259 0.095632 BFGS: 148 16:59:01 0.095942 0.090714 BFGS: 149 16:59:01 0.087113 0.085886 BFGS: 150 16:59:01 0.078762 0.081147 BFGS: 151 16:59:01 0.070881 0.076494 BFGS: 152 16:59:01 0.063461 0.071925 BFGS: 153 16:59:01 0.056493 0.067439 BFGS: 154 16:59:01 0.049970 0.063033 BFGS: 155 16:59:01 0.043884 0.058706 BFGS: 156 16:59:01 0.038226 0.054456 BFGS: 157 16:59:01 0.032990 0.050281 BFGS: 158 16:59:01 0.028168 0.046180 BFGS: 159 16:59:01 0.023752 0.042151 BFGS: 160 16:59:01 0.019735 0.038193 BFGS: 161 16:59:01 0.016111 0.034303 BFGS: 162 16:59:01 0.012872 0.030481 BFGS: 163 16:59:01 0.010013 0.026725 BFGS: 164 16:59:01 0.007525 0.023034 BFGS: 165 16:59:01 0.005404 0.019405 BFGS: 166 16:59:01 0.003642 0.015839 BFGS: 167 16:59:01 0.002234 0.012334 BFGS: 168 16:59:01 0.001173 0.008888 BFGS: 169 16:59:01 0.000454 0.005500 BFGS: 170 16:59:01 0.000071 0.002168 BFGS: 171 16:59:01 0.000000 0.000030 BFGS: 172 16:59:01 0.000000 0.000000 BFGS: 173 16:59:01 0.000000 0.000000 Minimization converged after 173 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 8.311156155486088e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C'] basis = [[3.33333330e-01 6.66666670e-01 5.14229800e-36] [6.66666663e-01 3.33333337e-01 1.61495797e-34]] cellpar = Cell([[12.730573435387493, -2.3481905685646543e-16, -7.374763750121679e-34], [-6.365286717693746, 11.0249999997889, 6.382594619771023e-34], [-1.722144037714828e-33, -7.649769787319167e-33, 11.41567096159193]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-8.31115616e-14 -8.31115616e-14 -7.85256567e-80 -5.56939942e-47 -1.25380348e-47 -2.00645571e-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 16:59:02 235.116430 284.335022 BFGS: 1 16:59:02 208.560614 239.783670 BFGS: 2 16:59:02 194.333849 218.959461 BFGS: 3 16:59:02 180.192947 198.468087 BFGS: 4 16:59:02 168.176870 181.578485 BFGS: 5 16:59:02 157.705129 167.168734 BFGS: 6 16:59:02 148.435848 154.651925 BFGS: 7 16:59:02 140.157222 143.658315 BFGS: 8 16:59:02 132.530542 133.701043 BFGS: 9 16:59:02 125.416365 124.504657 BFGS: 10 16:59:02 118.698003 115.975629 BFGS: 11 16:59:02 112.271540 107.897682 BFGS: 12 16:59:02 106.097561 100.179726 BFGS: 13 16:59:02 100.156394 92.850566 BFGS: 14 16:59:02 94.489954 85.971951 BFGS: 15 16:59:02 89.108377 79.629348 BFGS: 16 16:59:02 84.023815 73.741614 BFGS: 17 16:59:02 79.220856 68.245591 BFGS: 18 16:59:02 74.654112 63.075323 BFGS: 19 16:59:02 70.292253 58.185163 BFGS: 20 16:59:02 66.112500 53.541661 BFGS: 21 16:59:02 62.094101 49.189214 BFGS: 22 16:59:02 58.298170 45.186650 BFGS: 23 16:59:02 54.713362 41.458024 BFGS: 24 16:59:02 51.311410 37.963385 BFGS: 25 16:59:02 48.070157 34.704258 BFGS: 26 16:59:02 45.009467 31.714621 BFGS: 27 16:59:02 42.162313 28.976853 BFGS: 28 16:59:02 39.499289 26.454422 BFGS: 29 16:59:02 36.994338 24.183910 BFGS: 30 16:59:02 34.620059 22.062055 BFGS: 31 16:59:02 32.364130 20.115876 BFGS: 32 16:59:02 30.318489 18.409552 BFGS: 33 16:59:02 28.458257 16.895629 BFGS: 34 16:59:02 26.758646 15.540762 BFGS: 35 16:59:02 25.202568 14.317713 BFGS: 36 16:59:02 23.775897 13.209721 BFGS: 37 16:59:02 22.462702 12.230723 BFGS: 38 16:59:02 21.247191 11.338715 BFGS: 39 16:59:02 20.121049 10.522973 BFGS: 40 16:59:02 19.076578 9.794556 BFGS: 41 16:59:02 18.103105 9.162323 BFGS: 42 16:59:02 17.193794 8.580630 BFGS: 43 16:59:02 16.343644 8.043933 BFGS: 44 16:59:02 15.548173 7.547420 BFGS: 45 16:59:02 14.803354 7.086904 BFGS: 46 16:59:02 14.105555 6.658727 BFGS: 47 16:59:02 13.451495 6.259688 BFGS: 48 16:59:02 12.838202 5.886977 BFGS: 49 16:59:02 12.262166 5.547366 BFGS: 50 16:59:02 11.717296 5.268339 BFGS: 51 16:59:02 11.199927 5.007005 BFGS: 52 16:59:02 10.708354 4.761755 BFGS: 53 16:59:02 10.241024 4.531164 BFGS: 54 16:59:02 9.796521 4.313965 BFGS: 55 16:59:02 9.373546 4.109030 BFGS: 56 16:59:02 8.970907 3.915352 BFGS: 57 16:59:02 8.587510 3.732030 BFGS: 58 16:59:02 8.222343 3.558256 BFGS: 59 16:59:02 7.874475 3.393302 BFGS: 60 16:59:02 7.543003 3.236514 BFGS: 61 16:59:02 7.226873 3.087302 BFGS: 62 16:59:02 6.925308 2.945128 BFGS: 63 16:59:02 6.637629 2.809510 BFGS: 64 16:59:03 6.363202 2.680004 BFGS: 65 16:59:03 6.101437 2.556211 BFGS: 66 16:59:03 5.851782 2.437763 BFGS: 67 16:59:03 5.613718 2.324326 BFGS: 68 16:59:03 5.386760 2.215593 BFGS: 69 16:59:03 5.170452 2.111281 BFGS: 70 16:59:03 4.964365 2.011134 BFGS: 71 16:59:03 4.768094 1.914911 BFGS: 72 16:59:03 4.581259 1.822393 BFGS: 73 16:59:03 4.403499 1.733377 BFGS: 74 16:59:03 4.234473 1.647675 BFGS: 75 16:59:03 4.073328 1.576763 BFGS: 76 16:59:03 3.919030 1.509612 BFGS: 77 16:59:03 3.771325 1.444882 BFGS: 78 16:59:03 3.629977 1.382449 BFGS: 79 16:59:03 3.494762 1.322197 BFGS: 80 16:59:03 3.365468 1.264019 BFGS: 81 16:59:03 3.241892 1.207813 BFGS: 82 16:59:03 3.123843 1.153486 BFGS: 83 16:59:03 3.011136 1.100950 BFGS: 84 16:59:03 2.903596 1.050123 BFGS: 85 16:59:03 2.801057 1.000929 BFGS: 86 16:59:03 2.703358 0.953293 BFGS: 87 16:59:03 2.610348 0.907149 BFGS: 88 16:59:03 2.521881 0.862433 BFGS: 89 16:59:03 2.437816 0.819084 BFGS: 90 16:59:03 2.358020 0.777045 BFGS: 91 16:59:03 2.281534 0.754134 BFGS: 92 16:59:03 2.207166 0.733318 BFGS: 93 16:59:03 2.134849 0.713127 BFGS: 94 16:59:03 2.064521 0.693534 BFGS: 95 16:59:03 1.996123 0.674515 BFGS: 96 16:59:03 1.929600 0.656045 BFGS: 97 16:59:03 1.864897 0.638102 BFGS: 98 16:59:03 1.801962 0.620664 BFGS: 99 16:59:03 1.740748 0.603710 BFGS: 100 16:59:03 1.681205 0.587223 BFGS: 101 16:59:03 1.623288 0.571184 BFGS: 102 16:59:03 1.566954 0.555575 BFGS: 103 16:59:03 1.512159 0.540381 BFGS: 104 16:59:03 1.458864 0.525587 BFGS: 105 16:59:03 1.407029 0.511177 BFGS: 106 16:59:03 1.356616 0.497138 BFGS: 107 16:59:03 1.307590 0.483456 BFGS: 108 16:59:03 1.259914 0.470120 BFGS: 109 16:59:03 1.213554 0.457117 BFGS: 110 16:59:03 1.168479 0.444435 BFGS: 111 16:59:03 1.124657 0.432065 BFGS: 112 16:59:03 1.082056 0.419995 BFGS: 113 16:59:03 1.040648 0.408216 BFGS: 114 16:59:03 1.000404 0.396717 BFGS: 115 16:59:03 0.961296 0.385491 BFGS: 116 16:59:03 0.923297 0.374528 BFGS: 117 16:59:03 0.886382 0.363821 BFGS: 118 16:59:03 0.850525 0.353360 BFGS: 119 16:59:03 0.815702 0.343140 BFGS: 120 16:59:03 0.781889 0.333151 BFGS: 121 16:59:03 0.749064 0.323388 BFGS: 122 16:59:03 0.717204 0.313843 BFGS: 123 16:59:03 0.686288 0.304510 BFGS: 124 16:59:03 0.656295 0.295383 BFGS: 125 16:59:03 0.627205 0.286456 BFGS: 126 16:59:03 0.598998 0.277723 BFGS: 127 16:59:03 0.571654 0.269179 BFGS: 128 16:59:03 0.545156 0.260817 BFGS: 129 16:59:03 0.519485 0.252634 BFGS: 130 16:59:03 0.494623 0.244624 BFGS: 131 16:59:03 0.470554 0.236783 BFGS: 132 16:59:03 0.447261 0.229105 BFGS: 133 16:59:03 0.424728 0.221587 BFGS: 134 16:59:03 0.402938 0.214224 BFGS: 135 16:59:03 0.381878 0.207012 BFGS: 136 16:59:03 0.361531 0.199946 BFGS: 137 16:59:03 0.341884 0.193024 BFGS: 138 16:59:03 0.322922 0.186242 BFGS: 139 16:59:03 0.304631 0.179595 BFGS: 140 16:59:03 0.286998 0.173080 BFGS: 141 16:59:03 0.270011 0.166695 BFGS: 142 16:59:03 0.253655 0.160435 BFGS: 143 16:59:03 0.237920 0.154297 BFGS: 144 16:59:03 0.222792 0.148280 BFGS: 145 16:59:03 0.208260 0.142378 BFGS: 146 16:59:03 0.194312 0.136591 BFGS: 147 16:59:03 0.180938 0.130914 BFGS: 148 16:59:03 0.168126 0.125346 BFGS: 149 16:59:03 0.155865 0.119883 BFGS: 150 16:59:03 0.144146 0.114523 BFGS: 151 16:59:03 0.132957 0.109264 BFGS: 152 16:59:03 0.122290 0.104103 BFGS: 153 16:59:03 0.112133 0.099039 BFGS: 154 16:59:03 0.102479 0.094068 BFGS: 155 16:59:03 0.093317 0.089188 BFGS: 156 16:59:03 0.084638 0.084398 BFGS: 157 16:59:03 0.076434 0.079695 BFGS: 158 16:59:03 0.068696 0.075078 BFGS: 159 16:59:03 0.061416 0.070544 BFGS: 160 16:59:03 0.054585 0.066092 BFGS: 161 16:59:03 0.048195 0.061719 BFGS: 162 16:59:03 0.042238 0.057425 BFGS: 163 16:59:03 0.036708 0.053206 BFGS: 164 16:59:03 0.031595 0.049063 BFGS: 165 16:59:03 0.026893 0.044992 BFGS: 166 16:59:03 0.022594 0.040992 BFGS: 167 16:59:03 0.018692 0.037063 BFGS: 168 16:59:03 0.015179 0.033201 BFGS: 169 16:59:03 0.012049 0.029407 BFGS: 170 16:59:03 0.009296 0.025678 BFGS: 171 16:59:03 0.006912 0.022013 BFGS: 172 16:59:03 0.004891 0.018410 BFGS: 173 16:59:03 0.003227 0.014869 BFGS: 174 16:59:03 0.001915 0.011388 BFGS: 175 16:59:03 0.000948 0.007966 BFGS: 176 16:59:03 0.000320 0.004602 BFGS: 177 16:59:03 0.000026 0.001294 BFGS: 178 16:59:03 0.000000 0.000015 BFGS: 179 16:59:03 0.000000 0.000000 BFGS: 180 16:59:03 0.000000 0.000000 Minimization converged after 180 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.1393318720689534e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C'] basis = [[3.33333330e-01 6.66666670e-01 0.00000000e+00] [6.66666663e-01 3.33333337e-01 4.61483260e-35]] cellpar = Cell([[12.73057343559431, -2.776125729188326e-16, 1.332163012225291e-34], [-6.365286717797155, 11.02499999996801, 1.4320322584083423e-33], [1.6669582424395168e-33, 3.833887169501696e-33, 12.618640985517144]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-1.13933187e-14 -1.13933187e-14 -2.58042104e-81 3.46160086e-48 1.50508970e-48 -7.29692584e-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