element(s): ['Si'] AFLOW prototype label: A_tI4_141_a Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8146', '0.54949529'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0 0 0]] spacegroup = 141 cell = [[4.8146, 0, 0], [0, 4.8146, 0], [0, 0, 2.6456]] ========================================= Step Time Energy fmax BFGS: 0 16:25:35 101.603004 29.775812 BFGS: 1 16:25:35 97.264795 28.258672 BFGS: 2 16:25:35 93.137650 26.895246 BFGS: 3 16:25:35 89.233344 25.641655 BFGS: 4 16:25:35 85.507131 24.492726 BFGS: 5 16:25:35 81.935700 23.382570 BFGS: 6 16:25:35 78.515550 22.309829 BFGS: 7 16:25:35 75.260963 21.310114 BFGS: 8 16:25:35 72.148309 20.361143 BFGS: 9 16:25:35 69.170509 19.442664 BFGS: 10 16:25:35 66.334603 18.557010 BFGS: 11 16:25:35 63.634731 17.702594 BFGS: 12 16:25:35 61.065162 16.879983 BFGS: 13 16:25:35 58.612287 16.088326 BFGS: 14 16:25:35 56.258222 15.373811 BFGS: 15 16:25:35 54.013929 14.700616 BFGS: 16 16:25:35 51.880920 14.074481 BFGS: 17 16:25:35 49.853585 13.470581 BFGS: 18 16:25:35 47.926771 12.887754 BFGS: 19 16:25:35 46.095722 12.324926 BFGS: 20 16:25:35 44.356035 11.781103 BFGS: 21 16:25:35 42.703623 11.255366 BFGS: 22 16:25:35 41.134683 10.746860 BFGS: 23 16:25:35 39.645554 10.257722 BFGS: 24 16:25:35 38.226782 9.796244 BFGS: 25 16:25:35 36.864866 9.346885 BFGS: 26 16:25:35 35.558910 8.909324 BFGS: 27 16:25:35 34.308002 8.483242 BFGS: 28 16:25:35 33.110615 8.081213 BFGS: 29 16:25:35 31.959512 7.710570 BFGS: 30 16:25:35 30.848722 7.431622 BFGS: 31 16:25:35 29.763632 7.161625 BFGS: 32 16:25:35 28.727983 6.900102 BFGS: 33 16:25:35 27.739642 6.650119 BFGS: 34 16:25:35 26.790612 6.433964 BFGS: 35 16:25:35 25.869670 6.223253 BFGS: 36 16:25:35 24.976216 6.017826 BFGS: 37 16:25:35 24.109665 5.817528 BFGS: 38 16:25:35 23.269443 5.622210 BFGS: 39 16:25:35 22.454990 5.431726 BFGS: 40 16:25:35 21.665758 5.245937 BFGS: 41 16:25:35 20.901214 5.064705 BFGS: 42 16:25:35 20.160833 4.887900 BFGS: 43 16:25:35 19.444081 4.718949 BFGS: 44 16:25:35 18.749175 4.574855 BFGS: 45 16:25:35 18.076093 4.434386 BFGS: 46 16:25:35 17.424270 4.297427 BFGS: 47 16:25:35 16.793158 4.163868 BFGS: 48 16:25:35 16.182228 4.033603 BFGS: 49 16:25:35 15.590968 3.906531 BFGS: 50 16:25:35 15.018881 3.782554 BFGS: 51 16:25:35 14.465486 3.661576 BFGS: 52 16:25:35 13.930318 3.543508 BFGS: 53 16:25:35 13.412926 3.428262 BFGS: 54 16:25:35 12.912873 3.315754 BFGS: 55 16:25:35 12.429735 3.205901 BFGS: 56 16:25:35 11.963101 3.098627 BFGS: 57 16:25:35 11.512573 2.993856 BFGS: 58 16:25:35 11.077764 2.891514 BFGS: 59 16:25:35 10.658299 2.791532 BFGS: 60 16:25:35 10.253815 2.693841 BFGS: 61 16:25:35 9.863957 2.598377 BFGS: 62 16:25:35 9.488383 2.505077 BFGS: 63 16:25:35 9.126760 2.413878 BFGS: 64 16:25:35 8.778764 2.324723 BFGS: 65 16:25:35 8.443910 2.240246 BFGS: 66 16:25:35 8.120401 2.160887 BFGS: 67 16:25:35 7.807464 2.083197 BFGS: 68 16:25:35 7.504895 2.007136 BFGS: 69 16:25:35 7.212494 1.932661 BFGS: 70 16:25:35 6.930067 1.859733 BFGS: 71 16:25:35 6.657423 1.793985 BFGS: 72 16:25:35 6.394378 1.736748 BFGS: 73 16:25:35 6.140749 1.680588 BFGS: 74 16:25:35 5.896723 1.625563 BFGS: 75 16:25:35 5.662626 1.571767 BFGS: 76 16:25:35 5.438193 1.519165 BFGS: 77 16:25:35 5.223164 1.467723 BFGS: 78 16:25:35 5.017291 1.417409 BFGS: 79 16:25:35 4.820332 1.368190 BFGS: 80 16:25:35 4.632052 1.320037 BFGS: 81 16:25:35 4.452223 1.272920 BFGS: 82 16:25:35 4.280604 1.227670 BFGS: 83 16:25:35 4.115319 1.189639 BFGS: 84 16:25:35 3.954717 1.152328 BFGS: 85 16:25:35 3.798716 1.115721 BFGS: 86 16:25:35 3.647235 1.079802 BFGS: 87 16:25:35 3.500197 1.044555 BFGS: 88 16:25:35 3.357524 1.009964 BFGS: 89 16:25:35 3.219140 0.976015 BFGS: 90 16:25:35 3.084973 0.942694 BFGS: 91 16:25:35 2.954950 0.909986 BFGS: 92 16:25:35 2.829001 0.877877 BFGS: 93 16:25:36 2.707055 0.846354 BFGS: 94 16:25:36 2.589047 0.815405 BFGS: 95 16:25:36 2.474910 0.785016 BFGS: 96 16:25:36 2.364579 0.755175 BFGS: 97 16:25:36 2.257990 0.725870 BFGS: 98 16:25:36 2.155083 0.697090 BFGS: 99 16:25:36 2.055795 0.668822 BFGS: 100 16:25:36 1.960068 0.641057 BFGS: 101 16:25:36 1.867843 0.613782 BFGS: 102 16:25:36 1.779064 0.586988 BFGS: 103 16:25:36 1.693675 0.563542 BFGS: 104 16:25:36 1.611621 0.542380 BFGS: 105 16:25:36 1.532849 0.521568 BFGS: 106 16:25:36 1.457307 0.501098 BFGS: 107 16:25:36 1.384943 0.480963 BFGS: 108 16:25:36 1.315708 0.461156 BFGS: 109 16:25:36 1.249553 0.441669 BFGS: 110 16:25:36 1.186396 0.424061 BFGS: 111 16:25:36 1.125491 0.411265 BFGS: 112 16:25:36 1.066546 0.398676 BFGS: 113 16:25:36 1.009576 0.386301 BFGS: 114 16:25:36 0.954547 0.374134 BFGS: 115 16:25:36 0.901426 0.362173 BFGS: 116 16:25:36 0.850180 0.350412 BFGS: 117 16:25:36 0.800775 0.338848 BFGS: 118 16:25:36 0.753179 0.327476 BFGS: 119 16:25:36 0.707362 0.316292 BFGS: 120 16:25:36 0.663292 0.305294 BFGS: 121 16:25:36 0.620940 0.294476 BFGS: 122 16:25:36 0.580275 0.283835 BFGS: 123 16:25:36 0.541270 0.273368 BFGS: 124 16:25:36 0.503896 0.263072 BFGS: 125 16:25:36 0.468124 0.252942 BFGS: 126 16:25:36 0.433928 0.242976 BFGS: 127 16:25:36 0.401282 0.233170 BFGS: 128 16:25:36 0.370158 0.223522 BFGS: 129 16:25:36 0.340532 0.214027 BFGS: 130 16:25:36 0.312377 0.204684 BFGS: 131 16:25:36 0.285670 0.195488 BFGS: 132 16:25:36 0.260386 0.186438 BFGS: 133 16:25:36 0.236501 0.177531 BFGS: 134 16:25:36 0.213991 0.168764 BFGS: 135 16:25:36 0.192834 0.160133 BFGS: 136 16:25:36 0.173007 0.151637 BFGS: 137 16:25:36 0.154488 0.143274 BFGS: 138 16:25:36 0.137255 0.135039 BFGS: 139 16:25:36 0.121285 0.126932 BFGS: 140 16:25:36 0.106559 0.118950 BFGS: 141 16:25:36 0.093054 0.111091 BFGS: 142 16:25:36 0.080750 0.103351 BFGS: 143 16:25:36 0.069626 0.095730 BFGS: 144 16:25:36 0.059655 0.088225 BFGS: 145 16:25:36 0.050594 0.080833 BFGS: 146 16:25:36 0.042320 0.073552 BFGS: 147 16:25:36 0.034820 0.066380 BFGS: 148 16:25:36 0.028083 0.059313 BFGS: 149 16:25:36 0.022099 0.052352 BFGS: 150 16:25:36 0.016855 0.045493 BFGS: 151 16:25:36 0.012342 0.038735 BFGS: 152 16:25:36 0.008547 0.032075 BFGS: 153 16:25:36 0.005461 0.025514 BFGS: 154 16:25:36 0.003074 0.019047 BFGS: 155 16:25:36 0.001374 0.012675 BFGS: 156 16:25:36 0.000353 0.006395 BFGS: 157 16:25:36 0.000000 0.000205 BFGS: 158 16:25:36 0.000000 0.000002 BFGS: 159 16:25:36 0.000000 0.000000 Minimization converged after 159 steps. Maximum force component: 4.095757460335749e-33 eV/Angstrom Maximum stress component: 2.7992972991318445e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 5.10665484e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.60362595e-33 5.00000000e-01 2.50000000e-01] [5.00000000e-01 1.73607648e-32 7.50000000e-01]] cellpar = Cell([[14.177592396414592, -1.583464827309887e-35, 2.207723867365454e-37], [-4.879104911735446e-36, 14.177592396414596, 8.213243145152716e-18], [-9.954286719934957e-39, 4.447213229483079e-18, 7.768107550906051]]) forces = [[ 1.36525249e-33 4.09575746e-33 2.37271964e-51] [ 1.36525249e-33 1.70656561e-34 9.88633182e-53] [-1.36525249e-33 2.73050497e-33 -3.31843859e-35] [-1.36525249e-33 2.55984841e-33 1.48294977e-51]] stress = [-2.79929730e-12 -2.79929730e-12 -4.20188843e-13 -4.93530523e-30 -3.40359881e-51 7.25881501e-65] 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