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 17:14:59 101.603004 29.7758 BFGS: 1 17:14:59 97.264795 28.2587 BFGS: 2 17:14:59 93.137650 26.8952 BFGS: 3 17:14:59 89.233344 25.6417 BFGS: 4 17:14:59 85.507131 24.4927 BFGS: 5 17:14:59 81.935700 23.3826 BFGS: 6 17:14:59 78.515550 22.3098 BFGS: 7 17:14:59 75.260963 21.3101 BFGS: 8 17:14:59 72.148309 20.3611 BFGS: 9 17:14:59 69.170509 19.4427 BFGS: 10 17:14:59 66.334603 18.5570 BFGS: 11 17:14:59 63.634731 17.7026 BFGS: 12 17:14:59 61.065162 16.8800 BFGS: 13 17:14:59 58.612287 16.0883 BFGS: 14 17:14:59 56.258222 15.3738 BFGS: 15 17:14:59 54.013929 14.7006 BFGS: 16 17:14:59 51.880920 14.0745 BFGS: 17 17:14:59 49.853585 13.4706 BFGS: 18 17:14:59 47.926771 12.8878 BFGS: 19 17:14:59 46.095722 12.3249 BFGS: 20 17:14:59 44.356035 11.7811 BFGS: 21 17:14:59 42.703623 11.2554 BFGS: 22 17:14:59 41.134683 10.7469 BFGS: 23 17:14:59 39.645554 10.2577 BFGS: 24 17:14:59 38.226782 9.7962 BFGS: 25 17:14:59 36.864866 9.3469 BFGS: 26 17:14:59 35.558910 8.9093 BFGS: 27 17:14:59 34.308002 8.4832 BFGS: 28 17:14:59 33.110615 8.0812 BFGS: 29 17:14:59 31.959512 7.7106 BFGS: 30 17:14:59 30.848722 7.4316 BFGS: 31 17:14:59 29.763632 7.1616 BFGS: 32 17:14:59 28.727983 6.9001 BFGS: 33 17:14:59 27.739642 6.6501 BFGS: 34 17:14:59 26.790612 6.4340 BFGS: 35 17:14:59 25.869670 6.2233 BFGS: 36 17:14:59 24.976216 6.0178 BFGS: 37 17:14:59 24.109665 5.8175 BFGS: 38 17:14:59 23.269443 5.6222 BFGS: 39 17:14:59 22.454990 5.4317 BFGS: 40 17:14:59 21.665758 5.2459 BFGS: 41 17:14:59 20.901214 5.0647 BFGS: 42 17:14:59 20.160833 4.8879 BFGS: 43 17:14:59 19.444081 4.7189 BFGS: 44 17:14:59 18.749175 4.5749 BFGS: 45 17:14:59 18.076093 4.4344 BFGS: 46 17:14:59 17.424270 4.2974 BFGS: 47 17:14:59 16.793158 4.1639 BFGS: 48 17:14:59 16.182228 4.0336 BFGS: 49 17:14:59 15.590968 3.9065 BFGS: 50 17:14:59 15.018881 3.7826 BFGS: 51 17:14:59 14.465486 3.6616 BFGS: 52 17:14:59 13.930318 3.5435 BFGS: 53 17:14:59 13.412926 3.4283 BFGS: 54 17:14:59 12.912873 3.3158 BFGS: 55 17:14:59 12.429735 3.2059 BFGS: 56 17:14:59 11.963101 3.0986 BFGS: 57 17:14:59 11.512573 2.9939 BFGS: 58 17:14:59 11.077764 2.8915 BFGS: 59 17:14:59 10.658299 2.7915 BFGS: 60 17:14:59 10.253815 2.6938 BFGS: 61 17:14:59 9.863957 2.5984 BFGS: 62 17:14:59 9.488383 2.5051 BFGS: 63 17:14:59 9.126760 2.4139 BFGS: 64 17:14:59 8.778764 2.3247 BFGS: 65 17:14:59 8.443910 2.2402 BFGS: 66 17:14:59 8.120401 2.1609 BFGS: 67 17:14:59 7.807464 2.0832 BFGS: 68 17:14:59 7.504895 2.0071 BFGS: 69 17:14:59 7.212494 1.9327 BFGS: 70 17:14:59 6.930067 1.8597 BFGS: 71 17:14:59 6.657423 1.7940 BFGS: 72 17:14:59 6.394378 1.7367 BFGS: 73 17:14:59 6.140749 1.6806 BFGS: 74 17:14:59 5.896723 1.6256 BFGS: 75 17:14:59 5.662626 1.5718 BFGS: 76 17:14:59 5.438193 1.5192 BFGS: 77 17:14:59 5.223164 1.4677 BFGS: 78 17:14:59 5.017291 1.4174 BFGS: 79 17:14:59 4.820332 1.3682 BFGS: 80 17:14:59 4.632052 1.3200 BFGS: 81 17:14:59 4.452223 1.2729 BFGS: 82 17:14:59 4.280604 1.2277 BFGS: 83 17:14:59 4.115319 1.1896 BFGS: 84 17:14:59 3.954717 1.1523 BFGS: 85 17:14:59 3.798716 1.1157 BFGS: 86 17:14:59 3.647235 1.0798 BFGS: 87 17:14:59 3.500197 1.0446 BFGS: 88 17:14:59 3.357524 1.0100 BFGS: 89 17:14:59 3.219140 0.9760 BFGS: 90 17:14:59 3.084973 0.9427 BFGS: 91 17:14:59 2.954950 0.9100 BFGS: 92 17:14:59 2.829001 0.8779 BFGS: 93 17:14:59 2.707055 0.8464 BFGS: 94 17:14:59 2.589047 0.8154 BFGS: 95 17:14:59 2.474910 0.7850 BFGS: 96 17:14:59 2.364579 0.7552 BFGS: 97 17:14:59 2.257990 0.7259 BFGS: 98 17:14:59 2.155083 0.6971 BFGS: 99 17:14:59 2.055795 0.6688 BFGS: 100 17:14:59 1.960068 0.6411 BFGS: 101 17:14:59 1.867843 0.6138 BFGS: 102 17:14:59 1.779064 0.5870 BFGS: 103 17:14:59 1.693675 0.5635 BFGS: 104 17:14:59 1.611621 0.5424 BFGS: 105 17:14:59 1.532849 0.5216 BFGS: 106 17:14:59 1.457307 0.5011 BFGS: 107 17:14:59 1.384943 0.4810 BFGS: 108 17:14:59 1.315708 0.4612 BFGS: 109 17:14:59 1.249553 0.4417 BFGS: 110 17:14:59 1.186396 0.4241 BFGS: 111 17:14:59 1.125491 0.4113 BFGS: 112 17:14:59 1.066546 0.3987 BFGS: 113 17:14:59 1.009576 0.3863 BFGS: 114 17:14:59 0.954547 0.3741 BFGS: 115 17:14:59 0.901426 0.3622 BFGS: 116 17:14:59 0.850180 0.3504 BFGS: 117 17:14:59 0.800775 0.3388 BFGS: 118 17:14:59 0.753179 0.3275 BFGS: 119 17:14:59 0.707362 0.3163 BFGS: 120 17:14:59 0.663292 0.3053 BFGS: 121 17:14:59 0.620940 0.2945 BFGS: 122 17:14:59 0.580275 0.2838 BFGS: 123 17:14:59 0.541270 0.2734 BFGS: 124 17:14:59 0.503896 0.2631 BFGS: 125 17:14:59 0.468124 0.2529 BFGS: 126 17:14:59 0.433928 0.2430 BFGS: 127 17:14:59 0.401282 0.2332 BFGS: 128 17:14:59 0.370158 0.2235 BFGS: 129 17:14:59 0.340532 0.2140 BFGS: 130 17:14:59 0.312377 0.2047 BFGS: 131 17:14:59 0.285670 0.1955 BFGS: 132 17:14:59 0.260386 0.1864 BFGS: 133 17:14:59 0.236501 0.1775 BFGS: 134 17:14:59 0.213991 0.1688 BFGS: 135 17:14:59 0.192834 0.1601 BFGS: 136 17:14:59 0.173007 0.1516 BFGS: 137 17:14:59 0.154488 0.1433 BFGS: 138 17:14:59 0.137255 0.1350 BFGS: 139 17:14:59 0.121285 0.1269 BFGS: 140 17:14:59 0.106559 0.1190 BFGS: 141 17:14:59 0.093054 0.1111 BFGS: 142 17:14:59 0.080750 0.1034 BFGS: 143 17:14:59 0.069626 0.0957 BFGS: 144 17:14:59 0.059655 0.0882 BFGS: 145 17:14:59 0.050594 0.0808 BFGS: 146 17:14:59 0.042320 0.0736 BFGS: 147 17:14:59 0.034820 0.0664 BFGS: 148 17:14:59 0.028083 0.0593 BFGS: 149 17:14:59 0.022099 0.0524 BFGS: 150 17:14:59 0.016855 0.0455 BFGS: 151 17:14:59 0.012342 0.0387 BFGS: 152 17:14:59 0.008547 0.0321 BFGS: 153 17:14:59 0.005461 0.0255 BFGS: 154 17:14:59 0.003074 0.0190 BFGS: 155 17:14:59 0.001374 0.0127 BFGS: 156 17:14:59 0.000353 0.0064 BFGS: 157 17:14:59 0.000000 0.0002 BFGS: 158 17:14:59 0.000000 0.0000 BFGS: 159 17:14:59 0.000000 0.0000 Minimization converged after 159 steps. Maximum force component: 1.0922019894228618e-32 eV/Angstrom Maximum stress component: 2.7992948519736152e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 1.28600382e-32 3.83942019e-32] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [3.20664198e-32 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01]] cellpar = Cell([[14.177592396414536, -3.2552091114190043e-35, -1.871706366306129e-34], [-4.931925058248646e-36, 14.177592396414536, -2.7858679056444313e-16], [-9.954286719935447e-39, -1.5327287153403272e-16, 7.7681075509065005]]) forces = [[ 3.79941686e-69 -1.09220199e-32 2.14615457e-49] [ 4.79281472e-73 7.37982032e-51 -3.74020774e-34] [-3.79941686e-69 1.09220199e-32 -2.14615457e-49] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-2.79929485e-12 -2.79929485e-12 -4.20188476e-13 3.87465266e-28 -3.42545480e-51 -4.12532073e-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