element(s): ['Si'] AFLOW prototype label: A_hP4_194_f Parameter names: ['a', 'c/a', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.8496', '1.6527431', '0.56294015'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0.33333333 0.66666667 0.56294015]] spacegroup = 194 cell = [[3.8496, 0, 0], [-1.9248, 3.3338513944086, 0], [0, 0, 6.3624]] ========================================= Step Time Energy fmax BFGS: 0 15:32:39 74.224584 25.7514 BFGS: 1 15:32:39 70.490507 24.4346 BFGS: 2 15:32:39 66.935827 23.2494 BFGS: 3 15:32:39 63.593093 22.1221 BFGS: 4 15:32:39 60.452248 21.0615 BFGS: 5 15:32:39 57.502943 20.1205 BFGS: 6 15:32:39 54.734792 19.2296 BFGS: 7 15:32:39 52.137546 18.3856 BFGS: 8 15:32:39 49.701212 17.5856 BFGS: 9 15:32:39 47.416129 16.8265 BFGS: 10 15:32:39 45.273021 16.1057 BFGS: 11 15:32:39 43.263030 15.4203 BFGS: 12 15:32:39 41.377739 14.7678 BFGS: 13 15:32:39 39.609179 14.1458 BFGS: 14 15:32:39 37.949838 13.5520 BFGS: 15 15:32:39 36.392653 12.9841 BFGS: 16 15:32:39 34.931006 12.4402 BFGS: 17 15:32:39 33.558715 11.9183 BFGS: 18 15:32:39 32.270021 11.4166 BFGS: 19 15:32:39 31.059571 10.9336 BFGS: 20 15:32:39 29.922403 10.4677 BFGS: 21 15:32:39 28.853359 10.0207 BFGS: 22 15:32:39 27.839719 9.5914 BFGS: 23 15:32:39 26.874299 9.1761 BFGS: 24 15:32:39 25.956020 8.7890 BFGS: 25 15:32:39 25.078625 8.4702 BFGS: 26 15:32:39 24.238225 8.1878 BFGS: 27 15:32:39 23.436024 7.9107 BFGS: 28 15:32:39 22.669847 7.6384 BFGS: 29 15:32:39 21.937745 7.3709 BFGS: 30 15:32:39 21.237970 7.1077 BFGS: 31 15:32:39 20.568945 6.8487 BFGS: 32 15:32:39 19.929242 6.5936 BFGS: 33 15:32:39 19.317568 6.3424 BFGS: 34 15:32:39 18.732748 6.0948 BFGS: 35 15:32:39 18.173713 5.8508 BFGS: 36 15:32:39 17.639487 5.6101 BFGS: 37 15:32:39 17.129181 5.3727 BFGS: 38 15:32:39 16.637758 5.2839 BFGS: 39 15:32:39 16.167477 5.2032 BFGS: 40 15:32:39 15.716836 5.1232 BFGS: 41 15:32:39 15.284214 5.0445 BFGS: 42 15:32:39 14.868243 4.9671 BFGS: 43 15:32:39 14.467744 4.8913 BFGS: 44 15:32:39 14.081683 4.8170 BFGS: 45 15:32:39 13.709142 4.7444 BFGS: 46 15:32:39 13.349296 4.6733 BFGS: 47 15:32:39 13.001398 4.6038 BFGS: 48 15:32:39 12.664769 4.5357 BFGS: 49 15:32:39 12.338787 4.4690 BFGS: 50 15:32:39 12.022879 4.4037 BFGS: 51 15:32:39 11.716520 4.3395 BFGS: 52 15:32:39 11.419221 4.2766 BFGS: 53 15:32:39 11.130533 4.2147 BFGS: 54 15:32:39 10.850037 4.1538 BFGS: 55 15:32:39 10.577347 4.0939 BFGS: 56 15:32:39 10.312100 4.0349 BFGS: 57 15:32:39 10.053963 3.9767 BFGS: 58 15:32:39 9.802622 3.9193 BFGS: 59 15:32:39 9.557786 3.8627 BFGS: 60 15:32:39 9.319183 3.8068 BFGS: 61 15:32:39 9.086560 3.7515 BFGS: 62 15:32:39 8.859679 3.6968 BFGS: 63 15:32:39 8.638317 3.6428 BFGS: 64 15:32:39 8.422267 3.5893 BFGS: 65 15:32:39 8.211049 3.5364 BFGS: 66 15:32:39 8.003651 3.4839 BFGS: 67 15:32:39 7.800018 3.4317 BFGS: 68 15:32:39 7.600097 3.3799 BFGS: 69 15:32:39 7.403830 3.3284 BFGS: 70 15:32:39 7.211162 3.2771 BFGS: 71 15:32:39 7.022037 3.2261 BFGS: 72 15:32:39 6.836401 3.1754 BFGS: 73 15:32:39 6.654201 3.1249 BFGS: 74 15:32:39 6.475384 3.0747 BFGS: 75 15:32:39 6.299900 3.0247 BFGS: 76 15:32:39 6.127701 2.9750 BFGS: 77 15:32:39 5.958737 2.9257 BFGS: 78 15:32:39 5.792962 2.8766 BFGS: 79 15:32:39 5.630332 2.8278 BFGS: 80 15:32:39 5.470801 2.7793 BFGS: 81 15:32:39 5.314327 2.7312 BFGS: 82 15:32:39 5.160868 2.6833 BFGS: 83 15:32:39 5.010383 2.6358 BFGS: 84 15:32:39 4.862832 2.5887 BFGS: 85 15:32:39 4.718176 2.5418 BFGS: 86 15:32:39 4.576376 2.4954 BFGS: 87 15:32:39 4.437396 2.4493 BFGS: 88 15:32:39 4.301199 2.4035 BFGS: 89 15:32:39 4.167749 2.3581 BFGS: 90 15:32:39 4.037011 2.3131 BFGS: 91 15:32:39 3.908950 2.2684 BFGS: 92 15:32:39 3.783533 2.2241 BFGS: 93 15:32:39 3.660726 2.1802 BFGS: 94 15:32:39 3.540496 2.1366 BFGS: 95 15:32:39 3.422813 2.0935 BFGS: 96 15:32:39 3.307643 2.0507 BFGS: 97 15:32:39 3.194957 2.0083 BFGS: 98 15:32:39 3.084723 1.9662 BFGS: 99 15:32:39 2.976911 1.9246 BFGS: 100 15:32:39 2.871493 1.8833 BFGS: 101 15:32:39 2.768438 1.8425 BFGS: 102 15:32:39 2.667719 1.8020 BFGS: 103 15:32:39 2.569306 1.7619 BFGS: 104 15:32:39 2.473172 1.7221 BFGS: 105 15:32:39 2.379289 1.6828 BFGS: 106 15:32:39 2.287630 1.6439 BFGS: 107 15:32:39 2.198169 1.6053 BFGS: 108 15:32:39 2.110879 1.5671 BFGS: 109 15:32:39 2.025734 1.5293 BFGS: 110 15:32:39 1.942708 1.4919 BFGS: 111 15:32:39 1.861775 1.4548 BFGS: 112 15:32:39 1.782912 1.4182 BFGS: 113 15:32:39 1.706092 1.3819 BFGS: 114 15:32:39 1.631292 1.3460 BFGS: 115 15:32:39 1.558487 1.3104 BFGS: 116 15:32:39 1.487654 1.2752 BFGS: 117 15:32:39 1.418768 1.2404 BFGS: 118 15:32:39 1.351807 1.2060 BFGS: 119 15:32:39 1.286748 1.1720 BFGS: 120 15:32:39 1.223567 1.1383 BFGS: 121 15:32:39 1.162243 1.1049 BFGS: 122 15:32:39 1.102752 1.0720 BFGS: 123 15:32:39 1.045075 1.0393 BFGS: 124 15:32:39 0.989187 1.0071 BFGS: 125 15:32:39 0.935069 0.9752 BFGS: 126 15:32:39 0.882698 0.9436 BFGS: 127 15:32:39 0.832054 0.9124 BFGS: 128 15:32:39 0.783116 0.8816 BFGS: 129 15:32:39 0.735864 0.8511 BFGS: 130 15:32:39 0.690277 0.8209 BFGS: 131 15:32:39 0.646336 0.7911 BFGS: 132 15:32:39 0.604020 0.7616 BFGS: 133 15:32:39 0.563310 0.7324 BFGS: 134 15:32:39 0.524187 0.7036 BFGS: 135 15:32:39 0.486631 0.6751 BFGS: 136 15:32:40 0.450623 0.6470 BFGS: 137 15:32:40 0.416146 0.6191 BFGS: 138 15:32:40 0.383179 0.5916 BFGS: 139 15:32:40 0.351706 0.5644 BFGS: 140 15:32:40 0.321707 0.5376 BFGS: 141 15:32:40 0.293165 0.5110 BFGS: 142 15:32:40 0.266062 0.4848 BFGS: 143 15:32:40 0.240381 0.4588 BFGS: 144 15:32:40 0.216104 0.4332 BFGS: 145 15:32:40 0.193215 0.4079 BFGS: 146 15:32:40 0.171696 0.3829 BFGS: 147 15:32:40 0.151530 0.3581 BFGS: 148 15:32:40 0.132702 0.3337 BFGS: 149 15:32:40 0.115194 0.3096 BFGS: 150 15:32:40 0.098990 0.2857 BFGS: 151 15:32:40 0.084075 0.2622 BFGS: 152 15:32:40 0.070432 0.2389 BFGS: 153 15:32:40 0.058047 0.2160 BFGS: 154 15:32:40 0.046902 0.1933 BFGS: 155 15:32:40 0.036984 0.1709 BFGS: 156 15:32:40 0.028277 0.1487 BFGS: 157 15:32:40 0.020766 0.1269 BFGS: 158 15:32:40 0.014436 0.1053 BFGS: 159 15:32:40 0.009273 0.0840 BFGS: 160 15:32:40 0.005263 0.0629 BFGS: 161 15:32:40 0.002390 0.0422 BFGS: 162 15:32:40 0.000642 0.0217 BFGS: 163 15:32:40 0.000004 0.0027 BFGS: 164 15:32:40 0.000000 0.0006 BFGS: 165 15:32:40 0.000000 0.0001 BFGS: 166 15:32:40 -0.000000 0.0000 Minimization converged after 166 steps. Maximum force component: 1.3491744294523308e-09 eV/Angstrom Maximum stress component: 2.290773301344234e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[0.33333333 0.66666667 0.6077491 ] [0.66666666 0.33333334 0.1077491 ] [0.66666666 0.33333334 0.3922509 ] [0.33333333 0.66666667 0.8922509 ]] cellpar = Cell([[6.220641395158172, -6.120286207971583e-18, -5.07412616699408e-36], [-3.110320697579086, 5.387233476040049, -7.27842886525517e-35], [4.800211301469572e-36, 3.290227525843219e-34, 19.33203964534084]]) forces = [[-1.48803211e-42 -2.59972933e-42 -1.34917443e-09] [-1.48804607e-42 -2.59877257e-42 -1.34917443e-09] [ 1.48804607e-42 2.59877257e-42 1.34917443e-09] [ 1.48803211e-42 2.59972933e-42 1.34917443e-09]] stress = [-4.62595752e-43 -4.62595752e-43 -2.29077330e-11 7.31115061e-44 -3.63655669e-47 -5.11497389e-59] energy per atom = -2.220446049250313e-16 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0