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 14:40:50 74.224584 25.751385 BFGS: 1 14:40:50 70.490507 24.434584 BFGS: 2 14:40:50 66.935827 23.249366 BFGS: 3 14:40:50 63.593093 22.122091 BFGS: 4 14:40:50 60.452248 21.061479 BFGS: 5 14:40:50 57.502943 20.120492 BFGS: 6 14:40:50 54.734792 19.229588 BFGS: 7 14:40:50 52.137546 18.385632 BFGS: 8 14:40:50 49.701212 17.585592 BFGS: 9 14:40:50 47.416129 16.826544 BFGS: 10 14:40:50 45.273021 16.105677 BFGS: 11 14:40:50 43.263030 15.420297 BFGS: 12 14:40:50 41.377739 14.767832 BFGS: 13 14:40:50 39.609179 14.145838 BFGS: 14 14:40:50 37.949838 13.551997 BFGS: 15 14:40:50 36.392653 12.984130 BFGS: 16 14:40:50 34.931006 12.440193 BFGS: 17 14:40:50 33.558715 11.918280 BFGS: 18 14:40:50 32.270021 11.416625 BFGS: 19 14:40:50 31.059571 10.933599 BFGS: 20 14:40:50 29.922403 10.467711 BFGS: 21 14:40:50 28.853359 10.020693 BFGS: 22 14:40:50 27.839719 9.591402 BFGS: 23 14:40:50 26.874299 9.176083 BFGS: 24 14:40:50 25.956020 8.788993 BFGS: 25 14:40:50 25.078625 8.470210 BFGS: 26 14:40:50 24.238225 8.187840 BFGS: 27 14:40:50 23.436024 7.910684 BFGS: 28 14:40:50 22.669847 7.638447 BFGS: 29 14:40:50 21.937745 7.370857 BFGS: 30 14:40:50 21.237970 7.107669 BFGS: 31 14:40:50 20.568945 6.848660 BFGS: 32 14:40:50 19.929242 6.593634 BFGS: 33 14:40:50 19.317568 6.342412 BFGS: 34 14:40:50 18.732748 6.094837 BFGS: 35 14:40:50 18.173713 5.850770 BFGS: 36 14:40:50 17.639487 5.610090 BFGS: 37 14:40:50 17.129181 5.372687 BFGS: 38 14:40:50 16.637758 5.283858 BFGS: 39 14:40:50 16.167477 5.203163 BFGS: 40 14:40:50 15.716836 5.123244 BFGS: 41 14:40:50 15.284214 5.044482 BFGS: 42 14:40:50 14.868243 4.967117 BFGS: 43 14:40:50 14.467744 4.891281 BFGS: 44 14:40:50 14.081683 4.817038 BFGS: 45 14:40:50 13.709142 4.744397 BFGS: 46 14:40:50 13.349296 4.673332 BFGS: 47 14:40:50 13.001398 4.603795 BFGS: 48 14:40:50 12.664769 4.535721 BFGS: 49 14:40:50 12.338787 4.469038 BFGS: 50 14:40:50 12.022879 4.403670 BFGS: 51 14:40:50 11.716520 4.339539 BFGS: 52 14:40:50 11.419221 4.276569 BFGS: 53 14:40:50 11.130533 4.214687 BFGS: 54 14:40:50 10.850037 4.153824 BFGS: 55 14:40:50 10.577347 4.093915 BFGS: 56 14:40:50 10.312100 4.034901 BFGS: 57 14:40:50 10.053963 3.976725 BFGS: 58 14:40:50 9.802622 3.919338 BFGS: 59 14:40:50 9.557786 3.862694 BFGS: 60 14:40:50 9.319183 3.806751 BFGS: 61 14:40:50 9.086560 3.751471 BFGS: 62 14:40:50 8.859679 3.696822 BFGS: 63 14:40:50 8.638317 3.642773 BFGS: 64 14:40:50 8.422267 3.589298 BFGS: 65 14:40:50 8.211049 3.536369 BFGS: 66 14:40:50 8.003651 3.483872 BFGS: 67 14:40:50 7.800018 3.431736 BFGS: 68 14:40:50 7.600097 3.379916 BFGS: 69 14:40:50 7.403830 3.328381 BFGS: 70 14:40:50 7.211162 3.277115 BFGS: 71 14:40:50 7.022037 3.226111 BFGS: 72 14:40:50 6.836401 3.175365 BFGS: 73 14:40:50 6.654201 3.124880 BFGS: 74 14:40:50 6.475384 3.074660 BFGS: 75 14:40:50 6.299900 3.024712 BFGS: 76 14:40:50 6.127701 2.975044 BFGS: 77 14:40:50 5.958737 2.925662 BFGS: 78 14:40:50 5.792962 2.876575 BFGS: 79 14:40:50 5.630332 2.827790 BFGS: 80 14:40:50 5.470801 2.779316 BFGS: 81 14:40:50 5.314327 2.731160 BFGS: 82 14:40:50 5.160868 2.683328 BFGS: 83 14:40:50 5.010383 2.635827 BFGS: 84 14:40:50 4.862832 2.588664 BFGS: 85 14:40:50 4.718176 2.541843 BFGS: 86 14:40:50 4.576376 2.495371 BFGS: 87 14:40:50 4.437396 2.449252 BFGS: 88 14:40:50 4.301199 2.403490 BFGS: 89 14:40:50 4.167749 2.358090 BFGS: 90 14:40:50 4.037011 2.313054 BFGS: 91 14:40:50 3.908950 2.268387 BFGS: 92 14:40:50 3.783533 2.224091 BFGS: 93 14:40:50 3.660726 2.180169 BFGS: 94 14:40:50 3.540496 2.136622 BFGS: 95 14:40:50 3.422813 2.093454 BFGS: 96 14:40:50 3.307643 2.050665 BFGS: 97 14:40:50 3.194957 2.008258 BFGS: 98 14:40:50 3.084723 1.966232 BFGS: 99 14:40:50 2.976911 1.924590 BFGS: 100 14:40:50 2.871493 1.883331 BFGS: 101 14:40:50 2.768438 1.842457 BFGS: 102 14:40:50 2.667719 1.801968 BFGS: 103 14:40:50 2.569306 1.761863 BFGS: 104 14:40:50 2.473172 1.722142 BFGS: 105 14:40:50 2.379289 1.682806 BFGS: 106 14:40:50 2.287630 1.643854 BFGS: 107 14:40:50 2.198169 1.605285 BFGS: 108 14:40:50 2.110879 1.567098 BFGS: 109 14:40:50 2.025734 1.529293 BFGS: 110 14:40:50 1.942708 1.491869 BFGS: 111 14:40:50 1.861775 1.454824 BFGS: 112 14:40:50 1.782912 1.418158 BFGS: 113 14:40:50 1.706092 1.381868 BFGS: 114 14:40:50 1.631292 1.345954 BFGS: 115 14:40:50 1.558487 1.310414 BFGS: 116 14:40:50 1.487654 1.275247 BFGS: 117 14:40:50 1.418768 1.240449 BFGS: 118 14:40:50 1.351807 1.206021 BFGS: 119 14:40:50 1.286748 1.171960 BFGS: 120 14:40:50 1.223567 1.138263 BFGS: 121 14:40:50 1.162243 1.104930 BFGS: 122 14:40:50 1.102752 1.071958 BFGS: 123 14:40:50 1.045075 1.039344 BFGS: 124 14:40:50 0.989187 1.007087 BFGS: 125 14:40:50 0.935069 0.975185 BFGS: 126 14:40:51 0.882698 0.943635 BFGS: 127 14:40:51 0.832054 0.912434 BFGS: 128 14:40:51 0.783116 0.881582 BFGS: 129 14:40:51 0.735864 0.851074 BFGS: 130 14:40:51 0.690277 0.820910 BFGS: 131 14:40:51 0.646336 0.791085 BFGS: 132 14:40:51 0.604020 0.761599 BFGS: 133 14:40:51 0.563310 0.732448 BFGS: 134 14:40:51 0.524187 0.703630 BFGS: 135 14:40:51 0.486631 0.675143 BFGS: 136 14:40:51 0.450623 0.646983 BFGS: 137 14:40:51 0.416146 0.619149 BFGS: 138 14:40:51 0.383179 0.591638 BFGS: 139 14:40:51 0.351706 0.564447 BFGS: 140 14:40:51 0.321707 0.537574 BFGS: 141 14:40:51 0.293165 0.511015 BFGS: 142 14:40:51 0.266062 0.484770 BFGS: 143 14:40:51 0.240381 0.458834 BFGS: 144 14:40:51 0.216104 0.433206 BFGS: 145 14:40:51 0.193215 0.407883 BFGS: 146 14:40:51 0.171696 0.382861 BFGS: 147 14:40:51 0.151530 0.358140 BFGS: 148 14:40:51 0.132702 0.333716 BFGS: 149 14:40:51 0.115194 0.309587 BFGS: 150 14:40:51 0.098990 0.285749 BFGS: 151 14:40:51 0.084075 0.262202 BFGS: 152 14:40:51 0.070432 0.238942 BFGS: 153 14:40:51 0.058047 0.215967 BFGS: 154 14:40:51 0.046902 0.193274 BFGS: 155 14:40:51 0.036984 0.170862 BFGS: 156 14:40:51 0.028277 0.148728 BFGS: 157 14:40:51 0.020766 0.126870 BFGS: 158 14:40:51 0.014436 0.105287 BFGS: 159 14:40:51 0.009273 0.083976 BFGS: 160 14:40:51 0.005263 0.062937 BFGS: 161 14:40:51 0.002390 0.042169 BFGS: 162 14:40:51 0.000642 0.021676 BFGS: 163 14:40:51 0.000004 0.002741 BFGS: 164 14:40:51 0.000000 0.000568 BFGS: 165 14:40:51 0.000000 0.000056 BFGS: 166 14:40:51 -0.000000 0.000000 Minimization converged after 166 steps. Maximum force component: 1.3491724916085041e-09 eV/Angstrom Maximum stress component: 2.2907700110644214e-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([[6.220641395158759, -7.508456356616213e-17, 6.062249610355683e-35], [-3.1103206975793793, 5.387233476040557, 2.1198899581983925e-34], [3.243318526097164e-35, 3.3909253629230226e-34, 19.332039645340252]]) forces = [[ 1.48543361e-42 -2.60043206e-42 -1.34917249e-09] [ 1.48543361e-42 -2.60043206e-42 -1.34917249e-09] [-1.48543361e-42 2.60043206e-42 1.34917249e-09] [-1.48543361e-42 2.60043206e-42 1.34917249e-09]] stress = [-7.10759980e-43 -7.10759980e-43 -2.29077001e-11 -7.30494704e-44 -3.18025454e-44 9.01562556e-60] 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