element(s): ['Ca', 'Si'] AFLOW prototype label: AB2_hR6_166_c_2c Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.8848956', '7.8159275', '0.91996424', '0.81742379', '0.65322287'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.41996424] [0. 0. 0.31742379] [0. 0. 0.15322287]] spacegroup = 166 cell = [[3.8849, 0, 0], [-1.94245, 3.3644220911622, 0], [0, 0, 30.3641]] ========================================= Step Time Energy fmax BFGS: 0 15:20:31 -98.137973 7.898704 BFGS: 1 15:20:31 -100.137874 7.884127 BFGS: 2 15:20:31 -101.895753 7.826406 BFGS: 3 15:20:31 -103.463640 7.735980 BFGS: 4 15:20:31 -104.881162 7.619256 BFGS: 5 15:20:31 -106.178772 7.481529 BFGS: 6 15:20:31 -107.380107 7.327952 BFGS: 7 15:20:31 -108.503248 7.157706 BFGS: 8 15:20:31 -109.561319 6.974252 BFGS: 9 15:20:31 -110.565066 6.788478 BFGS: 10 15:20:31 -111.523577 6.594001 BFGS: 11 15:20:31 -112.442215 6.378763 BFGS: 12 15:20:31 -113.326027 6.154532 BFGS: 13 15:20:31 -114.178988 5.922133 BFGS: 14 15:20:31 -115.004382 5.683067 BFGS: 15 15:20:31 -115.804839 5.436936 BFGS: 16 15:20:31 -116.584356 5.195564 BFGS: 17 15:20:31 -117.336440 4.948702 BFGS: 18 15:20:31 -118.049162 4.745999 BFGS: 19 15:20:31 -118.726352 4.672563 BFGS: 20 15:20:31 -119.372864 4.588785 BFGS: 21 15:20:32 -119.992377 4.497137 BFGS: 22 15:20:32 -120.589952 4.411006 BFGS: 23 15:20:32 -121.167521 4.302319 BFGS: 24 15:20:32 -121.727218 4.182784 BFGS: 25 15:20:32 -122.271366 4.051438 BFGS: 26 15:20:32 -122.801889 3.907168 BFGS: 27 15:20:32 -123.320313 3.748676 BFGS: 28 15:20:32 -123.828119 3.578319 BFGS: 29 15:20:32 -124.325513 3.391289 BFGS: 30 15:20:32 -124.812809 3.180465 BFGS: 31 15:20:32 -125.289836 2.947817 BFGS: 32 15:20:32 -125.755756 2.690591 BFGS: 33 15:20:32 -126.209094 2.405268 BFGS: 34 15:20:32 -126.647542 2.087440 BFGS: 35 15:20:32 -127.068057 1.735787 BFGS: 36 15:20:32 -127.449047 1.455336 BFGS: 37 15:20:32 -127.781804 1.324532 BFGS: 38 15:20:32 -128.062534 1.171981 BFGS: 39 15:20:32 -128.288406 0.984892 BFGS: 40 15:20:32 -128.458799 0.760877 BFGS: 41 15:20:32 -128.575805 0.821959 BFGS: 42 15:20:32 -128.648545 1.245949 BFGS: 43 15:20:32 -128.701009 1.601657 BFGS: 44 15:20:32 -128.767200 1.849338 BFGS: 45 15:20:32 -128.846892 1.999156 BFGS: 46 15:20:32 -128.926911 2.089343 BFGS: 47 15:20:32 -129.008664 2.152346 BFGS: 48 15:20:32 -129.092347 2.200158 BFGS: 49 15:20:32 -129.177775 2.240974 BFGS: 50 15:20:33 -129.264242 2.277725 BFGS: 51 15:20:33 -129.351729 2.309667 BFGS: 52 15:20:33 -129.440138 2.338044 BFGS: 53 15:20:33 -129.529383 2.363595 BFGS: 54 15:20:33 -129.619404 2.386651 BFGS: 55 15:20:33 -129.710783 2.398995 BFGS: 56 15:20:33 -129.801948 2.422491 BFGS: 57 15:20:33 -129.893197 2.470224 BFGS: 58 15:20:33 -129.984455 2.630694 BFGS: 59 15:20:33 -130.075674 2.793830 BFGS: 60 15:20:33 -130.166818 2.958634 BFGS: 61 15:20:33 -130.257866 3.125455 BFGS: 62 15:20:33 -130.348807 3.293730 BFGS: 63 15:20:33 -130.439642 3.463469 BFGS: 64 15:20:33 -130.530383 3.634263 BFGS: 65 15:20:33 -130.621238 3.802474 BFGS: 66 15:20:33 -130.712311 3.977826 BFGS: 67 15:20:33 -130.803174 4.149658 BFGS: 68 15:20:33 -130.894066 4.327585 BFGS: 69 15:20:33 -130.984975 4.499976 BFGS: 70 15:20:33 -131.075965 4.676029 BFGS: 71 15:20:33 -131.167046 4.847855 BFGS: 72 15:20:33 -131.258332 5.021829 BFGS: 73 15:20:33 -131.349774 5.193067 BFGS: 74 15:20:33 -131.441482 5.365896 BFGS: 75 15:20:34 -131.534155 5.523621 BFGS: 76 15:20:34 -131.626830 5.694445 BFGS: 77 15:20:34 -131.719861 5.860961 BFGS: 78 15:20:34 -131.813309 6.028039 BFGS: 79 15:20:34 -131.907204 6.190870 BFGS: 80 15:20:34 -132.001620 6.353822 BFGS: 81 15:20:34 -132.096586 6.512511 BFGS: 82 15:20:34 -132.192217 6.670913 BFGS: 83 15:20:34 -132.288491 6.824696 BFGS: 84 15:20:34 -132.385489 6.978596 BFGS: 85 15:20:34 -132.483249 7.127694 BFGS: 86 15:20:35 -132.581850 7.276786 BFGS: 87 15:20:35 -132.681325 7.420853 BFGS: 88 15:20:35 -132.781754 7.564896 BFGS: 89 15:20:35 -132.883175 7.704383 BFGS: 90 15:20:35 -132.985576 7.844121 BFGS: 91 15:20:35 -133.089106 7.979100 BFGS: 92 15:20:35 -133.193819 8.112581 BFGS: 93 15:20:35 -133.299735 8.241294 BFGS: 94 15:20:35 -133.406927 8.368800 BFGS: 95 15:20:35 -133.515372 8.491735 BFGS: 96 15:20:35 -133.625185 8.613493 BFGS: 97 15:20:35 -133.736346 8.730208 BFGS: 98 15:20:35 -133.849093 8.846179 BFGS: 99 15:20:36 -133.963285 8.953879 BFGS: 100 15:20:36 -134.078570 9.069220 BFGS: 101 15:20:36 -134.195522 9.172959 BFGS: 102 15:20:36 -134.314080 9.282420 BFGS: 103 15:20:36 -134.434230 9.378428 BFGS: 104 15:20:36 -134.556510 9.480686 BFGS: 105 15:20:36 -134.679739 9.574967 BFGS: 106 15:20:36 -134.804508 9.676346 BFGS: 107 15:20:36 -134.931219 9.764324 BFGS: 108 15:20:36 -135.059958 9.854629 BFGS: 109 15:20:36 -135.190553 9.932416 BFGS: 110 15:20:36 -135.323166 10.014151 BFGS: 111 15:20:36 -135.457638 10.083357 BFGS: 112 15:20:36 -135.594184 10.157432 BFGS: 113 15:20:36 -135.732635 10.218697 BFGS: 114 15:20:36 -135.873248 10.285320 BFGS: 115 15:20:36 -136.015842 10.338872 BFGS: 116 15:20:36 -136.160706 10.397928 BFGS: 117 15:20:36 -136.307645 10.443816 BFGS: 118 15:20:36 -136.456976 10.495033 BFGS: 119 15:20:36 -136.608496 10.533210 BFGS: 120 15:20:36 -136.763143 10.569292 BFGS: 121 15:20:36 -136.918800 10.601845 BFGS: 122 15:20:36 -137.077283 10.638659 BFGS: 123 15:20:36 -137.238312 10.661736 BFGS: 124 15:20:36 -137.402240 10.688547 BFGS: 125 15:20:36 -137.568838 10.702780 BFGS: 126 15:20:36 -137.739708 10.719764 BFGS: 127 15:20:36 -137.908680 10.740361 BFGS: 128 15:20:36 -138.082010 10.766946 BFGS: 129 15:20:37 -138.258949 10.769036 BFGS: 130 15:20:37 -138.439890 10.775900 BFGS: 131 15:20:37 -138.624365 10.764848 BFGS: 132 15:20:37 -138.812791 10.756089 BFGS: 133 15:20:37 -139.004898 10.734586 BFGS: 134 15:20:37 -139.200732 10.713251 BFGS: 135 15:20:37 -139.400637 10.680898 BFGS: 136 15:20:37 -139.604884 10.645126 BFGS: 137 15:20:37 -139.813499 10.599773 BFGS: 138 15:20:37 -140.026587 10.549704 BFGS: 139 15:20:37 -140.244332 10.490578 BFGS: 140 15:20:37 -140.466993 10.425198 BFGS: 141 15:20:37 -140.694678 10.350587 BFGS: 142 15:20:37 -140.927640 10.268277 BFGS: 143 15:20:37 -141.165956 10.175793 BFGS: 144 15:20:37 -141.409821 10.073655 BFGS: 145 15:20:37 -141.659552 9.960845 BFGS: 146 15:20:37 -141.914482 9.835297 BFGS: 147 15:20:37 -142.175781 9.700583 BFGS: 148 15:20:37 -142.443340 9.548184 BFGS: 149 15:20:37 -142.717511 9.382640 BFGS: 150 15:20:37 -142.998049 9.197549 BFGS: 151 15:20:37 -143.285579 8.992163 BFGS: 152 15:20:37 -143.578789 8.768562 BFGS: 153 15:20:37 -143.878950 8.516895 BFGS: 154 15:20:37 -144.186057 8.236848 BFGS: 155 15:20:37 -144.499859 7.920605 BFGS: 156 15:20:37 -144.820361 7.565104 BFGS: 157 15:20:37 -145.146044 7.162283 BFGS: 158 15:20:37 -145.478909 6.703645 BFGS: 159 15:20:37 -145.816014 6.157545 BFGS: 160 15:20:38 -146.155689 5.538212 BFGS: 161 15:20:38 -146.502520 4.763076 BFGS: 162 15:20:38 -146.857036 3.773531 BFGS: 163 15:20:38 -147.207649 3.162747 BFGS: 164 15:20:38 -147.462855 2.809016 BFGS: 165 15:20:38 -147.646543 2.420281 BFGS: 166 15:20:38 -147.774613 2.208684 BFGS: 167 15:20:38 -147.887923 2.036590 BFGS: 168 15:20:38 -147.993844 1.896634 BFGS: 169 15:20:38 -148.095399 1.767043 BFGS: 170 15:20:38 -148.191741 1.647152 BFGS: 171 15:20:38 -148.283136 1.521505 BFGS: 172 15:20:38 -148.367894 1.399398 BFGS: 173 15:20:38 -148.446061 1.275114 BFGS: 174 15:20:38 -148.517162 1.143856 BFGS: 175 15:20:38 -148.580725 1.010031 BFGS: 176 15:20:38 -148.636450 0.873368 BFGS: 177 15:20:38 -148.684146 0.740198 BFGS: 178 15:20:38 -148.723903 0.603104 BFGS: 179 15:20:38 -148.755267 0.456833 BFGS: 180 15:20:38 -148.778064 0.308300 BFGS: 181 15:20:38 -148.792082 0.157621 BFGS: 182 15:20:38 -148.797165 0.012368 BFGS: 183 15:20:38 -148.797188 0.003894 BFGS: 184 15:20:38 -148.797189 0.001466 BFGS: 185 15:20:38 -148.797189 0.000243 BFGS: 186 15:20:38 -148.797189 0.000056 BFGS: 187 15:20:38 -148.797189 0.000010 BFGS: 188 15:20:38 -148.797189 0.000004 BFGS: 189 15:20:38 -148.797189 0.000001 BFGS: 190 15:20:39 -148.797189 0.000000 BFGS: 191 15:20:39 -148.797189 0.000000 BFGS: 192 15:20:39 -148.797189 0.000000 BFGS: 193 15:20:39 -148.797189 0.000000 Minimization converged after 193 steps. Maximum force component: 4.150709998238202e-09 eV/Angstrom Maximum stress component: 1.4278992689388247e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 3.27191199e-30 4.16658940e-01] [1.96357103e-17 1.31995688e-16 5.83341060e-01] [6.66666667e-01 3.33333333e-01 7.49992273e-01] [6.66666667e-01 3.33333333e-01 9.16674393e-01] [3.33333333e-01 6.66666667e-01 8.33256067e-02] [3.33333333e-01 6.66666667e-01 2.50007727e-01] [1.37393736e-17 1.63595600e-30 3.12594809e-01] [3.90131959e-17 2.61752959e-30 6.87405191e-01] [6.66666667e-01 3.33333333e-01 6.45928142e-01] [6.66666667e-01 3.33333333e-01 2.07385246e-02] [3.33333333e-01 6.66666667e-01 9.79261475e-01] [3.33333333e-01 6.66666667e-01 3.54071858e-01] [4.35433706e-18 3.27191199e-31 1.45924877e-01] [4.83982325e-17 0.00000000e+00 8.54075123e-01] [6.66666667e-01 3.33333333e-01 4.79258211e-01] [6.66666667e-01 3.33333333e-01 1.87408456e-01] [3.33333333e-01 6.66666667e-01 8.12591544e-01] [3.33333333e-01 6.66666667e-01 5.20741789e-01]] cellpar = Cell([[2.7839933160602617, 2.9770710076026843e-16, -5.665058837606318e-15], [-1.3919966580301306, 2.4110089356742495, 3.1490539402262704e-15], [-4.077740144477358e-14, 1.0967001467317038e-14, 35.947469725561064]]) forces = [[-2.40020215e-24 6.45529951e-25 2.11590647e-09] [ 2.40020228e-24 -6.45529793e-25 -2.11590647e-09] [-2.40020202e-24 6.45529634e-25 2.11590647e-09] [ 2.40020215e-24 -6.45529846e-25 -2.11590647e-09] [-2.40020221e-24 6.45529951e-25 2.11590647e-09] [ 2.40020227e-24 -6.45529846e-25 -2.11590647e-09] [-4.70840282e-24 1.26631563e-24 4.15071000e-09] [ 4.70840325e-24 -1.26631563e-24 -4.15071000e-09] [-4.70840276e-24 1.26631647e-24 4.15071000e-09] [ 4.70840282e-24 -1.26631563e-24 -4.15071000e-09] [-4.70840380e-24 1.26631732e-24 4.15071000e-09] [ 4.70840233e-24 -1.26631647e-24 -4.15071000e-09] [ 3.92370896e-24 -1.05527091e-24 -3.45896193e-09] [-3.92370847e-24 1.05527429e-24 3.45896193e-09] [ 3.92370847e-24 -1.05527175e-24 -3.45896193e-09] [-3.92370701e-24 1.05527429e-24 3.45896193e-09] [ 3.92370603e-24 -1.05526753e-24 -3.45896193e-09] [-3.92370457e-24 1.05527344e-24 3.45896193e-09]] stress = [-1.42789927e-11 -1.42789927e-11 -8.48755298e-12 1.70552533e-27 -2.69473394e-26 3.69375611e-27] energy per atom = -8.266510526671635 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0