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 14:21:24 -98.137973 7.898704 BFGS: 1 14:21:24 -100.137874 7.884127 BFGS: 2 14:21:25 -101.895753 7.826406 BFGS: 3 14:21:25 -103.463640 7.735980 BFGS: 4 14:21:26 -104.881162 7.619256 BFGS: 5 14:21:26 -106.178772 7.481529 BFGS: 6 14:21:26 -107.380107 7.327952 BFGS: 7 14:21:27 -108.503248 7.157706 BFGS: 8 14:21:28 -109.561319 6.974252 BFGS: 9 14:21:28 -110.565066 6.788478 BFGS: 10 14:21:29 -111.523577 6.594001 BFGS: 11 14:21:29 -112.442215 6.378763 BFGS: 12 14:21:30 -113.326027 6.154532 BFGS: 13 14:21:30 -114.178988 5.922133 BFGS: 14 14:21:31 -115.004382 5.683067 BFGS: 15 14:21:31 -115.804839 5.436936 BFGS: 16 14:21:32 -116.584356 5.195564 BFGS: 17 14:21:32 -117.336440 4.948702 BFGS: 18 14:21:33 -118.049162 4.745999 BFGS: 19 14:21:33 -118.726352 4.672563 BFGS: 20 14:21:34 -119.372864 4.588785 BFGS: 21 14:21:34 -119.992377 4.497137 BFGS: 22 14:21:34 -120.589952 4.411006 BFGS: 23 14:21:34 -121.167521 4.302319 BFGS: 24 14:21:35 -121.727218 4.182784 BFGS: 25 14:21:35 -122.271366 4.051438 BFGS: 26 14:21:36 -122.801889 3.907168 BFGS: 27 14:21:37 -123.320313 3.748676 BFGS: 28 14:21:38 -123.828119 3.578319 BFGS: 29 14:21:38 -124.325513 3.391289 BFGS: 30 14:21:39 -124.812809 3.180465 BFGS: 31 14:21:39 -125.289836 2.947817 BFGS: 32 14:21:39 -125.755756 2.690591 BFGS: 33 14:21:40 -126.209094 2.405268 BFGS: 34 14:21:41 -126.647542 2.087440 BFGS: 35 14:21:41 -127.068057 1.735787 BFGS: 36 14:21:41 -127.449047 1.455336 BFGS: 37 14:21:42 -127.781804 1.324532 BFGS: 38 14:21:42 -128.062534 1.171981 BFGS: 39 14:21:43 -128.288406 0.984892 BFGS: 40 14:21:43 -128.458799 0.760877 BFGS: 41 14:21:43 -128.575805 0.821959 BFGS: 42 14:21:43 -128.648545 1.245949 BFGS: 43 14:21:43 -128.701009 1.601657 BFGS: 44 14:21:43 -128.767200 1.849338 BFGS: 45 14:21:44 -128.846892 1.999156 BFGS: 46 14:21:44 -128.926911 2.089343 BFGS: 47 14:21:44 -129.008664 2.152346 BFGS: 48 14:21:44 -129.092347 2.200158 BFGS: 49 14:21:44 -129.177775 2.240974 BFGS: 50 14:21:44 -129.264242 2.277725 BFGS: 51 14:21:44 -129.351729 2.309667 BFGS: 52 14:21:44 -129.440138 2.338044 BFGS: 53 14:21:44 -129.529383 2.363595 BFGS: 54 14:21:45 -129.619404 2.386651 BFGS: 55 14:21:45 -129.710783 2.398995 BFGS: 56 14:21:45 -129.801948 2.422491 BFGS: 57 14:21:46 -129.893197 2.470224 BFGS: 58 14:21:46 -129.984455 2.630694 BFGS: 59 14:21:46 -130.075674 2.793830 BFGS: 60 14:21:46 -130.166818 2.958634 BFGS: 61 14:21:46 -130.257866 3.125455 BFGS: 62 14:21:46 -130.348807 3.293730 BFGS: 63 14:21:46 -130.439642 3.463469 BFGS: 64 14:21:47 -130.530383 3.634263 BFGS: 65 14:21:47 -130.621238 3.802474 BFGS: 66 14:21:47 -130.712311 3.977826 BFGS: 67 14:21:47 -130.803174 4.149658 BFGS: 68 14:21:47 -130.894066 4.327585 BFGS: 69 14:21:47 -130.984975 4.499976 BFGS: 70 14:21:47 -131.075965 4.676029 BFGS: 71 14:21:47 -131.167046 4.847855 BFGS: 72 14:21:47 -131.258332 5.021829 BFGS: 73 14:21:47 -131.349774 5.193067 BFGS: 74 14:21:47 -131.441482 5.365896 BFGS: 75 14:21:48 -131.534155 5.523621 BFGS: 76 14:21:48 -131.626830 5.694445 BFGS: 77 14:21:48 -131.719861 5.860961 BFGS: 78 14:21:48 -131.813309 6.028039 BFGS: 79 14:21:48 -131.907204 6.190870 BFGS: 80 14:21:48 -132.001620 6.353822 BFGS: 81 14:21:48 -132.096586 6.512511 BFGS: 82 14:21:48 -132.192217 6.670913 BFGS: 83 14:21:48 -132.288491 6.824696 BFGS: 84 14:21:48 -132.385489 6.978596 BFGS: 85 14:21:48 -132.483249 7.127694 BFGS: 86 14:21:49 -132.581850 7.276786 BFGS: 87 14:21:49 -132.681325 7.420853 BFGS: 88 14:21:49 -132.781754 7.564896 BFGS: 89 14:21:49 -132.883175 7.704383 BFGS: 90 14:21:49 -132.985576 7.844121 BFGS: 91 14:21:49 -133.089106 7.979100 BFGS: 92 14:21:49 -133.193819 8.112581 BFGS: 93 14:21:49 -133.299735 8.241294 BFGS: 94 14:21:49 -133.406927 8.368800 BFGS: 95 14:21:49 -133.515372 8.491735 BFGS: 96 14:21:49 -133.625185 8.613493 BFGS: 97 14:21:50 -133.736346 8.730208 BFGS: 98 14:21:50 -133.849093 8.846179 BFGS: 99 14:21:50 -133.963285 8.953879 BFGS: 100 14:21:50 -134.078570 9.069220 BFGS: 101 14:21:50 -134.195522 9.172959 BFGS: 102 14:21:50 -134.314080 9.282420 BFGS: 103 14:21:50 -134.434230 9.378428 BFGS: 104 14:21:50 -134.556510 9.480686 BFGS: 105 14:21:50 -134.679739 9.574967 BFGS: 106 14:21:50 -134.804508 9.676346 BFGS: 107 14:21:50 -134.931219 9.764324 BFGS: 108 14:21:50 -135.059958 9.854629 BFGS: 109 14:21:51 -135.190553 9.932416 BFGS: 110 14:21:52 -135.323166 10.014151 BFGS: 111 14:21:53 -135.457638 10.083357 BFGS: 112 14:21:53 -135.594184 10.157432 BFGS: 113 14:21:54 -135.732635 10.218697 BFGS: 114 14:21:55 -135.873248 10.285320 BFGS: 115 14:21:55 -136.015842 10.338872 BFGS: 116 14:21:55 -136.160706 10.397928 BFGS: 117 14:21:56 -136.307645 10.443816 BFGS: 118 14:21:57 -136.456976 10.495033 BFGS: 119 14:21:57 -136.608496 10.533210 BFGS: 120 14:21:58 -136.763143 10.569292 BFGS: 121 14:21:58 -136.918800 10.601845 BFGS: 122 14:21:59 -137.077283 10.638659 BFGS: 123 14:21:59 -137.238312 10.661736 BFGS: 124 14:21:59 -137.402240 10.688547 BFGS: 125 14:22:00 -137.568838 10.702780 BFGS: 126 14:22:00 -137.739708 10.719764 BFGS: 127 14:22:00 -137.908680 10.740361 BFGS: 128 14:22:01 -138.082010 10.766946 BFGS: 129 14:22:01 -138.258949 10.769036 BFGS: 130 14:22:01 -138.439890 10.775900 BFGS: 131 14:22:01 -138.624365 10.764848 BFGS: 132 14:22:02 -138.812791 10.756089 BFGS: 133 14:22:02 -139.004898 10.734586 BFGS: 134 14:22:02 -139.200732 10.713251 BFGS: 135 14:22:02 -139.400637 10.680898 BFGS: 136 14:22:03 -139.604884 10.645126 BFGS: 137 14:22:03 -139.813499 10.599773 BFGS: 138 14:22:03 -140.026587 10.549704 BFGS: 139 14:22:04 -140.244332 10.490578 BFGS: 140 14:22:04 -140.466993 10.425198 BFGS: 141 14:22:04 -140.694678 10.350587 BFGS: 142 14:22:05 -140.927640 10.268277 BFGS: 143 14:22:05 -141.165956 10.175793 BFGS: 144 14:22:05 -141.409821 10.073655 BFGS: 145 14:22:05 -141.659552 9.960845 BFGS: 146 14:22:06 -141.914482 9.835297 BFGS: 147 14:22:06 -142.175781 9.700583 BFGS: 148 14:22:06 -142.443340 9.548184 BFGS: 149 14:22:07 -142.717511 9.382640 BFGS: 150 14:22:07 -142.998049 9.197549 BFGS: 151 14:22:07 -143.285579 8.992163 BFGS: 152 14:22:08 -143.578789 8.768562 BFGS: 153 14:22:08 -143.878950 8.516895 BFGS: 154 14:22:08 -144.186057 8.236848 BFGS: 155 14:22:09 -144.499859 7.920605 BFGS: 156 14:22:09 -144.820361 7.565104 BFGS: 157 14:22:10 -145.146044 7.162283 BFGS: 158 14:22:10 -145.478909 6.703645 BFGS: 159 14:22:11 -145.816014 6.157545 BFGS: 160 14:22:11 -146.155689 5.538212 BFGS: 161 14:22:12 -146.502520 4.763076 BFGS: 162 14:22:12 -146.857036 3.773531 BFGS: 163 14:22:12 -147.207649 3.162747 BFGS: 164 14:22:13 -147.462855 2.809016 BFGS: 165 14:22:13 -147.646543 2.420281 BFGS: 166 14:22:14 -147.774613 2.208684 BFGS: 167 14:22:14 -147.887923 2.036590 BFGS: 168 14:22:15 -147.993844 1.896634 BFGS: 169 14:22:16 -148.095399 1.767043 BFGS: 170 14:22:16 -148.191741 1.647152 BFGS: 171 14:22:17 -148.283136 1.521505 BFGS: 172 14:22:17 -148.367894 1.399398 BFGS: 173 14:22:18 -148.446061 1.275114 BFGS: 174 14:22:18 -148.517162 1.143856 BFGS: 175 14:22:18 -148.580725 1.010031 BFGS: 176 14:22:19 -148.636450 0.873368 BFGS: 177 14:22:19 -148.684146 0.740198 BFGS: 178 14:22:20 -148.723903 0.603104 BFGS: 179 14:22:21 -148.755267 0.456833 BFGS: 180 14:22:21 -148.778064 0.308300 BFGS: 181 14:22:21 -148.792082 0.157621 BFGS: 182 14:22:22 -148.797165 0.012368 BFGS: 183 14:22:22 -148.797188 0.003894 BFGS: 184 14:22:22 -148.797189 0.001466 BFGS: 185 14:22:23 -148.797189 0.000243 BFGS: 186 14:22:23 -148.797189 0.000056 BFGS: 187 14:22:23 -148.797189 0.000010 BFGS: 188 14:22:24 -148.797189 0.000004 BFGS: 189 14:22:24 -148.797189 0.000001 BFGS: 190 14:22:24 -148.797189 0.000000 BFGS: 191 14:22:25 -148.797189 0.000000 BFGS: 192 14:22:25 -148.797189 0.000000 BFGS: 193 14:22:26 -148.797189 0.000000 Minimization converged after 193 steps. Maximum force component: 4.150582086928863e-09 eV/Angstrom Maximum stress component: 1.4279819292733985e-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 1.96314720e-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 3.59910319e-30 3.12594809e-01] [3.90131959e-17 9.81573598e-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 1.96314720e-30 1.45924877e-01] [4.83982325e-17 1.14516920e-29 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, 1.8394813529925799e-16, -5.480114003957903e-15], [-1.3919966580301304, 2.4110089356742517, 2.9641091065779755e-15], [-3.529527723654261e-14, 7.801895579968928e-15, 35.947469725561064]]) forces = [[-2.07756329e-24 4.59237743e-25 2.11595276e-09] [ 2.07756274e-24 -4.59238060e-25 -2.11595276e-09] [-2.07756261e-24 4.59237690e-25 2.11595276e-09] [ 2.07756281e-24 -4.59237743e-25 -2.11595276e-09] [-2.07756326e-24 4.59237743e-25 2.11595276e-09] [ 2.07756265e-24 -4.59237955e-25 -2.11595276e-09] [-4.07528617e-24 9.00822415e-25 4.15058209e-09] [ 4.07527982e-24 -9.00830023e-25 -4.15058209e-09] [-4.07528470e-24 9.00823260e-25 4.15058209e-09] [ 4.07527934e-24 -9.00827487e-25 -4.15058209e-09] [-4.07528031e-24 9.00822415e-25 4.15058209e-09] [ 4.07528275e-24 -9.00833404e-25 -4.15058209e-09] [ 3.39666500e-24 -7.50816913e-25 -3.45942720e-09] [-3.39665524e-24 7.50815222e-25 3.45942720e-09] [ 3.39666305e-24 -7.50815222e-25 -3.45942720e-09] [-3.39665719e-24 7.50816913e-25 3.45942720e-09] [ 3.39665597e-24 -7.50813532e-25 -3.45942720e-09] [-3.39665622e-24 7.50817758e-25 3.45942720e-09]] stress = [-1.42798193e-11 -1.42798193e-11 -8.49134020e-12 6.23494431e-28 -2.50805531e-26 1.13496790e-26] energy per atom = -8.266510526671622 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0