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 13:29:31 -98.137973 7.8987 BFGS: 1 13:29:31 -100.137874 7.8841 BFGS: 2 13:29:31 -101.895753 7.8264 BFGS: 3 13:29:31 -103.463640 7.7360 BFGS: 4 13:29:31 -104.881162 7.6193 BFGS: 5 13:29:31 -106.178772 7.4815 BFGS: 6 13:29:31 -107.380107 7.3280 BFGS: 7 13:29:32 -108.503248 7.1577 BFGS: 8 13:29:32 -109.561319 6.9743 BFGS: 9 13:29:32 -110.565066 6.7885 BFGS: 10 13:29:32 -111.523577 6.5940 BFGS: 11 13:29:32 -112.442215 6.3788 BFGS: 12 13:29:33 -113.326027 6.1545 BFGS: 13 13:29:33 -114.178988 5.9221 BFGS: 14 13:29:33 -115.004382 5.6831 BFGS: 15 13:29:33 -115.804839 5.4369 BFGS: 16 13:29:33 -116.584356 5.1956 BFGS: 17 13:29:33 -117.336440 4.9487 BFGS: 18 13:29:33 -118.049162 4.7460 BFGS: 19 13:29:33 -118.726352 4.6726 BFGS: 20 13:29:33 -119.372864 4.5888 BFGS: 21 13:29:33 -119.992377 4.4971 BFGS: 22 13:29:33 -120.589952 4.4110 BFGS: 23 13:29:33 -121.167521 4.3023 BFGS: 24 13:29:33 -121.727218 4.1828 BFGS: 25 13:29:34 -122.271366 4.0514 BFGS: 26 13:29:34 -122.801889 3.9072 BFGS: 27 13:29:34 -123.320313 3.7487 BFGS: 28 13:29:34 -123.828119 3.5783 BFGS: 29 13:29:34 -124.325513 3.3913 BFGS: 30 13:29:34 -124.812809 3.1805 BFGS: 31 13:29:34 -125.289836 2.9478 BFGS: 32 13:29:34 -125.755756 2.6906 BFGS: 33 13:29:34 -126.209094 2.4053 BFGS: 34 13:29:34 -126.647542 2.0874 BFGS: 35 13:29:34 -127.068057 1.7358 BFGS: 36 13:29:34 -127.449047 1.4553 BFGS: 37 13:29:34 -127.781804 1.3245 BFGS: 38 13:29:34 -128.062534 1.1720 BFGS: 39 13:29:34 -128.288406 0.9849 BFGS: 40 13:29:34 -128.458799 0.7609 BFGS: 41 13:29:34 -128.575805 0.8220 BFGS: 42 13:29:34 -128.648545 1.2459 BFGS: 43 13:29:34 -128.701009 1.6017 BFGS: 44 13:29:34 -128.767200 1.8493 BFGS: 45 13:29:34 -128.846892 1.9992 BFGS: 46 13:29:34 -128.926911 2.0893 BFGS: 47 13:29:34 -129.008664 2.1523 BFGS: 48 13:29:34 -129.092347 2.2002 BFGS: 49 13:29:34 -129.177775 2.2410 BFGS: 50 13:29:34 -129.264242 2.2777 BFGS: 51 13:29:34 -129.351729 2.3097 BFGS: 52 13:29:35 -129.440138 2.3380 BFGS: 53 13:29:35 -129.529383 2.3636 BFGS: 54 13:29:35 -129.619404 2.3867 BFGS: 55 13:29:35 -129.710783 2.3990 BFGS: 56 13:29:35 -129.801948 2.4225 BFGS: 57 13:29:35 -129.893197 2.4702 BFGS: 58 13:29:35 -129.984455 2.6307 BFGS: 59 13:29:35 -130.075674 2.7938 BFGS: 60 13:29:35 -130.166818 2.9586 BFGS: 61 13:29:35 -130.257866 3.1255 BFGS: 62 13:29:35 -130.348807 3.2937 BFGS: 63 13:29:35 -130.439642 3.4635 BFGS: 64 13:29:35 -130.530383 3.6343 BFGS: 65 13:29:35 -130.621238 3.8025 BFGS: 66 13:29:35 -130.712311 3.9778 BFGS: 67 13:29:35 -130.803174 4.1497 BFGS: 68 13:29:35 -130.894066 4.3276 BFGS: 69 13:29:35 -130.984975 4.5000 BFGS: 70 13:29:35 -131.075965 4.6760 BFGS: 71 13:29:35 -131.167046 4.8479 BFGS: 72 13:29:35 -131.258332 5.0218 BFGS: 73 13:29:35 -131.349774 5.1931 BFGS: 74 13:29:35 -131.441482 5.3659 BFGS: 75 13:29:35 -131.534155 5.5236 BFGS: 76 13:29:35 -131.626830 5.6944 BFGS: 77 13:29:36 -131.719861 5.8610 BFGS: 78 13:29:36 -131.813309 6.0280 BFGS: 79 13:29:36 -131.907204 6.1909 BFGS: 80 13:29:36 -132.001620 6.3538 BFGS: 81 13:29:36 -132.096586 6.5125 BFGS: 82 13:29:36 -132.192217 6.6709 BFGS: 83 13:29:36 -132.288491 6.8247 BFGS: 84 13:29:36 -132.385489 6.9786 BFGS: 85 13:29:36 -132.483249 7.1277 BFGS: 86 13:29:36 -132.581850 7.2768 BFGS: 87 13:29:36 -132.681325 7.4209 BFGS: 88 13:29:36 -132.781754 7.5649 BFGS: 89 13:29:36 -132.883175 7.7044 BFGS: 90 13:29:36 -132.985576 7.8441 BFGS: 91 13:29:36 -133.089106 7.9791 BFGS: 92 13:29:36 -133.193819 8.1126 BFGS: 93 13:29:36 -133.299735 8.2413 BFGS: 94 13:29:36 -133.406927 8.3688 BFGS: 95 13:29:36 -133.515372 8.4917 BFGS: 96 13:29:36 -133.625185 8.6135 BFGS: 97 13:29:36 -133.736346 8.7302 BFGS: 98 13:29:36 -133.849093 8.8462 BFGS: 99 13:29:36 -133.963285 8.9539 BFGS: 100 13:29:36 -134.078570 9.0692 BFGS: 101 13:29:36 -134.195522 9.1730 BFGS: 102 13:29:37 -134.314080 9.2824 BFGS: 103 13:29:37 -134.434230 9.3784 BFGS: 104 13:29:37 -134.556510 9.4807 BFGS: 105 13:29:37 -134.679739 9.5750 BFGS: 106 13:29:37 -134.804508 9.6763 BFGS: 107 13:29:37 -134.931219 9.7643 BFGS: 108 13:29:37 -135.059958 9.8546 BFGS: 109 13:29:37 -135.190553 9.9324 BFGS: 110 13:29:37 -135.323166 10.0142 BFGS: 111 13:29:37 -135.457638 10.0834 BFGS: 112 13:29:37 -135.594184 10.1574 BFGS: 113 13:29:37 -135.732635 10.2187 BFGS: 114 13:29:37 -135.873248 10.2853 BFGS: 115 13:29:37 -136.015842 10.3389 BFGS: 116 13:29:37 -136.160706 10.3979 BFGS: 117 13:29:37 -136.307645 10.4438 BFGS: 118 13:29:37 -136.456976 10.4950 BFGS: 119 13:29:37 -136.608496 10.5332 BFGS: 120 13:29:37 -136.763143 10.5693 BFGS: 121 13:29:37 -136.918800 10.6018 BFGS: 122 13:29:37 -137.077283 10.6387 BFGS: 123 13:29:37 -137.238312 10.6617 BFGS: 124 13:29:37 -137.402240 10.6885 BFGS: 125 13:29:37 -137.568838 10.7028 BFGS: 126 13:29:37 -137.739708 10.7198 BFGS: 127 13:29:37 -137.908680 10.7404 BFGS: 128 13:29:37 -138.082010 10.7669 BFGS: 129 13:29:37 -138.258949 10.7690 BFGS: 130 13:29:37 -138.439890 10.7759 BFGS: 131 13:29:38 -138.624365 10.7648 BFGS: 132 13:29:38 -138.812791 10.7561 BFGS: 133 13:29:38 -139.004898 10.7346 BFGS: 134 13:29:38 -139.200732 10.7133 BFGS: 135 13:29:38 -139.400637 10.6809 BFGS: 136 13:29:38 -139.604884 10.6451 BFGS: 137 13:29:38 -139.813499 10.5998 BFGS: 138 13:29:38 -140.026587 10.5497 BFGS: 139 13:29:38 -140.244332 10.4906 BFGS: 140 13:29:38 -140.466993 10.4252 BFGS: 141 13:29:38 -140.694678 10.3506 BFGS: 142 13:29:38 -140.927640 10.2683 BFGS: 143 13:29:38 -141.165956 10.1758 BFGS: 144 13:29:38 -141.409821 10.0737 BFGS: 145 13:29:38 -141.659552 9.9608 BFGS: 146 13:29:38 -141.914482 9.8353 BFGS: 147 13:29:38 -142.175781 9.7006 BFGS: 148 13:29:38 -142.443340 9.5482 BFGS: 149 13:29:38 -142.717511 9.3826 BFGS: 150 13:29:38 -142.998049 9.1975 BFGS: 151 13:29:38 -143.285579 8.9922 BFGS: 152 13:29:38 -143.578789 8.7686 BFGS: 153 13:29:38 -143.878950 8.5169 BFGS: 154 13:29:38 -144.186057 8.2368 BFGS: 155 13:29:38 -144.499859 7.9206 BFGS: 156 13:29:38 -144.820361 7.5651 BFGS: 157 13:29:38 -145.146044 7.1623 BFGS: 158 13:29:38 -145.478909 6.7036 BFGS: 159 13:29:38 -145.816014 6.1575 BFGS: 160 13:29:38 -146.155689 5.5382 BFGS: 161 13:29:39 -146.502520 4.7631 BFGS: 162 13:29:39 -146.857036 3.7735 BFGS: 163 13:29:39 -147.207649 3.1627 BFGS: 164 13:29:39 -147.462855 2.8090 BFGS: 165 13:29:39 -147.646543 2.4203 BFGS: 166 13:29:39 -147.774613 2.2087 BFGS: 167 13:29:39 -147.887923 2.0366 BFGS: 168 13:29:39 -147.993844 1.8966 BFGS: 169 13:29:39 -148.095399 1.7670 BFGS: 170 13:29:39 -148.191741 1.6472 BFGS: 171 13:29:39 -148.283136 1.5215 BFGS: 172 13:29:39 -148.367894 1.3994 BFGS: 173 13:29:39 -148.446061 1.2751 BFGS: 174 13:29:39 -148.517162 1.1439 BFGS: 175 13:29:39 -148.580725 1.0100 BFGS: 176 13:29:39 -148.636450 0.8734 BFGS: 177 13:29:39 -148.684146 0.7402 BFGS: 178 13:29:40 -148.723903 0.6031 BFGS: 179 13:29:40 -148.755267 0.4568 BFGS: 180 13:29:40 -148.778064 0.3083 BFGS: 181 13:29:40 -148.792082 0.1576 BFGS: 182 13:29:40 -148.797165 0.0124 BFGS: 183 13:29:40 -148.797188 0.0039 BFGS: 184 13:29:40 -148.797189 0.0015 BFGS: 185 13:29:40 -148.797189 0.0002 BFGS: 186 13:29:40 -148.797189 0.0001 BFGS: 187 13:29:40 -148.797189 0.0000 BFGS: 188 13:29:41 -148.797189 0.0000 BFGS: 189 13:29:41 -148.797189 0.0000 BFGS: 190 13:29:41 -148.797189 0.0000 BFGS: 191 13:29:41 -148.797189 0.0000 BFGS: 192 13:29:41 -148.797189 0.0000 BFGS: 193 13:29:41 -148.797189 0.0000 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