element(s): ['Si'] AFLOW prototype label: A_oF16_69_gh Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2787', '0.57961783', '0.52892108', '0.27623302', '0.77184474'] model name: ThreeBodyCluster_Gong_Gong_1993_Si__MO_407755720412_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0.27623302 0. ] [0.22815526 0. 0. ]] spacegroup = 69 cell = [[5.3781, 0, 0], [0, 9.2787, 0], [0, 0, 4.9077]] ========================================= Step Time Energy fmax BFGS: 0 16:00:44 -74.488857 2.984257 BFGS: 1 16:00:44 -76.050265 2.463971 BFGS: 2 16:00:44 -77.882842 2.086539 BFGS: 3 16:00:44 -79.058075 2.432278 BFGS: 4 16:00:44 -79.500833 3.968918 BFGS: 5 16:00:44 -79.767112 4.029873 BFGS: 6 16:00:44 -80.015884 4.053024 BFGS: 7 16:00:44 -80.259093 4.044622 BFGS: 8 16:00:44 -80.499808 4.011619 BFGS: 9 16:00:44 -80.739144 3.957367 BFGS: 10 16:00:44 -80.977464 3.884402 BFGS: 11 16:00:44 -81.214841 3.794751 BFGS: 12 16:00:44 -81.451229 3.690170 BFGS: 13 16:00:44 -81.686549 3.572238 BFGS: 14 16:00:44 -81.920725 3.442407 BFGS: 15 16:00:44 -82.153717 3.302001 BFGS: 16 16:00:44 -82.385533 3.152194 BFGS: 17 16:00:44 -82.616235 2.993987 BFGS: 18 16:00:44 -82.845936 2.828190 BFGS: 19 16:00:44 -83.074791 2.655415 BFGS: 20 16:00:44 -83.302970 2.476075 BFGS: 21 16:00:44 -83.530633 2.290387 BFGS: 22 16:00:44 -83.757894 2.098391 BFGS: 23 16:00:44 -83.984783 2.132623 BFGS: 24 16:00:44 -84.210316 2.188885 BFGS: 25 16:00:44 -84.425207 2.236316 BFGS: 26 16:00:44 -84.630162 2.275051 BFGS: 27 16:00:44 -84.825805 2.306113 BFGS: 28 16:00:44 -85.012737 2.330991 BFGS: 29 16:00:44 -85.191563 2.351258 BFGS: 30 16:00:44 -85.362914 2.368217 BFGS: 31 16:00:44 -85.527435 2.382752 BFGS: 32 16:00:44 -85.685773 2.395363 BFGS: 33 16:00:44 -85.838548 2.406335 BFGS: 34 16:00:44 -85.986340 2.415866 BFGS: 35 16:00:44 -86.129685 2.424130 BFGS: 36 16:00:44 -86.269075 2.431283 BFGS: 37 16:00:44 -86.404953 2.437464 BFGS: 38 16:00:44 -86.537720 2.442796 BFGS: 39 16:00:44 -86.667735 2.447388 BFGS: 40 16:00:44 -86.795317 2.451336 BFGS: 41 16:00:44 -86.920749 2.454723 BFGS: 42 16:00:44 -87.044281 2.457625 BFGS: 43 16:00:44 -87.166134 2.460112 BFGS: 44 16:00:44 -87.286501 2.462248 BFGS: 45 16:00:44 -87.405553 2.464095 BFGS: 46 16:00:44 -87.523441 2.465711 BFGS: 47 16:00:44 -87.640295 2.467157 BFGS: 48 16:00:44 -87.756235 2.468492 BFGS: 49 16:00:44 -87.871363 2.469779 BFGS: 50 16:00:44 -87.985773 2.471078 BFGS: 51 16:00:44 -88.099548 2.472454 BFGS: 52 16:00:44 -88.212763 2.473971 BFGS: 53 16:00:45 -88.325485 2.475692 BFGS: 54 16:00:45 -88.437776 2.512893 BFGS: 55 16:00:45 -88.549692 2.593399 BFGS: 56 16:00:45 -88.661285 2.670721 BFGS: 57 16:00:45 -88.772601 2.744964 BFGS: 58 16:00:45 -88.883683 2.816238 BFGS: 59 16:00:45 -88.994573 2.884660 BFGS: 60 16:00:45 -89.105307 2.950348 BFGS: 61 16:00:45 -89.215918 3.013425 BFGS: 62 16:00:45 -89.326438 3.074014 BFGS: 63 16:00:45 -89.436895 3.132236 BFGS: 64 16:00:45 -89.547315 3.188212 BFGS: 65 16:00:45 -89.657720 3.242058 BFGS: 66 16:00:45 -89.768131 3.293889 BFGS: 67 16:00:45 -89.878564 3.343808 BFGS: 68 16:00:45 -89.989033 3.391916 BFGS: 69 16:00:45 -90.099549 3.438299 BFGS: 70 16:00:45 -90.210119 3.483037 BFGS: 71 16:00:45 -90.320747 3.526193 BFGS: 72 16:00:45 -90.431431 3.567819 BFGS: 73 16:00:45 -90.542168 3.607948 BFGS: 74 16:00:45 -90.652950 3.646600 BFGS: 75 16:00:45 -90.763764 3.683777 BFGS: 76 16:00:45 -90.874593 3.719464 BFGS: 77 16:00:45 -90.985417 3.753632 BFGS: 78 16:00:45 -91.096209 3.786237 BFGS: 79 16:00:45 -91.206941 3.817222 BFGS: 80 16:00:45 -91.317578 3.846519 BFGS: 81 16:00:45 -91.428082 3.874054 BFGS: 82 16:00:45 -91.538412 3.899742 BFGS: 83 16:00:45 -91.648524 3.923496 BFGS: 84 16:00:45 -91.758370 3.945227 BFGS: 85 16:00:45 -91.867903 3.964846 BFGS: 86 16:00:45 -91.977074 3.982267 BFGS: 87 16:00:45 -92.085835 3.997409 BFGS: 88 16:00:45 -92.194138 4.010202 BFGS: 89 16:00:45 -92.301936 4.020584 BFGS: 90 16:00:45 -92.409184 4.028505 BFGS: 91 16:00:45 -92.515839 4.033931 BFGS: 92 16:00:45 -92.621859 4.036840 BFGS: 93 16:00:45 -92.727205 4.037225 BFGS: 94 16:00:45 -92.831839 4.035091 BFGS: 95 16:00:45 -92.935725 4.030457 BFGS: 96 16:00:45 -93.038828 4.023350 BFGS: 97 16:00:45 -93.141112 4.013804 BFGS: 98 16:00:45 -93.242545 4.001856 BFGS: 99 16:00:45 -93.343091 3.987546 BFGS: 100 16:00:45 -93.442718 3.970910 BFGS: 101 16:00:45 -93.541393 3.951982 BFGS: 102 16:00:45 -93.639082 3.930789 BFGS: 103 16:00:45 -93.735753 3.907354 BFGS: 104 16:00:45 -93.831374 3.881692 BFGS: 105 16:00:45 -93.925912 3.853813 BFGS: 106 16:00:45 -94.019335 3.823719 BFGS: 107 16:00:45 -94.111612 3.791410 BFGS: 108 16:00:45 -94.202709 3.756876 BFGS: 109 16:00:45 -94.292593 3.720106 BFGS: 110 16:00:45 -94.381233 3.681081 BFGS: 111 16:00:45 -94.468594 3.639778 BFGS: 112 16:00:45 -94.554642 3.596167 BFGS: 113 16:00:45 -94.639343 3.550213 BFGS: 114 16:00:45 -94.722661 3.501877 BFGS: 115 16:00:45 -94.804559 3.451112 BFGS: 116 16:00:45 -94.885000 3.397863 BFGS: 117 16:00:45 -94.963946 3.342071 BFGS: 118 16:00:45 -95.041355 3.283666 BFGS: 119 16:00:45 -95.117186 3.222570 BFGS: 120 16:00:45 -95.191396 3.158694 BFGS: 121 16:00:45 -95.263940 3.091939 BFGS: 122 16:00:45 -95.334770 3.022191 BFGS: 123 16:00:45 -95.403838 2.949321 BFGS: 124 16:00:45 -95.471090 2.873181 BFGS: 125 16:00:45 -95.536473 2.793600 BFGS: 126 16:00:45 -95.599928 2.710383 BFGS: 127 16:00:45 -95.661393 2.623300 BFGS: 128 16:00:45 -95.720804 2.532080 BFGS: 129 16:00:45 -95.778091 2.436404 BFGS: 130 16:00:45 -95.833178 2.335883 BFGS: 131 16:00:45 -95.885985 2.230045 BFGS: 132 16:00:45 -95.936425 2.118299 BFGS: 133 16:00:45 -95.984404 1.999893 BFGS: 134 16:00:45 -96.029819 1.873838 BFGS: 135 16:00:45 -96.072559 1.738796 BFGS: 136 16:00:45 -96.112506 1.592857 BFGS: 137 16:00:45 -96.149538 1.433133 BFGS: 138 16:00:45 -96.183539 1.254836 BFGS: 139 16:00:45 -96.214448 1.048864 BFGS: 140 16:00:45 -96.242417 0.793091 BFGS: 141 16:00:46 -96.263947 0.516364 BFGS: 142 16:00:46 -96.283870 0.331523 BFGS: 143 16:00:46 -96.311735 0.317175 BFGS: 144 16:00:46 -96.329736 0.282287 BFGS: 145 16:00:46 -96.344875 0.240607 BFGS: 146 16:00:46 -96.357735 0.195493 BFGS: 147 16:00:46 -96.368257 0.148326 BFGS: 148 16:00:46 -96.376304 0.099797 BFGS: 149 16:00:46 -96.381752 0.074166 BFGS: 150 16:00:46 -96.384493 0.056618 BFGS: 151 16:00:46 -96.384890 0.044986 BFGS: 152 16:00:46 -96.385050 0.036621 BFGS: 153 16:00:46 -96.385409 0.025047 BFGS: 154 16:00:46 -96.385505 0.023355 BFGS: 155 16:00:46 -96.385530 0.021059 BFGS: 156 16:00:46 -96.385539 0.018414 BFGS: 157 16:00:46 -96.385554 0.011241 BFGS: 158 16:00:46 -96.385565 0.003934 BFGS: 159 16:00:46 -96.385569 0.002242 BFGS: 160 16:00:46 -96.385569 0.000589 BFGS: 161 16:00:46 -96.385569 0.000210 BFGS: 162 16:00:46 -96.385569 0.000026 BFGS: 163 16:00:46 -96.385569 0.000006 BFGS: 164 16:00:46 -96.385569 0.000001 BFGS: 165 16:00:46 -96.385569 0.000000 BFGS: 166 16:00:46 -96.385569 0.000000 Minimization converged after 166 steps. Maximum force component: 3.888187376233089e-10 eV/Angstrom Maximum stress component: 5.250339092506808e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 3.28109740e-01 0.00000000e+00] [0.00000000e+00 6.71890260e-01 3.44750102e-33] [0.00000000e+00 8.28109740e-01 5.00000000e-01] [0.00000000e+00 1.71890260e-01 5.00000000e-01] [5.00000000e-01 3.28109740e-01 5.00000000e-01] [5.00000000e-01 6.71890260e-01 5.00000000e-01] [5.00000000e-01 8.28109740e-01 2.75800081e-33] [5.00000000e-01 1.71890260e-01 1.55137546e-33] [1.71890260e-01 1.00000000e+00 0.00000000e+00] [8.28109740e-01 1.00000000e+00 5.16568747e-37] [1.71890260e-01 5.00000000e-01 5.00000000e-01] [8.28109740e-01 5.00000000e-01 5.00000000e-01] [6.71890260e-01 1.00000000e+00 5.00000000e-01] [3.28109740e-01 1.00000000e+00 5.00000000e-01] [6.71890260e-01 5.00000000e-01 2.41325071e-33] [3.28109740e-01 5.00000000e-01 2.41325071e-33]] cellpar = Cell([[7.475383911894825, -3.1790943868543005e-54, -1.2501621963966465e-36], [4.372150488491782e-54, 7.475383911586847, 2.4333148943099858e-17], [2.479310368481333e-36, 1.1930610487373975e-17, 4.469161714089927]]) forces = [[ 6.78096925e-66 1.16069793e-11 3.77681481e-29] [-6.78860921e-66 -1.16069793e-11 -3.77819198e-29] [ 6.78478923e-66 1.16069793e-11 3.77750339e-29] [-6.76950930e-66 -1.16069793e-11 -3.77474906e-29] [ 6.78860921e-66 1.16069793e-11 3.77819198e-29] [-6.78096925e-66 -1.16069793e-11 -3.77681481e-29] [ 6.78860921e-66 1.16069793e-11 3.77819198e-29] [-6.77332928e-66 -1.16069793e-11 -3.77543764e-29] [ 3.88818738e-10 7.35280640e-50 2.75433356e-32] [-3.88818738e-10 -4.41168384e-49 -1.65260014e-31] [ 3.88818738e-10 -1.65354914e-64 -6.50249529e-47] [-3.88818738e-10 -2.94112256e-49 -1.10173342e-31] [ 3.88818738e-10 -1.65354914e-64 -6.50249529e-47] [-3.88818738e-10 -5.14696448e-49 -1.92803349e-31] [ 3.88818738e-10 -1.65354914e-64 -6.50249529e-47] [-3.88818738e-10 -4.77932416e-49 -1.79031681e-31]] stress = [ 3.85602090e-11 -1.41930562e-11 -5.25033909e-11 3.15149156e-27 -7.37888742e-34 -3.08539624e-65] energy per atom = -6.024098084450873 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oF16_69_gh, while relaxed is A_tI8_140_h. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.