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 16:53:22 -74.488857 2.9843 BFGS: 1 16:53:22 -76.050265 2.4640 BFGS: 2 16:53:22 -77.882842 2.0865 BFGS: 3 16:53:22 -79.058075 2.4323 BFGS: 4 16:53:22 -79.500833 3.9689 BFGS: 5 16:53:22 -79.767112 4.0299 BFGS: 6 16:53:22 -80.015884 4.0530 BFGS: 7 16:53:22 -80.259093 4.0446 BFGS: 8 16:53:22 -80.499808 4.0116 BFGS: 9 16:53:22 -80.739144 3.9574 BFGS: 10 16:53:22 -80.977464 3.8844 BFGS: 11 16:53:22 -81.214841 3.7948 BFGS: 12 16:53:22 -81.451229 3.6902 BFGS: 13 16:53:22 -81.686549 3.5722 BFGS: 14 16:53:22 -81.920725 3.4424 BFGS: 15 16:53:22 -82.153717 3.3020 BFGS: 16 16:53:22 -82.385533 3.1522 BFGS: 17 16:53:22 -82.616235 2.9940 BFGS: 18 16:53:22 -82.845936 2.8282 BFGS: 19 16:53:22 -83.074791 2.6554 BFGS: 20 16:53:22 -83.302970 2.4761 BFGS: 21 16:53:22 -83.530633 2.2904 BFGS: 22 16:53:22 -83.757894 2.0984 BFGS: 23 16:53:22 -83.984783 2.1326 BFGS: 24 16:53:22 -84.210316 2.1889 BFGS: 25 16:53:22 -84.425207 2.2363 BFGS: 26 16:53:22 -84.630162 2.2751 BFGS: 27 16:53:22 -84.825805 2.3061 BFGS: 28 16:53:22 -85.012737 2.3310 BFGS: 29 16:53:22 -85.191563 2.3513 BFGS: 30 16:53:22 -85.362914 2.3682 BFGS: 31 16:53:22 -85.527435 2.3828 BFGS: 32 16:53:22 -85.685773 2.3954 BFGS: 33 16:53:22 -85.838548 2.4063 BFGS: 34 16:53:22 -85.986340 2.4159 BFGS: 35 16:53:22 -86.129685 2.4241 BFGS: 36 16:53:22 -86.269075 2.4313 BFGS: 37 16:53:22 -86.404953 2.4375 BFGS: 38 16:53:22 -86.537720 2.4428 BFGS: 39 16:53:22 -86.667735 2.4474 BFGS: 40 16:53:22 -86.795317 2.4513 BFGS: 41 16:53:22 -86.920749 2.4547 BFGS: 42 16:53:22 -87.044281 2.4576 BFGS: 43 16:53:22 -87.166134 2.4601 BFGS: 44 16:53:22 -87.286501 2.4622 BFGS: 45 16:53:22 -87.405553 2.4641 BFGS: 46 16:53:22 -87.523441 2.4657 BFGS: 47 16:53:22 -87.640295 2.4672 BFGS: 48 16:53:22 -87.756235 2.4685 BFGS: 49 16:53:22 -87.871363 2.4698 BFGS: 50 16:53:22 -87.985773 2.4711 BFGS: 51 16:53:22 -88.099548 2.4725 BFGS: 52 16:53:22 -88.212763 2.4740 BFGS: 53 16:53:22 -88.325485 2.4757 BFGS: 54 16:53:22 -88.437776 2.5129 BFGS: 55 16:53:22 -88.549692 2.5934 BFGS: 56 16:53:22 -88.661285 2.6707 BFGS: 57 16:53:22 -88.772601 2.7450 BFGS: 58 16:53:22 -88.883683 2.8162 BFGS: 59 16:53:22 -88.994573 2.8847 BFGS: 60 16:53:22 -89.105307 2.9503 BFGS: 61 16:53:22 -89.215918 3.0134 BFGS: 62 16:53:22 -89.326438 3.0740 BFGS: 63 16:53:22 -89.436895 3.1322 BFGS: 64 16:53:22 -89.547315 3.1882 BFGS: 65 16:53:22 -89.657720 3.2421 BFGS: 66 16:53:22 -89.768131 3.2939 BFGS: 67 16:53:22 -89.878564 3.3438 BFGS: 68 16:53:22 -89.989033 3.3919 BFGS: 69 16:53:22 -90.099549 3.4383 BFGS: 70 16:53:22 -90.210119 3.4830 BFGS: 71 16:53:22 -90.320747 3.5262 BFGS: 72 16:53:22 -90.431431 3.5678 BFGS: 73 16:53:22 -90.542168 3.6079 BFGS: 74 16:53:22 -90.652950 3.6466 BFGS: 75 16:53:22 -90.763764 3.6838 BFGS: 76 16:53:22 -90.874593 3.7195 BFGS: 77 16:53:22 -90.985417 3.7536 BFGS: 78 16:53:22 -91.096209 3.7862 BFGS: 79 16:53:22 -91.206941 3.8172 BFGS: 80 16:53:22 -91.317578 3.8465 BFGS: 81 16:53:22 -91.428082 3.8741 BFGS: 82 16:53:22 -91.538412 3.8997 BFGS: 83 16:53:22 -91.648524 3.9235 BFGS: 84 16:53:22 -91.758370 3.9452 BFGS: 85 16:53:22 -91.867903 3.9648 BFGS: 86 16:53:22 -91.977074 3.9823 BFGS: 87 16:53:22 -92.085835 3.9974 BFGS: 88 16:53:22 -92.194138 4.0102 BFGS: 89 16:53:22 -92.301936 4.0206 BFGS: 90 16:53:22 -92.409184 4.0285 BFGS: 91 16:53:22 -92.515839 4.0339 BFGS: 92 16:53:22 -92.621859 4.0368 BFGS: 93 16:53:22 -92.727205 4.0372 BFGS: 94 16:53:22 -92.831839 4.0351 BFGS: 95 16:53:22 -92.935725 4.0305 BFGS: 96 16:53:22 -93.038828 4.0234 BFGS: 97 16:53:22 -93.141112 4.0138 BFGS: 98 16:53:22 -93.242545 4.0019 BFGS: 99 16:53:22 -93.343091 3.9875 BFGS: 100 16:53:22 -93.442718 3.9709 BFGS: 101 16:53:22 -93.541393 3.9520 BFGS: 102 16:53:22 -93.639082 3.9308 BFGS: 103 16:53:22 -93.735753 3.9074 BFGS: 104 16:53:22 -93.831374 3.8817 BFGS: 105 16:53:22 -93.925912 3.8538 BFGS: 106 16:53:22 -94.019335 3.8237 BFGS: 107 16:53:22 -94.111612 3.7914 BFGS: 108 16:53:22 -94.202709 3.7569 BFGS: 109 16:53:22 -94.292593 3.7201 BFGS: 110 16:53:22 -94.381233 3.6811 BFGS: 111 16:53:22 -94.468594 3.6398 BFGS: 112 16:53:22 -94.554642 3.5962 BFGS: 113 16:53:22 -94.639343 3.5502 BFGS: 114 16:53:22 -94.722661 3.5019 BFGS: 115 16:53:23 -94.804559 3.4511 BFGS: 116 16:53:23 -94.885000 3.3979 BFGS: 117 16:53:23 -94.963946 3.3421 BFGS: 118 16:53:23 -95.041355 3.2837 BFGS: 119 16:53:23 -95.117186 3.2226 BFGS: 120 16:53:23 -95.191396 3.1587 BFGS: 121 16:53:23 -95.263940 3.0919 BFGS: 122 16:53:23 -95.334770 3.0222 BFGS: 123 16:53:23 -95.403838 2.9493 BFGS: 124 16:53:23 -95.471090 2.8732 BFGS: 125 16:53:23 -95.536473 2.7936 BFGS: 126 16:53:23 -95.599928 2.7104 BFGS: 127 16:53:23 -95.661393 2.6233 BFGS: 128 16:53:23 -95.720804 2.5321 BFGS: 129 16:53:23 -95.778091 2.4364 BFGS: 130 16:53:23 -95.833178 2.3359 BFGS: 131 16:53:23 -95.885985 2.2300 BFGS: 132 16:53:23 -95.936425 2.1183 BFGS: 133 16:53:23 -95.984404 1.9999 BFGS: 134 16:53:23 -96.029819 1.8738 BFGS: 135 16:53:23 -96.072559 1.7388 BFGS: 136 16:53:23 -96.112506 1.5929 BFGS: 137 16:53:23 -96.149538 1.4331 BFGS: 138 16:53:23 -96.183539 1.2548 BFGS: 139 16:53:23 -96.214448 1.0489 BFGS: 140 16:53:23 -96.242417 0.7931 BFGS: 141 16:53:23 -96.263947 0.5164 BFGS: 142 16:53:23 -96.283870 0.3315 BFGS: 143 16:53:23 -96.311735 0.3172 BFGS: 144 16:53:23 -96.329736 0.2823 BFGS: 145 16:53:23 -96.344875 0.2406 BFGS: 146 16:53:23 -96.357735 0.1955 BFGS: 147 16:53:23 -96.368257 0.1483 BFGS: 148 16:53:23 -96.376304 0.0998 BFGS: 149 16:53:23 -96.381752 0.0742 BFGS: 150 16:53:23 -96.384493 0.0566 BFGS: 151 16:53:23 -96.384890 0.0450 BFGS: 152 16:53:23 -96.385050 0.0366 BFGS: 153 16:53:23 -96.385409 0.0250 BFGS: 154 16:53:23 -96.385505 0.0234 BFGS: 155 16:53:23 -96.385530 0.0211 BFGS: 156 16:53:23 -96.385539 0.0184 BFGS: 157 16:53:23 -96.385554 0.0112 BFGS: 158 16:53:23 -96.385565 0.0039 BFGS: 159 16:53:23 -96.385569 0.0022 BFGS: 160 16:53:23 -96.385569 0.0006 BFGS: 161 16:53:23 -96.385569 0.0002 BFGS: 162 16:53:23 -96.385569 0.0000 BFGS: 163 16:53:23 -96.385569 0.0000 BFGS: 164 16:53:23 -96.385569 0.0000 BFGS: 165 16:53:23 -96.385569 0.0000 BFGS: 166 16:53:23 -96.385569 0.0000 Minimization converged after 166 steps. Maximum force component: 3.888204445912092e-10 eV/Angstrom Maximum stress component: 5.250566700294774e-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] [4.12249542e-37 6.71890260e-01 0.00000000e+00] [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 0.00000000e+00] [5.00000000e-01 1.71890260e-01 1.37900041e-33] [1.71890260e-01 1.00000000e+00 0.00000000e+00] [8.28109740e-01 1.00000000e+00 7.75964025e-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 1.37900041e-33] [3.28109740e-01 5.00000000e-01 1.37900041e-33]] cellpar = Cell([[7.475383911894825, -3.2658948431286874e-54, 4.051172461151996e-37], [1.9785542537935754e-53, 7.475383911586847, -5.5241447372189776e-17], [-1.590701129733244e-36, -2.6720032437695858e-17, 4.469161714089926]]) forces = [[ 3.07006369e-65 1.15984045e-11 -8.57165512e-29] [-3.06981861e-65 -1.15984045e-11 8.57096653e-29] [ 3.06981861e-65 1.15984045e-11 -8.57096653e-29] [-3.07030878e-65 -1.15984045e-11 8.57234370e-29] [ 3.06981861e-65 1.15984045e-11 -8.57096653e-29] [-3.06981861e-65 -1.15984045e-11 8.57096653e-29] [ 3.06981861e-65 1.15984045e-11 -8.57096653e-29] [-3.06981861e-65 -1.15984045e-11 8.57096653e-29] [ 3.88820445e-10 -1.69870431e-64 2.10715422e-47] [-3.88820445e-10 6.58699656e-49 -1.10173342e-31] [ 3.88820445e-10 -1.69870431e-64 2.10715422e-47] [-3.88820445e-10 1.69870431e-64 -2.10715422e-47] [ 3.88820445e-10 -1.69870431e-64 2.10715422e-47] [-3.88820445e-10 6.58699656e-49 -1.10173342e-31] [ 3.88820445e-10 -1.69870431e-64 2.10715422e-47] [-3.88820445e-10 3.29349828e-49 -5.50866712e-32]] stress = [ 3.85593483e-11 -1.41935399e-11 -5.25056670e-11 -4.88253488e-88 1.84472185e-34 -1.39624202e-64] 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.