element(s): ['Li', 'Si'] AFLOW prototype label: AB_tI32_88_f_f Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.4218', '0.59915303', '0.84606977', '0.85459516', '0.98732745', '0.8762162', '0.83000801', '0.50297509'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Li', 'Si'] representative atom coordinates = [[0.84606977 0.10459516 0.11232745] [0.3762162 0.58000801 0.12797509]] spacegroup = 88 cell = [[9.4218, 0, 0], [0, 9.4218, 0], [0, 0, 5.6451]] ========================================= Step Time Energy fmax BFGS: 0 15:51:51 -269.125893 13.204193 BFGS: 1 15:51:52 -272.632576 13.204007 BFGS: 2 15:51:52 -276.300847 13.162675 BFGS: 3 15:51:52 -279.949233 13.056936 BFGS: 4 15:51:53 -283.368623 12.908205 BFGS: 5 15:51:53 -286.446809 12.745874 BFGS: 6 15:51:53 -289.203124 12.595513 BFGS: 7 15:51:54 -291.717007 12.467993 BFGS: 8 15:51:54 -294.058329 12.363304 BFGS: 9 15:51:55 -296.274193 12.278632 BFGS: 10 15:51:55 -298.393931 12.213568 BFGS: 11 15:51:55 -300.436236 12.160961 BFGS: 12 15:51:56 -302.416556 12.117165 BFGS: 13 15:51:56 -304.345405 12.082462 BFGS: 14 15:51:56 -306.232848 12.057915 BFGS: 15 15:51:57 -308.087207 12.038746 BFGS: 16 15:51:57 -309.912546 12.021973 BFGS: 17 15:51:57 -311.714088 12.009183 BFGS: 18 15:51:57 -313.496690 12.002258 BFGS: 19 15:51:57 -315.262628 11.996042 BFGS: 20 15:51:57 -317.015450 11.993567 BFGS: 21 15:51:57 -318.754658 11.994662 BFGS: 22 15:51:57 -320.481611 11.992090 BFGS: 23 15:51:57 -322.199197 11.988582 BFGS: 24 15:51:58 -323.906210 11.985149 BFGS: 25 15:51:58 -325.603092 11.981515 BFGS: 26 15:51:58 -327.290222 11.977429 BFGS: 27 15:51:58 -328.967946 11.972658 BFGS: 28 15:51:58 -330.636746 11.974286 BFGS: 29 15:51:58 -332.295861 11.967720 BFGS: 30 15:51:59 -333.947856 11.959746 BFGS: 31 15:51:59 -335.593164 11.950196 BFGS: 32 15:51:59 -337.230791 11.939080 BFGS: 33 15:51:59 -338.861025 11.926252 BFGS: 34 15:51:59 -340.484244 11.911830 BFGS: 35 15:52:00 -342.102241 11.898517 BFGS: 36 15:52:00 -343.713399 11.882090 BFGS: 37 15:52:01 -345.317842 11.861113 BFGS: 38 15:52:01 -346.916342 11.838018 BFGS: 39 15:52:01 -348.509248 11.819955 BFGS: 40 15:52:01 -350.095522 11.792500 BFGS: 41 15:52:02 -351.676889 11.772157 BFGS: 42 15:52:02 -353.252380 11.742183 BFGS: 43 15:52:02 -354.822757 11.707674 BFGS: 44 15:52:03 -356.388169 11.670635 BFGS: 45 15:52:03 -357.948854 11.631140 BFGS: 46 15:52:03 -359.505589 11.588919 BFGS: 47 15:52:04 -361.057617 11.546262 BFGS: 48 15:52:04 -362.604830 11.499296 BFGS: 49 15:52:04 -364.147394 11.448809 BFGS: 50 15:52:05 -365.685098 11.396022 BFGS: 51 15:52:06 -367.218128 11.339589 BFGS: 52 15:52:06 -368.746256 11.280096 BFGS: 53 15:52:06 -370.269434 11.217468 BFGS: 54 15:52:07 -371.788050 11.156281 BFGS: 55 15:52:07 -373.301386 11.087288 BFGS: 56 15:52:07 -374.809646 11.014826 BFGS: 57 15:52:07 -376.312848 10.946958 BFGS: 58 15:52:08 -377.810375 10.872327 BFGS: 59 15:52:08 -379.301931 10.792549 BFGS: 60 15:52:08 -380.788497 10.707586 BFGS: 61 15:52:08 -382.270211 10.616477 BFGS: 62 15:52:08 -383.747467 10.525246 BFGS: 63 15:52:09 -385.220373 10.427702 BFGS: 64 15:52:09 -386.689113 10.324652 BFGS: 65 15:52:09 -388.153158 10.219857 BFGS: 66 15:52:09 -389.612292 10.119681 BFGS: 67 15:52:09 -391.064992 10.007213 BFGS: 68 15:52:10 -392.512363 9.884814 BFGS: 69 15:52:10 -393.955889 9.756595 BFGS: 70 15:52:10 -395.395099 9.628830 BFGS: 71 15:52:10 -396.829615 9.490396 BFGS: 72 15:52:10 -398.260780 9.345926 BFGS: 73 15:52:10 -399.688707 9.196046 BFGS: 74 15:52:10 -401.113323 9.038822 BFGS: 75 15:52:10 -402.534797 8.881802 BFGS: 76 15:52:10 -403.953344 8.711506 BFGS: 77 15:52:10 -405.369451 8.734466 BFGS: 78 15:52:11 -406.782815 8.942925 BFGS: 79 15:52:11 -408.194325 9.152033 BFGS: 80 15:52:11 -409.603666 9.362666 BFGS: 81 15:52:11 -411.010065 9.575396 BFGS: 82 15:52:11 -412.414858 9.790636 BFGS: 83 15:52:11 -413.818581 10.005710 BFGS: 84 15:52:11 -415.221296 10.220191 BFGS: 85 15:52:11 -416.624288 10.437252 BFGS: 86 15:52:11 -418.028846 10.656322 BFGS: 87 15:52:11 -419.435490 10.875309 BFGS: 88 15:52:11 -420.843230 11.096453 BFGS: 89 15:52:12 -422.253838 11.316038 BFGS: 90 15:52:12 -423.651625 11.534244 BFGS: 91 15:52:12 -425.029013 11.748332 BFGS: 92 15:52:12 -426.385467 11.958477 BFGS: 93 15:52:12 -427.720757 12.162927 BFGS: 94 15:52:12 -429.034394 12.361271 BFGS: 95 15:52:12 -430.326789 12.557149 BFGS: 96 15:52:12 -431.596503 12.741009 BFGS: 97 15:52:12 -432.844122 12.917893 BFGS: 98 15:52:12 -434.069231 13.086179 BFGS: 99 15:52:12 -435.271696 13.246632 BFGS: 100 15:52:12 -436.452673 13.396231 BFGS: 101 15:52:13 -437.611384 13.535150 BFGS: 102 15:52:13 -438.747069 13.660400 BFGS: 103 15:52:13 -439.860741 13.774348 BFGS: 104 15:52:13 -440.952115 13.874543 BFGS: 105 15:52:13 -442.021134 13.959846 BFGS: 106 15:52:13 -443.068112 14.029468 BFGS: 107 15:52:13 -444.094011 14.082870 BFGS: 108 15:52:13 -445.097865 14.119073 BFGS: 109 15:52:14 -446.081066 14.133954 BFGS: 110 15:52:14 -447.044499 14.129075 BFGS: 111 15:52:14 -447.988425 14.103391 BFGS: 112 15:52:14 -448.914469 14.052380 BFGS: 113 15:52:14 -449.821390 13.977136 BFGS: 114 15:52:14 -450.710485 13.871788 BFGS: 115 15:52:14 -451.583476 13.738044 BFGS: 116 15:52:14 -452.441608 13.567325 BFGS: 117 15:52:14 -453.287747 13.358268 BFGS: 118 15:52:15 -454.122615 13.109302 BFGS: 119 15:52:15 -454.950335 12.814444 BFGS: 120 15:52:15 -455.774692 12.465035 BFGS: 121 15:52:15 -456.601699 12.058168 BFGS: 122 15:52:15 -457.437083 11.573923 BFGS: 123 15:52:15 -458.290437 11.016868 BFGS: 124 15:52:15 -459.173480 10.325165 BFGS: 125 15:52:15 -460.091796 9.579784 BFGS: 126 15:52:15 -461.056506 9.256399 BFGS: 127 15:52:15 -462.119332 9.438889 BFGS: 128 15:52:16 -463.431349 9.471174 BFGS: 129 15:52:16 -464.720903 9.188815 BFGS: 130 15:52:16 -465.789787 8.683003 BFGS: 131 15:52:16 -466.773361 8.019407 BFGS: 132 15:52:16 -467.696548 7.252856 BFGS: 133 15:52:16 -468.552852 6.427019 BFGS: 134 15:52:16 -469.329072 5.563941 BFGS: 135 15:52:16 -470.009779 4.692166 BFGS: 136 15:52:16 -470.585797 3.817555 BFGS: 137 15:52:16 -471.051851 2.977809 BFGS: 138 15:52:17 -471.406977 2.231191 BFGS: 139 15:52:17 -471.653440 1.522972 BFGS: 140 15:52:17 -471.796492 0.850548 BFGS: 141 15:52:17 -471.846379 0.292596 BFGS: 142 15:52:17 -471.849894 0.260911 BFGS: 143 15:52:17 -471.865523 0.331418 BFGS: 144 15:52:17 -471.874407 0.301296 BFGS: 145 15:52:17 -471.882768 0.246320 BFGS: 146 15:52:18 -471.890679 0.321899 BFGS: 147 15:52:18 -471.901557 0.346677 BFGS: 148 15:52:18 -471.910193 0.284695 BFGS: 149 15:52:18 -471.916374 0.152585 BFGS: 150 15:52:18 -471.918683 0.084032 BFGS: 151 15:52:18 -471.919292 0.048979 BFGS: 152 15:52:18 -471.919559 0.017064 BFGS: 153 15:52:18 -471.919602 0.006362 BFGS: 154 15:52:19 -471.919605 0.000917 BFGS: 155 15:52:19 -471.919606 0.000191 BFGS: 156 15:52:19 -471.919606 0.000075 BFGS: 157 15:52:19 -471.919606 0.000018 BFGS: 158 15:52:19 -471.919606 0.000007 BFGS: 159 15:52:19 -471.919606 0.000002 BFGS: 160 15:52:19 -471.919606 0.000000 BFGS: 161 15:52:19 -471.919606 0.000000 BFGS: 162 15:52:20 -471.919606 0.000000 BFGS: 163 15:52:20 -471.919606 0.000000 Minimization converged after 163 steps. Maximum force component: 4.500518914114681e-09 eV/Angstrom Maximum stress component: 3.1587825463629063e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.86077719 0.10635436 0.13531445] [0.63922281 0.39364564 0.63531445] [0.89364564 0.36077719 0.38531445] [0.60635436 0.13922281 0.88531445] [0.13922281 0.39364564 0.11468555] [0.36077719 0.10635436 0.61468555] [0.10635436 0.13922281 0.86468555] [0.39364564 0.36077719 0.36468555] [0.36077719 0.60635436 0.63531445] [0.13922281 0.89364564 0.13531445] [0.39364564 0.86077719 0.88531445] [0.10635436 0.63922281 0.38531445] [0.63922281 0.89364564 0.61468555] [0.86077719 0.60635436 0.11468555] [0.60635436 0.63922281 0.36468555] [0.89364564 0.86077719 0.86468555] [0.35435303 0.60828942 0.11405197] [0.14564697 0.89171058 0.61405197] [0.39171058 0.85435303 0.36405197] [0.10828942 0.64564697 0.86405197] [0.64564697 0.89171058 0.13594803] [0.85435303 0.60828942 0.63594803] [0.60828942 0.64564697 0.88594803] [0.89171058 0.85435303 0.38594803] [0.85435303 0.10828942 0.61405197] [0.64564697 0.39171058 0.11405197] [0.89171058 0.35435303 0.86405197] [0.60828942 0.14564697 0.36405197] [0.14564697 0.39171058 0.63594803] [0.35435303 0.10828942 0.13594803] [0.10828942 0.14564697 0.38594803] [0.39171058 0.35435303 0.88594803]] cellpar = Cell([[7.724057681855935, 7.786976534149576e-17, -8.33469856834978e-35], [-7.786976534149633e-17, 7.724057681855975, 1.3836620895596188e-18], [1.5234020460055605e-35, 7.4615449680070025e-19, 4.853188580451583]]) forces = [[ 1.89389156e-09 -4.30270724e-09 3.32610676e-09] [-1.89389156e-09 4.30270724e-09 3.32610676e-09] [ 4.30270724e-09 1.89389156e-09 3.32610676e-09] [-4.30270724e-09 -1.89389156e-09 3.32610676e-09] [-1.89389156e-09 4.30270724e-09 -3.32610676e-09] [ 1.89389156e-09 -4.30270724e-09 -3.32610676e-09] [-4.30270724e-09 -1.89389156e-09 -3.32610676e-09] [ 4.30270724e-09 1.89389156e-09 -3.32610676e-09] [ 1.89389156e-09 -4.30270724e-09 3.32610676e-09] [-1.89389156e-09 4.30270724e-09 3.32610676e-09] [ 4.30270724e-09 1.89389156e-09 3.32610676e-09] [-4.30270724e-09 -1.89389156e-09 3.32610676e-09] [-1.89389156e-09 4.30270724e-09 -3.32610676e-09] [ 1.89389156e-09 -4.30270724e-09 -3.32610676e-09] [-4.30270724e-09 -1.89389156e-09 -3.32610676e-09] [ 4.30270724e-09 1.89389156e-09 -3.32610676e-09] [-2.84486689e-10 -4.50051891e-09 -1.54753786e-09] [ 2.84486689e-10 4.50051891e-09 -1.54753786e-09] [ 4.50051891e-09 -2.84486689e-10 -1.54753786e-09] [-4.50051891e-09 2.84486689e-10 -1.54753786e-09] [ 2.84486689e-10 4.50051891e-09 1.54753786e-09] [-2.84486689e-10 -4.50051891e-09 1.54753786e-09] [-4.50051891e-09 2.84486689e-10 1.54753786e-09] [ 4.50051891e-09 -2.84486689e-10 1.54753786e-09] [-2.84486689e-10 -4.50051891e-09 -1.54753786e-09] [ 2.84486689e-10 4.50051891e-09 -1.54753786e-09] [ 4.50051891e-09 -2.84486689e-10 -1.54753786e-09] [-4.50051891e-09 2.84486689e-10 -1.54753786e-09] [ 2.84486689e-10 4.50051891e-09 1.54753786e-09] [-2.84486689e-10 -4.50051891e-09 1.54753786e-09] [-4.50051891e-09 2.84486689e-10 1.54753786e-09] [ 4.50051891e-09 -2.84486689e-10 1.54753786e-09]] stress = [ 3.15878255e-10 3.15878255e-10 -6.36272101e-11 -4.69629853e-29 -1.07038135e-45 -5.06208123e-43] energy per atom = -14.747487675591142 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0