element(s): ['Si'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.9056', '0.27794558', '1.0489443', '154.3362', '0.18156111', '0.12588526', '0.90562063', '0.34640648', '0.15579867', '0.9429254', '0.14139464', '0.41433526'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.94432415 0. 0.87411474] [0.44078585 0. 0.65359352] [0.78712673 0. 0.0570746 ] [0.27294062 0. 0.58566474]] spacegroup = 12 cell = [[13.9056, 0, 0], [0, 3.865, 0], [0.75831798477852, 0, 6.3171480973586]] ========================================= Step Time Energy fmax BFGS: 0 16:16:41 -123.374098 9.8808 BFGS: 1 16:16:41 -125.081673 9.8510 BFGS: 2 16:16:41 -126.731747 9.8021 BFGS: 3 16:16:41 -128.329287 9.7327 BFGS: 4 16:16:41 -129.873502 9.6527 BFGS: 5 16:16:41 -131.362302 9.5729 BFGS: 6 16:16:41 -132.805075 9.4966 BFGS: 7 16:16:41 -134.206995 9.4097 BFGS: 8 16:16:41 -135.577563 9.3121 BFGS: 9 16:16:41 -136.915054 9.2008 BFGS: 10 16:16:41 -138.222487 9.0804 BFGS: 11 16:16:41 -139.501563 8.9503 BFGS: 12 16:16:41 -140.754352 8.8137 BFGS: 13 16:16:41 -141.982732 8.6671 BFGS: 14 16:16:41 -143.186218 8.5037 BFGS: 15 16:16:41 -144.365505 8.3256 BFGS: 16 16:16:41 -145.520919 8.1336 BFGS: 17 16:16:41 -146.649177 7.9233 BFGS: 18 16:16:41 -147.748069 7.6978 BFGS: 19 16:16:41 -148.814009 7.4477 BFGS: 20 16:16:41 -149.843705 7.1724 BFGS: 21 16:16:41 -150.833207 6.8751 BFGS: 22 16:16:41 -151.778757 6.5494 BFGS: 23 16:16:41 -152.677224 6.1951 BFGS: 24 16:16:41 -153.525276 5.8191 BFGS: 25 16:16:41 -154.317892 5.4074 BFGS: 26 16:16:41 -155.054245 4.9728 BFGS: 27 16:16:41 -155.734794 4.5072 BFGS: 28 16:16:41 -156.363719 4.0213 BFGS: 29 16:16:41 -156.948909 3.5526 BFGS: 30 16:16:41 -157.503562 3.0680 BFGS: 31 16:16:41 -158.052118 2.6252 BFGS: 32 16:16:41 -158.613497 2.1817 BFGS: 33 16:16:41 -159.186326 1.7690 BFGS: 34 16:16:41 -159.789491 2.0405 BFGS: 35 16:16:41 -160.468896 2.5324 BFGS: 36 16:16:41 -161.241420 2.9571 BFGS: 37 16:16:41 -161.741164 5.6240 BFGS: 38 16:16:41 -162.927577 5.7273 BFGS: 39 16:16:41 -164.421259 5.7186 BFGS: 40 16:16:41 -166.320015 5.8448 BFGS: 41 16:16:41 -168.629547 6.8766 BFGS: 42 16:16:41 -170.383070 12.0537 BFGS: 43 16:16:41 -173.564499 11.6936 BFGS: 44 16:16:41 -177.005647 11.3238 BFGS: 45 16:16:41 -180.721476 11.2108 BFGS: 46 16:16:41 -184.453451 10.7608 BFGS: 47 16:16:41 -188.378250 10.9881 BFGS: 48 16:16:41 -191.517773 12.7165 BFGS: 49 16:16:41 -195.503583 11.9371 BFGS: 50 16:16:41 -199.126224 12.2347 BFGS: 51 16:16:41 -202.931086 12.2580 BFGS: 52 16:16:42 -207.186663 13.2286 BFGS: 53 16:16:42 -210.858747 14.1635 BFGS: 54 16:16:42 -214.460362 14.9921 BFGS: 55 16:16:42 -218.025528 15.7481 BFGS: 56 16:16:42 -221.568941 16.4416 BFGS: 57 16:16:42 -225.109386 17.0845 BFGS: 58 16:16:42 -228.663957 17.6828 BFGS: 59 16:16:42 -232.247783 18.2504 BFGS: 60 16:16:42 -235.870359 18.7885 BFGS: 61 16:16:42 -239.540838 19.3104 BFGS: 62 16:16:42 -243.267792 19.8183 BFGS: 63 16:16:42 -247.058134 20.3075 BFGS: 64 16:16:42 -250.914720 20.7927 BFGS: 65 16:16:42 -254.831226 21.2768 BFGS: 66 16:16:42 -258.785614 21.7311 BFGS: 67 16:16:42 -262.782712 22.1913 BFGS: 68 16:16:42 -266.788194 22.6204 BFGS: 69 16:16:42 -270.784568 23.0293 BFGS: 70 16:16:42 -274.741397 23.4293 BFGS: 71 16:16:42 -278.616371 23.7678 BFGS: 72 16:16:42 -282.380441 24.0760 BFGS: 73 16:16:42 -285.987748 24.3395 BFGS: 74 16:16:42 -289.394464 24.5538 BFGS: 75 16:16:42 -292.523471 24.7056 BFGS: 76 16:16:42 -296.675968 24.8742 BFGS: 77 16:16:42 -299.674571 24.9329 BFGS: 78 16:16:42 -302.562684 24.9558 BFGS: 79 16:16:42 -305.333233 24.9362 BFGS: 80 16:16:42 -307.984089 24.8880 BFGS: 81 16:16:42 -310.517856 24.8099 BFGS: 82 16:16:42 -312.932292 24.7137 BFGS: 83 16:16:42 -315.227177 24.5941 BFGS: 84 16:16:42 -317.406580 24.4536 BFGS: 85 16:16:42 -319.478516 24.3199 BFGS: 86 16:16:42 -321.452173 24.1694 BFGS: 87 16:16:42 -323.327577 24.0580 BFGS: 88 16:16:42 -325.107321 23.9048 BFGS: 89 16:16:42 -326.801884 23.7549 BFGS: 90 16:16:42 -328.416025 23.6183 BFGS: 91 16:16:42 -329.957268 23.4844 BFGS: 92 16:16:42 -331.432213 23.3628 BFGS: 93 16:16:42 -332.846243 23.2476 BFGS: 94 16:16:42 -334.205942 23.1364 BFGS: 95 16:16:42 -335.517546 23.0467 BFGS: 96 16:16:42 -336.786644 22.9637 BFGS: 97 16:16:43 -338.019602 22.8911 BFGS: 98 16:16:43 -339.221511 22.8347 BFGS: 99 16:16:43 -340.397444 22.7969 BFGS: 100 16:16:43 -341.552118 22.7739 BFGS: 101 16:16:43 -342.689928 22.7539 BFGS: 102 16:16:43 -343.814025 22.7375 BFGS: 103 16:16:43 -344.927885 22.7539 BFGS: 104 16:16:43 -346.035057 22.7500 BFGS: 105 16:16:43 -347.137550 22.7503 BFGS: 106 16:16:43 -348.235650 22.7533 BFGS: 107 16:16:43 -349.331425 22.7511 BFGS: 108 16:16:43 -350.424613 22.7433 BFGS: 109 16:16:43 -351.515849 22.7275 BFGS: 110 16:16:43 -352.605648 22.7232 BFGS: 111 16:16:43 -353.694763 22.7439 BFGS: 112 16:16:43 -354.781366 22.7324 BFGS: 113 16:16:43 -355.869327 22.6794 BFGS: 114 16:16:43 -356.953982 22.6398 BFGS: 115 16:16:43 -358.038053 22.5650 BFGS: 116 16:16:43 -359.118985 22.4756 BFGS: 117 16:16:43 -360.198288 22.3793 BFGS: 118 16:16:43 -361.273809 22.2498 BFGS: 119 16:16:43 -362.347028 22.0955 BFGS: 120 16:16:43 -363.413876 21.9005 BFGS: 121 16:16:43 -364.477352 21.6868 BFGS: 122 16:16:43 -365.532621 21.4303 BFGS: 123 16:16:43 -366.583083 21.1511 BFGS: 124 16:16:43 -367.622589 20.7997 BFGS: 125 16:16:43 -368.656106 20.4264 BFGS: 126 16:16:43 -369.672444 19.9724 BFGS: 127 16:16:43 -370.683972 19.4647 BFGS: 128 16:16:43 -371.667445 18.8493 BFGS: 129 16:16:43 -372.647053 18.1632 BFGS: 130 16:16:43 -373.588913 18.3763 BFGS: 131 16:16:43 -374.520420 19.2361 BFGS: 132 16:16:43 -375.414715 20.0824 BFGS: 133 16:16:43 -376.285634 20.9720 BFGS: 134 16:16:44 -377.115559 21.8175 BFGS: 135 16:16:44 -377.910664 22.6962 BFGS: 136 16:16:44 -378.659001 23.5119 BFGS: 137 16:16:44 -379.361938 24.3783 BFGS: 138 16:16:44 -380.008530 25.2353 BFGS: 139 16:16:44 -380.599356 25.9845 BFGS: 140 16:16:44 -381.128464 26.8480 BFGS: 141 16:16:44 -381.598314 27.4756 BFGS: 142 16:16:44 -382.033257 28.1967 BFGS: 143 16:16:44 -382.497820 28.5351 BFGS: 144 16:16:44 -382.997170 28.5150 BFGS: 145 16:16:44 -383.577072 28.0608 BFGS: 146 16:16:44 -384.314197 27.1660 BFGS: 147 16:16:44 -385.187276 26.0770 BFGS: 148 16:16:44 -386.191837 24.4040 BFGS: 149 16:16:44 -387.237193 22.6546 BFGS: 150 16:16:44 -388.244639 20.5856 BFGS: 151 16:16:44 -389.252655 18.4099 BFGS: 152 16:16:44 -390.274620 15.9882 BFGS: 153 16:16:44 -391.286995 13.3942 BFGS: 154 16:16:44 -392.179506 10.9908 BFGS: 155 16:16:44 -392.936085 8.8987 BFGS: 156 16:16:44 -393.575996 7.1082 BFGS: 157 16:16:44 -394.109675 5.5768 BFGS: 158 16:16:44 -394.550514 4.2649 BFGS: 159 16:16:44 -394.907146 3.1302 BFGS: 160 16:16:44 -395.184008 2.6480 BFGS: 161 16:16:44 -395.382369 2.1512 BFGS: 162 16:16:44 -395.501033 1.4209 BFGS: 163 16:16:44 -395.537024 0.4921 BFGS: 164 16:16:44 -395.540737 0.3406 BFGS: 165 16:16:44 -395.543598 0.0640 BFGS: 166 16:16:44 -395.543621 0.0330 BFGS: 167 16:16:44 -395.543629 0.0036 BFGS: 168 16:16:45 -395.543629 0.0010 BFGS: 169 16:16:45 -395.543629 0.0004 BFGS: 170 16:16:45 -395.543629 0.0002 BFGS: 171 16:16:45 -395.543629 0.0000 BFGS: 172 16:16:45 -395.543629 0.0000 BFGS: 173 16:16:45 -395.543629 0.0000 BFGS: 174 16:16:45 -395.543629 0.0000 BFGS: 175 16:16:45 -395.543629 0.0000 BFGS: 176 16:16:45 -395.543629 0.0000 BFGS: 177 16:16:45 -395.543629 0.0000 BFGS: 178 16:16:45 -395.543629 0.0000 BFGS: 179 16:16:45 -395.543629 0.0000 BFGS: 180 16:16:45 -395.543629 0.0000 BFGS: 181 16:16:45 -395.543629 0.0000 Minimization converged after 181 steps. Maximum force component: 1.0059373029924857e-08 eV/Angstrom Maximum stress component: 4.887149615559118e-10 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 = [[2.86011027e-02 3.03720388e-32 7.97320643e-01] [9.71398897e-01 0.00000000e+00 2.02679357e-01] [5.28601103e-01 5.00000000e-01 7.97320643e-01] [4.71398897e-01 5.00000000e-01 2.02679357e-01] [4.05880538e-01 4.77274895e-32 5.62602687e-01] [5.94119462e-01 1.22934443e-32 4.37397313e-01] [9.05880538e-01 5.00000000e-01 5.62602687e-01] [9.41194616e-02 5.00000000e-01 4.37397313e-01] [8.35261852e-01 4.03152657e-32 9.17960674e-01] [1.64738148e-01 0.00000000e+00 8.20393262e-02] [3.35261852e-01 5.00000000e-01 9.17960674e-01] [6.64738148e-01 5.00000000e-01 8.20393262e-02] [2.16089273e-01 0.00000000e+00 6.73678776e-01] [7.83910727e-01 2.16943134e-33 3.26321224e-01] [7.16089273e-01 5.00000000e-01 6.73678776e-01] [2.83910727e-01 5.00000000e-01 3.26321224e-01]] cellpar = Cell([[11.049678205085101, 8.035002194382338e-17, -0.43576269409506807], [8.514124973976896e-18, 2.130619107868528, -2.3990367178901587e-17], [0.6104687104199424, -2.4692545653747282e-17, 5.058667103132781]]) forces = [[ 1.04740102e-09 -3.63997654e-27 1.92264502e-09] [-1.04740102e-09 3.63997654e-27 -1.92264502e-09] [ 1.04740102e-09 -3.63997654e-27 1.92264502e-09] [-1.04740102e-09 3.63997654e-27 -1.92264502e-09] [-1.00593730e-08 -4.01890604e-26 -5.35393254e-09] [ 1.00593730e-08 4.01890604e-26 5.35393254e-09] [-1.00593730e-08 -4.01890604e-26 -5.35393254e-09] [ 1.00593730e-08 4.01890604e-26 5.35393254e-09] [ 1.51283075e-09 5.49836768e-26 -7.73354671e-09] [-1.51283075e-09 -5.49836768e-26 7.73354671e-09] [ 1.51283075e-09 5.49836768e-26 -7.73354671e-09] [-1.51283075e-09 -5.49836768e-26 7.73354671e-09] [-3.02463085e-09 -5.25082101e-26 5.44319718e-09] [ 3.02463085e-09 5.25082101e-26 -5.44319718e-09] [-3.02463085e-09 -5.25082101e-26 5.44319718e-09] [ 3.02463085e-09 5.25082101e-26 -5.44319718e-09]] stress = [-2.25941068e-10 -3.54417402e-10 -4.88714962e-10 -1.14477204e-25 -1.60904784e-10 3.04420768e-26] energy per atom = -24.721476824369272 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0