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 09:37:28 -123.374098 9.880764 BFGS: 1 09:37:28 -125.081673 9.851021 BFGS: 2 09:37:28 -126.731747 9.802140 BFGS: 3 09:37:28 -128.329287 9.732666 BFGS: 4 09:37:28 -129.873502 9.652659 BFGS: 5 09:37:28 -131.362302 9.572874 BFGS: 6 09:37:28 -132.805075 9.496573 BFGS: 7 09:37:28 -134.206995 9.409676 BFGS: 8 09:37:28 -135.577563 9.312105 BFGS: 9 09:37:28 -136.915054 9.200835 BFGS: 10 09:37:28 -138.222487 9.080390 BFGS: 11 09:37:28 -139.501563 8.950347 BFGS: 12 09:37:28 -140.754352 8.813676 BFGS: 13 09:37:28 -141.982732 8.667112 BFGS: 14 09:37:28 -143.186218 8.503677 BFGS: 15 09:37:28 -144.365505 8.325608 BFGS: 16 09:37:28 -145.520919 8.133649 BFGS: 17 09:37:28 -146.649177 7.923290 BFGS: 18 09:37:28 -147.748069 7.697789 BFGS: 19 09:37:28 -148.814009 7.447733 BFGS: 20 09:37:28 -149.843705 7.172422 BFGS: 21 09:37:28 -150.833207 6.875097 BFGS: 22 09:37:28 -151.778757 6.549381 BFGS: 23 09:37:28 -152.677224 6.195093 BFGS: 24 09:37:28 -153.525276 5.819093 BFGS: 25 09:37:28 -154.317892 5.407400 BFGS: 26 09:37:28 -155.054245 4.972756 BFGS: 27 09:37:28 -155.734794 4.507223 BFGS: 28 09:37:28 -156.363719 4.021332 BFGS: 29 09:37:28 -156.948909 3.552582 BFGS: 30 09:37:28 -157.503562 3.068041 BFGS: 31 09:37:28 -158.052118 2.625193 BFGS: 32 09:37:28 -158.613497 2.181699 BFGS: 33 09:37:28 -159.186326 1.769014 BFGS: 34 09:37:28 -159.789491 2.040499 BFGS: 35 09:37:28 -160.468896 2.532426 BFGS: 36 09:37:28 -161.241420 2.957063 BFGS: 37 09:37:28 -161.741164 5.624004 BFGS: 38 09:37:28 -162.927577 5.727303 BFGS: 39 09:37:28 -164.421259 5.718554 BFGS: 40 09:37:28 -166.320015 5.844750 BFGS: 41 09:37:29 -168.629547 6.876552 BFGS: 42 09:37:29 -170.383070 12.053712 BFGS: 43 09:37:29 -173.564499 11.693550 BFGS: 44 09:37:29 -177.005647 11.323774 BFGS: 45 09:37:29 -180.721476 11.210788 BFGS: 46 09:37:29 -184.453451 10.760756 BFGS: 47 09:37:29 -188.378250 10.988087 BFGS: 48 09:37:29 -191.517773 12.716509 BFGS: 49 09:37:29 -195.503583 11.937149 BFGS: 50 09:37:29 -199.126224 12.234682 BFGS: 51 09:37:29 -202.931086 12.257994 BFGS: 52 09:37:29 -207.186663 13.228572 BFGS: 53 09:37:29 -210.858747 14.163508 BFGS: 54 09:37:29 -214.460362 14.992077 BFGS: 55 09:37:29 -218.025528 15.748068 BFGS: 56 09:37:29 -221.568941 16.441628 BFGS: 57 09:37:29 -225.109386 17.084514 BFGS: 58 09:37:29 -228.663957 17.682818 BFGS: 59 09:37:29 -232.247783 18.250438 BFGS: 60 09:37:29 -235.870359 18.788456 BFGS: 61 09:37:29 -239.540838 19.310375 BFGS: 62 09:37:29 -243.267792 19.818315 BFGS: 63 09:37:30 -247.058134 20.307515 BFGS: 64 09:37:30 -250.914720 20.792719 BFGS: 65 09:37:30 -254.831226 21.276821 BFGS: 66 09:37:30 -258.785614 21.731098 BFGS: 67 09:37:30 -262.782712 22.191284 BFGS: 68 09:37:30 -266.788194 22.620412 BFGS: 69 09:37:30 -270.784568 23.029259 BFGS: 70 09:37:30 -274.741397 23.429281 BFGS: 71 09:37:30 -278.616371 23.767817 BFGS: 72 09:37:30 -282.380441 24.075969 BFGS: 73 09:37:30 -285.987748 24.339511 BFGS: 74 09:37:30 -289.394464 24.553824 BFGS: 75 09:37:30 -292.523471 24.705574 BFGS: 76 09:37:30 -296.675968 24.874189 BFGS: 77 09:37:30 -299.674571 24.932941 BFGS: 78 09:37:30 -302.562684 24.955820 BFGS: 79 09:37:30 -305.333233 24.936188 BFGS: 80 09:37:30 -307.984089 24.887955 BFGS: 81 09:37:30 -310.517856 24.809890 BFGS: 82 09:37:30 -312.932292 24.713737 BFGS: 83 09:37:30 -315.227177 24.594136 BFGS: 84 09:37:31 -317.406580 24.453628 BFGS: 85 09:37:31 -319.478516 24.319945 BFGS: 86 09:37:31 -321.452173 24.169407 BFGS: 87 09:37:31 -323.327577 24.057996 BFGS: 88 09:37:31 -325.107321 23.904791 BFGS: 89 09:37:31 -326.801884 23.754927 BFGS: 90 09:37:31 -328.416025 23.618267 BFGS: 91 09:37:31 -329.957268 23.484389 BFGS: 92 09:37:31 -331.432213 23.362792 BFGS: 93 09:37:31 -332.846243 23.247599 BFGS: 94 09:37:31 -334.205942 23.136415 BFGS: 95 09:37:31 -335.517546 23.046745 BFGS: 96 09:37:31 -336.786644 22.963666 BFGS: 97 09:37:31 -338.019602 22.891072 BFGS: 98 09:37:31 -339.221511 22.834678 BFGS: 99 09:37:31 -340.397444 22.796857 BFGS: 100 09:37:31 -341.552118 22.773929 BFGS: 101 09:37:31 -342.689928 22.753944 BFGS: 102 09:37:31 -343.814025 22.737539 BFGS: 103 09:37:31 -344.927885 22.753868 BFGS: 104 09:37:31 -346.035057 22.750028 BFGS: 105 09:37:31 -347.137550 22.750300 BFGS: 106 09:37:31 -348.235650 22.753253 BFGS: 107 09:37:31 -349.331425 22.751093 BFGS: 108 09:37:31 -350.424613 22.743253 BFGS: 109 09:37:31 -351.515849 22.727490 BFGS: 110 09:37:32 -352.605648 22.723164 BFGS: 111 09:37:32 -353.694763 22.743873 BFGS: 112 09:37:32 -354.781366 22.732386 BFGS: 113 09:37:32 -355.869327 22.679394 BFGS: 114 09:37:32 -356.953982 22.639762 BFGS: 115 09:37:32 -358.038053 22.565028 BFGS: 116 09:37:32 -359.118985 22.475610 BFGS: 117 09:37:32 -360.198288 22.379317 BFGS: 118 09:37:32 -361.273809 22.249801 BFGS: 119 09:37:32 -362.347028 22.095471 BFGS: 120 09:37:32 -363.413876 21.900491 BFGS: 121 09:37:32 -364.477352 21.686772 BFGS: 122 09:37:32 -365.532621 21.430344 BFGS: 123 09:37:32 -366.583083 21.151065 BFGS: 124 09:37:32 -367.622589 20.799717 BFGS: 125 09:37:32 -368.656106 20.426355 BFGS: 126 09:37:32 -369.672444 19.972415 BFGS: 127 09:37:32 -370.683972 19.464720 BFGS: 128 09:37:32 -371.667445 18.849253 BFGS: 129 09:37:32 -372.647053 18.163181 BFGS: 130 09:37:32 -373.588913 18.376275 BFGS: 131 09:37:32 -374.520420 19.236080 BFGS: 132 09:37:32 -375.414715 20.082430 BFGS: 133 09:37:32 -376.285634 20.972021 BFGS: 134 09:37:32 -377.115559 21.817543 BFGS: 135 09:37:32 -377.910664 22.696176 BFGS: 136 09:37:32 -378.659001 23.511927 BFGS: 137 09:37:32 -379.361938 24.378261 BFGS: 138 09:37:33 -380.008530 25.235316 BFGS: 139 09:37:33 -380.599356 25.984542 BFGS: 140 09:37:33 -381.128464 26.847973 BFGS: 141 09:37:33 -381.598314 27.475603 BFGS: 142 09:37:33 -382.033257 28.196695 BFGS: 143 09:37:33 -382.497820 28.535145 BFGS: 144 09:37:33 -382.997170 28.514994 BFGS: 145 09:37:33 -383.577072 28.060807 BFGS: 146 09:37:33 -384.314197 27.166040 BFGS: 147 09:37:33 -385.187276 26.076998 BFGS: 148 09:37:33 -386.191837 24.403984 BFGS: 149 09:37:33 -387.237193 22.654615 BFGS: 150 09:37:33 -388.244639 20.585638 BFGS: 151 09:37:33 -389.252655 18.409939 BFGS: 152 09:37:33 -390.274620 15.988219 BFGS: 153 09:37:33 -391.286995 13.394210 BFGS: 154 09:37:33 -392.179506 10.990790 BFGS: 155 09:37:33 -392.936085 8.898652 BFGS: 156 09:37:33 -393.575996 7.108246 BFGS: 157 09:37:33 -394.109675 5.576804 BFGS: 158 09:37:33 -394.550514 4.264900 BFGS: 159 09:37:33 -394.907146 3.130225 BFGS: 160 09:37:33 -395.184008 2.647957 BFGS: 161 09:37:33 -395.382369 2.151177 BFGS: 162 09:37:34 -395.501033 1.420868 BFGS: 163 09:37:34 -395.537024 0.492086 BFGS: 164 09:37:34 -395.540737 0.340624 BFGS: 165 09:37:34 -395.543598 0.064034 BFGS: 166 09:37:34 -395.543621 0.032983 BFGS: 167 09:37:34 -395.543629 0.003584 BFGS: 168 09:37:34 -395.543629 0.000954 BFGS: 169 09:37:34 -395.543629 0.000361 BFGS: 170 09:37:34 -395.543629 0.000188 BFGS: 171 09:37:34 -395.543629 0.000046 BFGS: 172 09:37:34 -395.543629 0.000017 BFGS: 173 09:37:34 -395.543629 0.000003 BFGS: 174 09:37:35 -395.543629 0.000001 BFGS: 175 09:37:35 -395.543629 0.000001 BFGS: 176 09:37:35 -395.543629 0.000000 BFGS: 177 09:37:35 -395.543629 0.000000 BFGS: 178 09:37:35 -395.543629 0.000000 BFGS: 179 09:37:35 -395.543629 0.000000 BFGS: 180 09:37:35 -395.543629 0.000000 BFGS: 181 09:37:35 -395.543629 0.000000 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