element(s): ['Li', 'Si'] AFLOW prototype label: A13B4_oP34_55_a3g3h_gh Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y2', 'x3', 'y3', 'x4', 'y4', 'x5', 'y5', 'x6', 'y6', 'x7', 'y7', 'x8', 'y8', 'x9', 'y9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.9299', '1.901285', '0.55890995', '0.84740392', '0.47422775', '0.90486605', '0.30592319', '0.73038432', '0.15396428', '0.5835276', '0.33987795', '0.74199077', '0.40448724', '0.59003589', '0.24440705', '0.90498068', '0.10563032', '0.57332856', '0.068871894'] model name: Sim_LAMMPS_MEAM_CuiGaoCui_2012_LiSi__SM_562938628131_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.84740392 0.47422775 0. ] [0.90486605 0.30592319 0. ] [0.73038432 0.15396428 0. ] [0.74199077 0.40448724 0.5 ] [0.59003589 0.24440705 0.5 ] [0.90498068 0.10563032 0.5 ] [0.5835276 0.33987795 0. ] [0.57332856 0.06887189 0.5 ]] spacegroup = 55 cell = [[7.9299, 0, 0], [0, 15.077, 0], [0, 0, 4.4321]] ========================================= Step Time Energy fmax BFGS: 0 16:18:30 -79.228827 1.9442 BFGS: 1 16:18:30 -79.460844 0.9095 BFGS: 2 16:18:30 -79.722732 0.6479 BFGS: 3 16:18:30 -79.944850 0.8666 BFGS: 4 16:18:30 -80.153859 1.1176 BFGS: 5 16:18:30 -80.335679 1.1846 BFGS: 6 16:18:30 -80.498361 1.1498 BFGS: 7 16:18:30 -80.649781 1.0387 BFGS: 8 16:18:30 -80.795649 0.8498 BFGS: 9 16:18:30 -80.937441 0.5469 BFGS: 10 16:18:30 -81.036168 0.3237 BFGS: 11 16:18:30 -81.066431 0.3575 BFGS: 12 16:18:31 -81.116581 0.4195 BFGS: 13 16:18:31 -81.177646 0.3386 BFGS: 14 16:18:31 -81.238840 0.3311 BFGS: 15 16:18:31 -81.275545 0.3675 BFGS: 16 16:18:31 -81.309996 0.3206 BFGS: 17 16:18:31 -81.355584 0.3321 BFGS: 18 16:18:31 -81.413233 0.3558 BFGS: 19 16:18:31 -81.477620 0.3054 BFGS: 20 16:18:31 -81.534380 0.3302 BFGS: 21 16:18:31 -81.565559 0.3060 BFGS: 22 16:18:31 -81.606558 0.3813 BFGS: 23 16:18:31 -81.665848 0.4281 BFGS: 24 16:18:31 -81.723577 0.3918 BFGS: 25 16:18:31 -81.778590 0.3164 BFGS: 26 16:18:31 -81.826639 0.2153 BFGS: 27 16:18:31 -81.861911 0.1493 BFGS: 28 16:18:31 -81.876592 0.1387 BFGS: 29 16:18:31 -81.883292 0.1307 BFGS: 30 16:18:31 -81.898002 0.1387 BFGS: 31 16:18:31 -81.908248 0.1224 BFGS: 32 16:18:31 -81.919403 0.1084 BFGS: 33 16:18:31 -81.924990 0.1034 BFGS: 34 16:18:31 -81.928826 0.0985 BFGS: 35 16:18:31 -81.934278 0.1329 BFGS: 36 16:18:31 -81.944515 0.1526 BFGS: 37 16:18:31 -81.957886 0.1267 BFGS: 38 16:18:31 -81.968073 0.1163 BFGS: 39 16:18:31 -81.972854 0.0901 BFGS: 40 16:18:31 -81.975176 0.0789 BFGS: 41 16:18:31 -81.977911 0.0607 BFGS: 42 16:18:31 -81.981575 0.0568 BFGS: 43 16:18:31 -81.984260 0.0490 BFGS: 44 16:18:31 -81.985409 0.0476 BFGS: 45 16:18:31 -81.986117 0.0437 BFGS: 46 16:18:31 -81.987348 0.0461 BFGS: 47 16:18:31 -81.989781 0.0505 BFGS: 48 16:18:31 -81.993106 0.0553 BFGS: 49 16:18:31 -81.995469 0.0351 BFGS: 50 16:18:31 -81.996260 0.0307 BFGS: 51 16:18:31 -81.996501 0.0279 BFGS: 52 16:18:31 -81.996744 0.0228 BFGS: 53 16:18:31 -81.997113 0.0220 BFGS: 54 16:18:31 -81.997485 0.0302 BFGS: 55 16:18:31 -81.997789 0.0324 BFGS: 56 16:18:31 -81.998074 0.0303 BFGS: 57 16:18:32 -81.998507 0.0292 BFGS: 58 16:18:32 -81.999195 0.0297 BFGS: 59 16:18:32 -82.000005 0.0368 BFGS: 60 16:18:32 -82.000563 0.0359 BFGS: 61 16:18:32 -82.000812 0.0275 BFGS: 62 16:18:32 -82.000962 0.0183 BFGS: 63 16:18:32 -82.001116 0.0134 BFGS: 64 16:18:32 -82.001248 0.0070 BFGS: 65 16:18:32 -82.001315 0.0075 BFGS: 66 16:18:32 -82.001339 0.0069 BFGS: 67 16:18:32 -82.001355 0.0061 BFGS: 68 16:18:32 -82.001379 0.0054 BFGS: 69 16:18:32 -82.001412 0.0058 BFGS: 70 16:18:32 -82.001442 0.0053 BFGS: 71 16:18:32 -82.001456 0.0052 BFGS: 72 16:18:32 -82.001460 0.0051 BFGS: 73 16:18:32 -82.001461 0.0051 BFGS: 74 16:18:32 -82.001464 0.0050 BFGS: 75 16:18:32 -82.001470 0.0048 BFGS: 76 16:18:32 -82.001483 0.0044 BFGS: 77 16:18:32 -82.001501 0.0039 BFGS: 78 16:18:32 -82.001517 0.0034 BFGS: 79 16:18:32 -82.001523 0.0033 BFGS: 80 16:18:32 -82.001526 0.0033 BFGS: 81 16:18:32 -82.001528 0.0033 BFGS: 82 16:18:32 -82.001535 0.0032 BFGS: 83 16:18:32 -82.001548 0.0033 BFGS: 84 16:18:33 -82.001567 0.0036 BFGS: 85 16:18:33 -82.001582 0.0042 BFGS: 86 16:18:33 -82.001588 0.0036 BFGS: 87 16:18:33 -82.001590 0.0030 BFGS: 88 16:18:33 -82.001592 0.0024 BFGS: 89 16:18:33 -82.001595 0.0018 BFGS: 90 16:18:33 -82.001600 0.0018 BFGS: 91 16:18:33 -82.001604 0.0016 BFGS: 92 16:18:33 -82.001606 0.0015 BFGS: 93 16:18:33 -82.001606 0.0014 BFGS: 94 16:18:33 -82.001606 0.0014 BFGS: 95 16:18:33 -82.001606 0.0013 BFGS: 96 16:18:33 -82.001607 0.0012 BFGS: 97 16:18:33 -82.001608 0.0010 BFGS: 98 16:18:33 -82.001610 0.0012 BFGS: 99 16:18:33 -82.001612 0.0008 BFGS: 100 16:18:33 -82.001612 0.0003 BFGS: 101 16:18:33 -82.001612 0.0002 BFGS: 102 16:18:33 -82.001612 0.0002 BFGS: 103 16:18:34 -82.001612 0.0002 BFGS: 104 16:18:34 -82.001612 0.0002 BFGS: 105 16:18:34 -82.001612 0.0002 BFGS: 106 16:18:34 -82.001612 0.0001 BFGS: 107 16:18:34 -82.001612 0.0002 BFGS: 108 16:18:34 -82.001612 0.0001 BFGS: 109 16:18:34 -82.001612 0.0001 BFGS: 110 16:18:34 -82.001612 0.0000 BFGS: 111 16:18:34 -82.001612 0.0000 BFGS: 112 16:18:34 -82.001612 0.0000 BFGS: 113 16:18:34 -82.001612 0.0000 BFGS: 114 16:18:34 -82.001612 0.0000 BFGS: 115 16:18:34 -82.001612 0.0000 BFGS: 116 16:18:34 -82.001612 0.0000 BFGS: 117 16:18:34 -82.001612 0.0000 BFGS: 118 16:18:34 -82.001612 0.0000 BFGS: 119 16:18:34 -82.001612 0.0000 BFGS: 120 16:18:34 -82.001612 0.0000 Minimization converged after 120 steps. Maximum force component: 1.0752337540297088e-10 eV/Angstrom Maximum stress component: 3.5965026351721356e-11 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', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [8.36577063e-01 5.02060591e-01 1.97762288e-35] [1.63422937e-01 4.97939409e-01 7.67303937e-35] [6.63422937e-01 2.06059088e-03 0.00000000e+00] [3.36577063e-01 9.97939409e-01 0.00000000e+00] [9.08599652e-01 3.34308826e-01 6.91172885e-36] [9.14003478e-02 6.65691174e-01 1.50603097e-35] [5.91400348e-01 8.34308826e-01 0.00000000e+00] [4.08599652e-01 1.65691174e-01 0.00000000e+00] [7.32641391e-01 1.66921910e-01 3.47277669e-36] [2.67358609e-01 8.33078090e-01 0.00000000e+00] [7.67358609e-01 6.66921910e-01 1.00886589e-35] [2.32641391e-01 3.33078090e-01 0.00000000e+00] [7.42786325e-01 3.99080957e-01 5.00000000e-01] [2.57213675e-01 6.00919043e-01 5.00000000e-01] [7.57213675e-01 8.99080957e-01 5.00000000e-01] [2.42786325e-01 1.00919043e-01 5.00000000e-01] [4.79128177e-01 2.51864169e-01 5.00000000e-01] [5.20871823e-01 7.48135831e-01 5.00000000e-01] [2.08718231e-02 7.51864169e-01 5.00000000e-01] [9.79128177e-01 2.48135831e-01 5.00000000e-01] [8.98466994e-01 7.51680559e-02 5.00000000e-01] [1.01533006e-01 9.24831944e-01 5.00000000e-01] [6.01533006e-01 5.75168056e-01 5.00000000e-01] [3.98466994e-01 4.24831944e-01 5.00000000e-01] [5.83659645e-01 3.34108928e-01 0.00000000e+00] [4.16340355e-01 6.65891072e-01 0.00000000e+00] [9.16340355e-01 8.34108928e-01 4.33948571e-37] [8.36596448e-02 1.65891072e-01 7.56130351e-36] [5.72082996e-01 7.93570556e-02 5.00000000e-01] [4.27917004e-01 9.20642944e-01 5.00000000e-01] [9.27917004e-01 5.79357056e-01 5.00000000e-01] [7.20829957e-02 4.20642944e-01 5.00000000e-01]] cellpar = Cell([[7.99332672134077, 3.9041462172684434e-36, 0.0], [4.794395742866922e-36, 15.102888149735081, 0.0], [0.0, 0.0, 4.4271844250906955]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.07523375e-10 -2.77641437e-11 0.00000000e+00] [ 1.07523375e-10 2.77641437e-11 0.00000000e+00] [ 1.07523375e-10 -2.77641437e-11 0.00000000e+00] [-1.07523375e-10 2.77641437e-11 0.00000000e+00] [-4.62265455e-11 -9.63766653e-12 0.00000000e+00] [ 4.62265455e-11 9.63766653e-12 0.00000000e+00] [ 4.62265455e-11 -9.63766653e-12 0.00000000e+00] [-4.62265455e-11 9.63766653e-12 0.00000000e+00] [-1.72813337e-11 -6.44597738e-12 0.00000000e+00] [ 1.72813337e-11 6.44597738e-12 0.00000000e+00] [ 1.72813337e-11 -6.44597738e-12 0.00000000e+00] [-1.72813337e-11 6.44597738e-12 0.00000000e+00] [ 9.14439889e-12 -1.50824647e-11 0.00000000e+00] [-9.14439889e-12 1.50824647e-11 0.00000000e+00] [-9.14439889e-12 -1.50824647e-11 0.00000000e+00] [ 9.14439889e-12 1.50824647e-11 0.00000000e+00] [ 3.04161376e-11 4.06418979e-11 0.00000000e+00] [-3.04161376e-11 -4.06418979e-11 0.00000000e+00] [-3.04161376e-11 4.06418979e-11 0.00000000e+00] [ 3.04161376e-11 -4.06418979e-11 0.00000000e+00] [ 1.62347930e-11 -7.67853969e-12 0.00000000e+00] [-1.62347930e-11 7.67853969e-12 0.00000000e+00] [-1.62347930e-11 -7.67853969e-12 0.00000000e+00] [ 1.62347930e-11 7.67853969e-12 0.00000000e+00] [ 2.89606082e-11 2.05921287e-11 0.00000000e+00] [-2.89606082e-11 -2.05921287e-11 0.00000000e+00] [-2.89606082e-11 2.05921287e-11 0.00000000e+00] [ 2.89606082e-11 -2.05921287e-11 0.00000000e+00] [-3.81972681e-11 2.96554794e-12 0.00000000e+00] [ 3.81972681e-11 -2.96554794e-12 0.00000000e+00] [ 3.81972681e-11 2.96554794e-12 0.00000000e+00] [-3.81972681e-11 -2.96554794e-12 0.00000000e+00]] stress = [-3.59650264e-11 -6.37468036e-12 -5.88653693e-12 0.00000000e+00 0.00000000e+00 4.19273605e-48] energy per atom = -2.411812124760031 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0