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 13:24:28 -79.228827 1.944229 BFGS: 1 13:24:29 -79.460844 0.909509 BFGS: 2 13:24:29 -79.722732 0.647915 BFGS: 3 13:24:29 -79.944850 0.866606 BFGS: 4 13:24:29 -80.153859 1.117646 BFGS: 5 13:24:30 -80.335679 1.184552 BFGS: 6 13:24:30 -80.498361 1.149816 BFGS: 7 13:24:30 -80.649781 1.038707 BFGS: 8 13:24:31 -80.795649 0.849840 BFGS: 9 13:24:31 -80.937441 0.546906 BFGS: 10 13:24:31 -81.036168 0.323725 BFGS: 11 13:24:32 -81.066431 0.357463 BFGS: 12 13:24:32 -81.116581 0.419494 BFGS: 13 13:24:32 -81.177646 0.338640 BFGS: 14 13:24:32 -81.238840 0.331097 BFGS: 15 13:24:33 -81.275545 0.367546 BFGS: 16 13:24:33 -81.309996 0.320583 BFGS: 17 13:24:33 -81.355584 0.332059 BFGS: 18 13:24:33 -81.413233 0.355815 BFGS: 19 13:24:34 -81.477620 0.305436 BFGS: 20 13:24:34 -81.534380 0.330219 BFGS: 21 13:24:34 -81.565559 0.305975 BFGS: 22 13:24:35 -81.606558 0.381306 BFGS: 23 13:24:35 -81.665848 0.428133 BFGS: 24 13:24:35 -81.723577 0.391781 BFGS: 25 13:24:36 -81.778590 0.316356 BFGS: 26 13:24:36 -81.826639 0.215334 BFGS: 27 13:24:36 -81.861911 0.149294 BFGS: 28 13:24:36 -81.876592 0.138667 BFGS: 29 13:24:37 -81.883292 0.130701 BFGS: 30 13:24:37 -81.898002 0.138677 BFGS: 31 13:24:37 -81.908248 0.122377 BFGS: 32 13:24:38 -81.919403 0.108387 BFGS: 33 13:24:38 -81.924990 0.103395 BFGS: 34 13:24:38 -81.928826 0.098529 BFGS: 35 13:24:38 -81.934278 0.132910 BFGS: 36 13:24:39 -81.944515 0.152557 BFGS: 37 13:24:39 -81.957886 0.126738 BFGS: 38 13:24:39 -81.968073 0.116344 BFGS: 39 13:24:39 -81.972854 0.090080 BFGS: 40 13:24:39 -81.975176 0.078877 BFGS: 41 13:24:40 -81.977911 0.060708 BFGS: 42 13:24:40 -81.981575 0.056785 BFGS: 43 13:24:40 -81.984260 0.049020 BFGS: 44 13:24:40 -81.985409 0.047561 BFGS: 45 13:24:41 -81.986117 0.043737 BFGS: 46 13:24:41 -81.987348 0.046083 BFGS: 47 13:24:41 -81.989781 0.050458 BFGS: 48 13:24:41 -81.993106 0.055343 BFGS: 49 13:24:42 -81.995469 0.035113 BFGS: 50 13:24:42 -81.996260 0.030700 BFGS: 51 13:24:42 -81.996501 0.027903 BFGS: 52 13:24:42 -81.996744 0.022846 BFGS: 53 13:24:43 -81.997113 0.022009 BFGS: 54 13:24:43 -81.997485 0.030212 BFGS: 55 13:24:43 -81.997789 0.032403 BFGS: 56 13:24:43 -81.998074 0.030275 BFGS: 57 13:24:44 -81.998507 0.029225 BFGS: 58 13:24:44 -81.999195 0.029741 BFGS: 59 13:24:44 -82.000005 0.036752 BFGS: 60 13:24:44 -82.000563 0.035873 BFGS: 61 13:24:45 -82.000812 0.027516 BFGS: 62 13:24:45 -82.000962 0.018278 BFGS: 63 13:24:45 -82.001116 0.013416 BFGS: 64 13:24:45 -82.001248 0.006954 BFGS: 65 13:24:46 -82.001315 0.007463 BFGS: 66 13:24:46 -82.001339 0.006924 BFGS: 67 13:24:46 -82.001355 0.006101 BFGS: 68 13:24:46 -82.001379 0.005412 BFGS: 69 13:24:47 -82.001412 0.005819 BFGS: 70 13:24:47 -82.001442 0.005349 BFGS: 71 13:24:47 -82.001456 0.005226 BFGS: 72 13:24:47 -82.001460 0.005144 BFGS: 73 13:24:48 -82.001461 0.005095 BFGS: 74 13:24:48 -82.001464 0.005002 BFGS: 75 13:24:48 -82.001470 0.004811 BFGS: 76 13:24:48 -82.001483 0.004433 BFGS: 77 13:24:49 -82.001501 0.003871 BFGS: 78 13:24:49 -82.001517 0.003399 BFGS: 79 13:24:49 -82.001523 0.003276 BFGS: 80 13:24:49 -82.001526 0.003298 BFGS: 81 13:24:50 -82.001528 0.003294 BFGS: 82 13:24:50 -82.001535 0.003151 BFGS: 83 13:24:50 -82.001548 0.003259 BFGS: 84 13:24:50 -82.001567 0.003634 BFGS: 85 13:24:51 -82.001582 0.004197 BFGS: 86 13:24:51 -82.001588 0.003622 BFGS: 87 13:24:51 -82.001590 0.003026 BFGS: 88 13:24:52 -82.001592 0.002442 BFGS: 89 13:24:52 -82.001595 0.001840 BFGS: 90 13:24:52 -82.001600 0.001798 BFGS: 91 13:24:52 -82.001604 0.001622 BFGS: 92 13:24:53 -82.001606 0.001461 BFGS: 93 13:24:53 -82.001606 0.001404 BFGS: 94 13:24:53 -82.001606 0.001380 BFGS: 95 13:24:54 -82.001606 0.001315 BFGS: 96 13:24:54 -82.001607 0.001177 BFGS: 97 13:24:54 -82.001608 0.001013 BFGS: 98 13:24:55 -82.001610 0.001171 BFGS: 99 13:24:55 -82.001612 0.000762 BFGS: 100 13:24:55 -82.001612 0.000258 BFGS: 101 13:24:55 -82.001612 0.000232 BFGS: 102 13:24:56 -82.001612 0.000218 BFGS: 103 13:24:56 -82.001612 0.000211 BFGS: 104 13:24:56 -82.001612 0.000192 BFGS: 105 13:24:57 -82.001612 0.000162 BFGS: 106 13:24:57 -82.001612 0.000147 BFGS: 107 13:24:57 -82.001612 0.000157 BFGS: 108 13:24:58 -82.001612 0.000120 BFGS: 109 13:24:58 -82.001612 0.000053 BFGS: 110 13:24:58 -82.001612 0.000034 BFGS: 111 13:24:58 -82.001612 0.000033 BFGS: 112 13:24:59 -82.001612 0.000031 BFGS: 113 13:24:59 -82.001612 0.000026 BFGS: 114 13:24:59 -82.001612 0.000023 BFGS: 115 13:25:00 -82.001612 0.000020 BFGS: 116 13:25:00 -82.001612 0.000009 BFGS: 117 13:25:00 -82.001612 0.000001 BFGS: 118 13:25:00 -82.001612 0.000000 BFGS: 119 13:25:01 -82.001612 0.000000 BFGS: 120 13:25:01 -82.001612 0.000000 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