element(s): ['Cs', 'F', 'Li'] AFLOW prototype label: A3B4C_mC32_12_3i_g3i_i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.8739', '0.4450515', '0.65208773', '103.7823', '0.76770464', '0.57385891', '0.73067573', '0.86625988', '0.59734542', '0.31074093', '0.85496382', '0.79450923', '0.89245886', '0.64237984', '0.44699216', '0.088552829', '0.74534866', '0.91903815', '0.042463224'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cs', 'Cs', 'Cs', 'F', 'F', 'F', 'F', 'Li'] representative atom coordinates = [[0.42614109 0. 0.26932427] [0.13374012 0. 0.40265458] [0.68925907 0. 0.14503618] [0. 0.76770464 0. ] [0.20549077 0. 0.10754114] [0.35762016 0. 0.55300784] [0.91144717 0. 0.25465134] [0.08096185 0. 0.95753678]] spacegroup = 12 cell = [[13.8739, 0, 0], [0, 6.1746, 0], [-2.1552979336392, 0, 8.7865180712982]] ========================================= Step Time Energy fmax BFGS: 0 18:06:46 -109.757733 5.950510 BFGS: 1 18:06:46 -111.480568 2.933378 BFGS: 2 18:06:47 -112.753833 1.938936 BFGS: 3 18:06:49 -113.353203 1.931742 BFGS: 4 18:06:50 -113.629358 1.877952 BFGS: 5 18:06:51 -113.782186 1.802775 BFGS: 6 18:06:52 -113.889481 1.716932 BFGS: 7 18:06:54 -113.982358 1.621549 BFGS: 8 18:06:56 -114.070293 1.518946 BFGS: 9 18:06:57 -114.154845 1.411078 BFGS: 10 18:06:58 -114.235187 1.296603 BFGS: 11 18:06:59 -114.310454 1.176706 BFGS: 12 18:07:00 -114.379786 1.051661 BFGS: 13 18:07:01 -114.442631 0.921717 BFGS: 14 18:07:02 -114.498547 0.787700 BFGS: 15 18:07:03 -114.547229 0.649396 BFGS: 16 18:07:04 -114.588290 0.506929 BFGS: 17 18:07:05 -114.621440 0.359792 BFGS: 18 18:07:06 -114.646200 0.208448 BFGS: 19 18:07:07 -114.662459 0.175887 BFGS: 20 18:07:08 -114.668586 0.186404 BFGS: 21 18:07:09 -114.671622 0.177447 BFGS: 22 18:07:10 -114.675379 0.142419 BFGS: 23 18:07:11 -114.676712 0.121379 BFGS: 24 18:07:12 -114.678918 0.083364 BFGS: 25 18:07:13 -114.681002 0.059870 BFGS: 26 18:07:14 -114.682589 0.044034 BFGS: 27 18:07:14 -114.683082 0.026183 BFGS: 28 18:07:15 -114.683229 0.023760 BFGS: 29 18:07:16 -114.683386 0.025473 BFGS: 30 18:07:17 -114.683593 0.024573 BFGS: 31 18:07:17 -114.683798 0.026413 BFGS: 32 18:07:18 -114.683924 0.031553 BFGS: 33 18:07:19 -114.683997 0.033515 BFGS: 34 18:07:20 -114.684068 0.032311 BFGS: 35 18:07:21 -114.684161 0.027447 BFGS: 36 18:07:22 -114.684274 0.019116 BFGS: 37 18:07:23 -114.684385 0.016619 BFGS: 38 18:07:24 -114.684469 0.015827 BFGS: 39 18:07:25 -114.684517 0.017475 BFGS: 40 18:07:26 -114.684545 0.017051 BFGS: 41 18:07:28 -114.684570 0.015858 BFGS: 42 18:07:28 -114.684603 0.014387 BFGS: 43 18:07:29 -114.684648 0.012875 BFGS: 44 18:07:30 -114.684699 0.012919 BFGS: 45 18:07:31 -114.684741 0.011747 BFGS: 46 18:07:32 -114.684771 0.010105 BFGS: 47 18:07:33 -114.684795 0.008641 BFGS: 48 18:07:33 -114.684814 0.007473 BFGS: 49 18:07:34 -114.684828 0.005494 BFGS: 50 18:07:35 -114.684836 0.004357 BFGS: 51 18:07:36 -114.684841 0.003479 BFGS: 52 18:07:36 -114.684845 0.002247 BFGS: 53 18:07:37 -114.684847 0.001781 BFGS: 54 18:07:38 -114.684848 0.001108 BFGS: 55 18:07:39 -114.684848 0.000873 BFGS: 56 18:07:40 -114.684848 0.000657 BFGS: 57 18:07:41 -114.684848 0.000513 BFGS: 58 18:07:42 -114.684849 0.000448 BFGS: 59 18:07:44 -114.684849 0.000307 BFGS: 60 18:07:45 -114.684849 0.000115 BFGS: 61 18:07:46 -114.684849 0.000038 BFGS: 62 18:07:48 -114.684849 0.000012 BFGS: 63 18:07:49 -114.684849 0.000004 BFGS: 64 18:07:51 -114.684849 0.000002 BFGS: 65 18:07:52 -114.684849 0.000001 BFGS: 66 18:07:54 -114.684849 0.000001 BFGS: 67 18:07:55 -114.684849 0.000001 BFGS: 68 18:07:56 -114.684849 0.000000 BFGS: 69 18:07:57 -114.684849 0.000000 BFGS: 70 18:07:58 -114.684849 0.000000 BFGS: 71 18:08:00 -114.684849 0.000000 BFGS: 72 18:08:00 -114.684849 0.000000 BFGS: 73 18:08:02 -114.684849 0.000000 BFGS: 74 18:08:04 -114.684849 0.000000 BFGS: 75 18:08:05 -114.684849 0.000000 BFGS: 76 18:08:06 -114.684849 0.000000 BFGS: 77 18:08:07 -114.684849 0.000000 BFGS: 78 18:08:08 -114.684849 0.000000 BFGS: 79 18:08:09 -114.684849 0.000000 BFGS: 80 18:08:09 -114.684849 0.000000 BFGS: 81 18:08:10 -114.684849 0.000000 BFGS: 82 18:08:11 -114.684849 0.000000 Minimization converged after 82 steps. Maximum force component: 7.0704093233388145e-09 eV/Angstrom Maximum stress component: 1.312308750656892e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'Li', 'Li', 'Li', 'Li'] basis = [[4.33399923e-01 2.57037553e-34 2.65469376e-01] [5.66600077e-01 6.42593884e-34 7.34530624e-01] [9.33399923e-01 5.00000000e-01 2.65469376e-01] [6.66000769e-02 5.00000000e-01 7.34530624e-01] [1.34098419e-01 1.41370654e-33 4.13908466e-01] [8.65901581e-01 0.00000000e+00 5.86091534e-01] [6.34098419e-01 5.00000000e-01 4.13908466e-01] [3.65901581e-01 5.00000000e-01 5.86091534e-01] [6.92090494e-01 0.00000000e+00 1.47737215e-01] [3.07909506e-01 2.57037553e-34 8.52262785e-01] [1.92090494e-01 5.00000000e-01 1.47737215e-01] [8.07909506e-01 5.00000000e-01 8.52262785e-01] [5.50659339e-35 7.43216518e-01 3.52119316e-34] [5.00000000e-01 2.43216518e-01 0.00000000e+00] [0.00000000e+00 2.56783482e-01 0.00000000e+00] [5.00000000e-01 7.56783482e-01 0.00000000e+00] [2.12171435e-01 2.89167248e-34 1.22824549e-01] [7.87828565e-01 7.71112660e-34 8.77175451e-01] [7.12171435e-01 5.00000000e-01 1.22824549e-01] [2.87828565e-01 5.00000000e-01 8.77175451e-01] [3.55769129e-01 1.41370654e-33 5.48179367e-01] [6.44230871e-01 3.85556330e-34 4.51820633e-01] [8.55769129e-01 5.00000000e-01 5.48179367e-01] [1.44230871e-01 5.00000000e-01 4.51820633e-01] [9.13915462e-01 4.49815719e-34 2.70877824e-01] [8.60845383e-02 1.15666899e-33 7.29122176e-01] [4.13915462e-01 5.00000000e-01 2.70877824e-01] [5.86084538e-01 5.00000000e-01 7.29122176e-01] [8.57536740e-02 3.08445064e-33 9.55555544e-01] [9.14246326e-01 3.21296942e-35 4.44444557e-02] [5.85753674e-01 5.00000000e-01 9.55555544e-01] [4.14246326e-01 5.00000000e-01 4.44444557e-02]] cellpar = Cell([[13.771398436298705, 4.146361495006836e-20, 0.07188663224274183], [3.7978866133254614e-20, 5.994236774109204, 6.019721741692021e-18], [-2.093842566085885, 8.536052993028476e-18, 8.740330792725201]]) forces = [[-4.31723560e-09 3.43244774e-27 3.50716876e-09] [ 4.31723560e-09 -3.43244774e-27 -3.50716876e-09] [-4.31723560e-09 3.43244774e-27 3.50716876e-09] [ 4.31723560e-09 -3.43244774e-27 -3.50716876e-09] [ 7.07040932e-09 -2.97942423e-27 -3.03718710e-09] [-7.07040932e-09 2.97942423e-27 3.03718710e-09] [ 7.07040932e-09 -2.97942423e-27 -3.03718710e-09] [-7.07040932e-09 2.97942423e-27 3.03718710e-09] [-2.05564882e-09 -5.29436867e-28 -5.46774117e-10] [ 2.05564882e-09 5.29436867e-28 5.46774117e-10] [-2.05564882e-09 -5.29436867e-28 -5.46774117e-10] [ 2.05564882e-09 5.29436867e-28 5.46774117e-10] [ 1.31269440e-29 2.07387344e-09 2.08274454e-27] [ 1.31398483e-29 2.07387344e-09 2.08269067e-27] [-1.31333961e-29 -2.07387344e-09 -2.08271761e-27] [-1.31398483e-29 -2.07387344e-09 -2.08269067e-27] [ 1.99081418e-09 2.34364123e-27 2.40520641e-09] [-1.99081418e-09 -2.34364123e-27 -2.40520641e-09] [ 1.99081418e-09 2.34364123e-27 2.40520641e-09] [-1.99081418e-09 -2.34364123e-27 -2.40520641e-09] [ 1.63288016e-09 2.73129948e-27 2.80158047e-09] [-1.63288016e-09 -2.73129948e-27 -2.80158047e-09] [ 1.63288016e-09 2.73129948e-27 2.80158047e-09] [-1.63288016e-09 -2.73129948e-27 -2.80158047e-09] [ 4.68309709e-09 5.28826557e-28 5.51759837e-10] [-4.68309709e-09 -5.28826557e-28 -5.51759837e-10] [ 4.68309709e-09 5.28826557e-28 5.51759837e-10] [-4.68309709e-09 -5.28826557e-28 -5.51759837e-10] [ 4.52385249e-09 1.42555120e-27 1.47007382e-09] [-4.52385249e-09 -1.42555120e-27 -1.47007382e-09] [ 4.52385249e-09 1.42555120e-27 1.47007382e-09] [-4.52385249e-09 -1.42555120e-27 -1.47007382e-09]] stress = [ 8.72012679e-11 1.19173542e-10 1.31230875e-10 1.16966448e-31 -1.02285063e-11 -4.13897753e-31] energy per atom = -3.5839015207760987 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0