element(s): ['F'] AFLOW prototype label: A_cP8_223_ac Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.4518'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['F', 'F'] representative atom coordinates = [[0. 0. 0. ] [0.25 0. 0.5 ]] spacegroup = 223 cell = [[4.4518, 0, 0], [0, 4.4518, 0], [0, 0, 4.4518]] ========================================= Step Time Energy fmax BFGS: 0 15:19:51 26.807373 10.238292 BFGS: 1 15:19:51 25.300006 9.851368 BFGS: 2 15:19:52 23.854351 9.427537 BFGS: 3 15:19:52 22.470732 9.023965 BFGS: 4 15:19:52 21.146228 8.639077 BFGS: 5 15:19:52 19.878150 8.271367 BFGS: 6 15:19:52 18.664030 7.919411 BFGS: 7 15:19:52 17.501605 7.581888 BFGS: 8 15:19:52 16.388802 7.257593 BFGS: 9 15:19:52 15.323720 6.945440 BFGS: 10 15:19:52 14.304611 6.644476 BFGS: 11 15:19:52 13.329859 6.353879 BFGS: 12 15:19:52 12.397964 6.072959 BFGS: 13 15:19:52 11.507516 5.801156 BFGS: 14 15:19:52 10.657183 5.538029 BFGS: 15 15:19:52 9.845690 5.283251 BFGS: 16 15:19:53 9.071802 5.036597 BFGS: 17 15:19:53 8.334311 4.797930 BFGS: 18 15:19:53 7.632026 4.567191 BFGS: 19 15:19:53 6.963758 4.344377 BFGS: 20 15:19:53 6.328314 4.129536 BFGS: 21 15:19:53 5.724494 3.922747 BFGS: 22 15:19:53 5.151083 3.724106 BFGS: 23 15:19:53 4.606850 3.533715 BFGS: 24 15:19:53 4.090551 3.351682 BFGS: 25 15:19:53 3.599194 3.190818 BFGS: 26 15:19:53 3.133270 3.022998 BFGS: 27 15:19:53 2.691846 2.864149 BFGS: 28 15:19:53 2.273581 2.714194 BFGS: 29 15:19:53 1.875060 2.600000 BFGS: 30 15:19:54 1.495531 2.461974 BFGS: 31 15:19:54 1.136000 2.333303 BFGS: 32 15:19:54 0.795089 2.213638 BFGS: 33 15:19:54 0.471476 2.102684 BFGS: 34 15:19:54 0.162217 2.012060 BFGS: 35 15:19:54 -0.132184 1.914623 BFGS: 36 15:19:54 -0.412560 1.824980 BFGS: 37 15:19:54 -0.680043 1.742631 BFGS: 38 15:19:54 -0.935688 1.667068 BFGS: 39 15:19:54 -1.180477 1.597783 BFGS: 40 15:19:54 -1.415312 1.534270 BFGS: 41 15:19:54 -1.641022 1.476028 BFGS: 42 15:19:54 -1.858359 1.422566 BFGS: 43 15:19:54 -2.068006 1.373405 BFGS: 44 15:19:54 -2.270573 1.328082 BFGS: 45 15:19:55 -2.466601 1.286152 BFGS: 46 15:19:55 -2.656567 1.247191 BFGS: 47 15:19:55 -2.840887 1.210799 BFGS: 48 15:19:55 -3.019916 1.176600 BFGS: 49 15:19:55 -3.193959 1.144244 BFGS: 50 15:19:55 -3.363266 1.113410 BFGS: 51 15:19:55 -3.528043 1.083804 BFGS: 52 15:19:55 -3.688455 1.055161 BFGS: 53 15:19:55 -3.844628 1.027245 BFGS: 54 15:19:55 -3.996654 0.999847 BFGS: 55 15:19:55 -4.144599 0.972786 BFGS: 56 15:19:55 -4.288556 0.957833 BFGS: 57 15:19:55 -4.430217 0.929816 BFGS: 58 15:19:55 -4.567524 0.900976 BFGS: 59 15:19:56 -4.700517 0.872289 BFGS: 60 15:19:56 -4.829213 0.843658 BFGS: 61 15:19:56 -4.953614 0.815007 BFGS: 62 15:19:56 -5.073711 0.786280 BFGS: 63 15:19:56 -5.189492 0.757438 BFGS: 64 15:19:56 -5.300936 0.728458 BFGS: 65 15:19:56 -5.408022 0.699333 BFGS: 66 15:19:56 -5.510728 0.670064 BFGS: 67 15:19:56 -5.609035 0.640666 BFGS: 68 15:19:56 -5.702923 0.611160 BFGS: 69 15:19:56 -5.792378 0.581572 BFGS: 70 15:19:56 -5.877392 0.551935 BFGS: 71 15:19:56 -5.958405 0.546234 BFGS: 72 15:19:56 -6.037816 0.512677 BFGS: 73 15:19:56 -6.112235 0.479671 BFGS: 74 15:19:57 -6.181747 0.447244 BFGS: 75 15:19:57 -6.246436 0.415379 BFGS: 76 15:19:57 -6.306388 0.384065 BFGS: 77 15:19:57 -6.361683 0.353289 BFGS: 78 15:19:57 -6.412401 0.323043 BFGS: 79 15:19:57 -6.458622 0.293320 BFGS: 80 15:19:57 -6.501119 0.275130 BFGS: 81 15:19:57 -6.540093 0.244651 BFGS: 82 15:19:57 -6.574551 0.214911 BFGS: 83 15:19:57 -6.604602 0.185879 BFGS: 84 15:19:57 -6.630349 0.157528 BFGS: 85 15:19:57 -6.651893 0.129832 BFGS: 86 15:19:57 -6.669330 0.102765 BFGS: 87 15:19:57 -6.682753 0.076306 BFGS: 88 15:19:58 -6.692251 0.050434 BFGS: 89 15:19:58 -6.697911 0.025128 BFGS: 90 15:19:58 -6.700149 0.003960 BFGS: 91 15:19:58 -6.700195 0.000685 BFGS: 92 15:19:58 -6.700196 0.000001 BFGS: 93 15:19:58 -6.700196 0.000000 Minimization converged after 93 steps. Maximum force component: 2.85968098890407e-32 eV/Angstrom Maximum stress component: 1.6164194171879785e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['F', 'F', 'F', 'F', 'F', 'F', 'F', 'F'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 2.90543659e-34] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[6.960146538327361, 1.6050479047083187e-32, 1.357452907043503e-32], [2.2717580585113087e-32, 6.960146538327361, 1.0491872732090546e-18], [-1.3623038248334273e-32, 1.049187273209062e-18, 6.960146538327361]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-7.14920247e-33 -1.64864524e-65 -1.39432491e-65] [ 1.42984049e-32 3.29729048e-65 2.78864982e-65] [ 9.33385999e-65 2.85968099e-32 4.31074387e-51] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.19792277e-65 3.23305790e-51 2.14476074e-32] [ 2.79861518e-65 -2.15537193e-51 -1.42984049e-32]] stress = [-1.61641942e-11 -1.61641942e-11 -1.61641942e-11 1.04328467e-31 -1.06016253e-35 2.73708832e-54] energy per atom = -0.8375244965791984 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0