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 14:26:46 26.807373 10.2383 BFGS: 1 14:26:46 25.300006 9.8514 BFGS: 2 14:26:46 23.854351 9.4275 BFGS: 3 14:26:46 22.470732 9.0240 BFGS: 4 14:26:46 21.146228 8.6391 BFGS: 5 14:26:46 19.878150 8.2714 BFGS: 6 14:26:46 18.664030 7.9194 BFGS: 7 14:26:46 17.501605 7.5819 BFGS: 8 14:26:46 16.388802 7.2576 BFGS: 9 14:26:46 15.323720 6.9454 BFGS: 10 14:26:46 14.304611 6.6445 BFGS: 11 14:26:46 13.329859 6.3539 BFGS: 12 14:26:46 12.397964 6.0730 BFGS: 13 14:26:47 11.507516 5.8012 BFGS: 14 14:26:47 10.657183 5.5380 BFGS: 15 14:26:47 9.845690 5.2833 BFGS: 16 14:26:47 9.071802 5.0366 BFGS: 17 14:26:47 8.334311 4.7979 BFGS: 18 14:26:47 7.632026 4.5672 BFGS: 19 14:26:47 6.963758 4.3444 BFGS: 20 14:26:47 6.328314 4.1295 BFGS: 21 14:26:47 5.724494 3.9227 BFGS: 22 14:26:47 5.151083 3.7241 BFGS: 23 14:26:47 4.606850 3.5337 BFGS: 24 14:26:47 4.090551 3.3517 BFGS: 25 14:26:47 3.599194 3.1908 BFGS: 26 14:26:47 3.133270 3.0230 BFGS: 27 14:26:48 2.691846 2.8641 BFGS: 28 14:26:48 2.273581 2.7142 BFGS: 29 14:26:48 1.875060 2.6000 BFGS: 30 14:26:48 1.495531 2.4620 BFGS: 31 14:26:48 1.136000 2.3333 BFGS: 32 14:26:48 0.795089 2.2136 BFGS: 33 14:26:48 0.471476 2.1027 BFGS: 34 14:26:48 0.162217 2.0121 BFGS: 35 14:26:48 -0.132184 1.9146 BFGS: 36 14:26:48 -0.412560 1.8250 BFGS: 37 14:26:48 -0.680043 1.7426 BFGS: 38 14:26:48 -0.935688 1.6671 BFGS: 39 14:26:48 -1.180477 1.5978 BFGS: 40 14:26:48 -1.415312 1.5343 BFGS: 41 14:26:48 -1.641022 1.4760 BFGS: 42 14:26:49 -1.858359 1.4226 BFGS: 43 14:26:49 -2.068006 1.3734 BFGS: 44 14:26:49 -2.270573 1.3281 BFGS: 45 14:26:49 -2.466601 1.2862 BFGS: 46 14:26:49 -2.656567 1.2472 BFGS: 47 14:26:49 -2.840887 1.2108 BFGS: 48 14:26:49 -3.019916 1.1766 BFGS: 49 14:26:49 -3.193959 1.1442 BFGS: 50 14:26:49 -3.363266 1.1134 BFGS: 51 14:26:49 -3.528043 1.0838 BFGS: 52 14:26:49 -3.688455 1.0552 BFGS: 53 14:26:49 -3.844628 1.0272 BFGS: 54 14:26:49 -3.996654 0.9998 BFGS: 55 14:26:49 -4.144599 0.9728 BFGS: 56 14:26:50 -4.288556 0.9578 BFGS: 57 14:26:50 -4.430217 0.9298 BFGS: 58 14:26:50 -4.567524 0.9010 BFGS: 59 14:26:50 -4.700517 0.8723 BFGS: 60 14:26:50 -4.829213 0.8437 BFGS: 61 14:26:50 -4.953614 0.8150 BFGS: 62 14:26:50 -5.073711 0.7863 BFGS: 63 14:26:50 -5.189492 0.7574 BFGS: 64 14:26:50 -5.300936 0.7285 BFGS: 65 14:26:50 -5.408022 0.6993 BFGS: 66 14:26:50 -5.510728 0.6701 BFGS: 67 14:26:50 -5.609035 0.6407 BFGS: 68 14:26:50 -5.702923 0.6112 BFGS: 69 14:26:50 -5.792378 0.5816 BFGS: 70 14:26:51 -5.877392 0.5519 BFGS: 71 14:26:51 -5.958405 0.5462 BFGS: 72 14:26:51 -6.037816 0.5127 BFGS: 73 14:26:51 -6.112235 0.4797 BFGS: 74 14:26:51 -6.181747 0.4472 BFGS: 75 14:26:51 -6.246436 0.4154 BFGS: 76 14:26:51 -6.306388 0.3841 BFGS: 77 14:26:51 -6.361683 0.3533 BFGS: 78 14:26:51 -6.412401 0.3230 BFGS: 79 14:26:51 -6.458622 0.2933 BFGS: 80 14:26:51 -6.501119 0.2751 BFGS: 81 14:26:51 -6.540093 0.2447 BFGS: 82 14:26:51 -6.574551 0.2149 BFGS: 83 14:26:51 -6.604602 0.1859 BFGS: 84 14:26:51 -6.630349 0.1575 BFGS: 85 14:26:52 -6.651893 0.1298 BFGS: 86 14:26:52 -6.669330 0.1028 BFGS: 87 14:26:52 -6.682753 0.0763 BFGS: 88 14:26:52 -6.692251 0.0504 BFGS: 89 14:26:52 -6.697911 0.0251 BFGS: 90 14:26:52 -6.700149 0.0040 BFGS: 91 14:26:52 -6.700195 0.0007 BFGS: 92 14:26:52 -6.700196 0.0000 BFGS: 93 14:26:52 -6.700196 0.0000 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