element(s): ['Cl', 'Na', 'O'] AFLOW prototype label: ABC4_cF24_216_a_b_e Parameter names: ['a', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.4021', '0.11403545'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'Na', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.11403545 0.11403545 0.11403545]] spacegroup = 216 cell = [[7.4021, 0, 0], [0, 7.4021, 0], [0, 0, 7.4021]] ========================================= Step Time Energy fmax BFGS: 0 19:55:25 -7.738274 117.453257 BFGS: 1 19:55:25 -78.664799 62.361185 BFGS: 2 19:55:25 -114.423424 32.032804 BFGS: 3 19:55:25 -126.488988 20.986464 BFGS: 4 19:55:26 -131.833677 16.052437 BFGS: 5 19:55:26 -135.126243 13.150628 BFGS: 6 19:55:27 -137.521950 11.204749 BFGS: 7 19:55:27 -139.451109 9.792446 BFGS: 8 19:55:27 -141.111060 8.711145 BFGS: 9 19:55:27 -142.605054 7.850614 BFGS: 10 19:55:28 -143.992390 7.145315 BFGS: 11 19:55:28 -145.310107 6.553571 BFGS: 12 19:55:29 -146.581807 6.047403 BFGS: 13 19:55:29 -147.823873 5.606779 BFGS: 14 19:55:30 -149.048271 5.216787 BFGS: 15 19:55:30 -150.265287 4.863481 BFGS: 16 19:55:30 -151.475960 5.048782 BFGS: 17 19:55:31 -152.683650 5.277570 BFGS: 18 19:55:31 -153.891856 5.497410 BFGS: 19 19:55:32 -155.103812 5.709479 BFGS: 20 19:55:32 -156.322399 5.914886 BFGS: 21 19:55:32 -157.550156 6.114636 BFGS: 22 19:55:33 -158.789320 6.309626 BFGS: 23 19:55:33 -160.041876 6.500652 BFGS: 24 19:55:33 -161.309604 6.688421 BFGS: 25 19:55:34 -162.594117 6.873562 BFGS: 26 19:55:35 -163.896897 7.056637 BFGS: 27 19:55:35 -165.219325 7.238151 BFGS: 28 19:55:36 -166.562701 7.418561 BFGS: 29 19:55:36 -167.928271 7.598286 BFGS: 30 19:55:37 -169.317238 7.777709 BFGS: 31 19:55:37 -170.730782 7.957186 BFGS: 32 19:55:38 -172.170071 8.137048 BFGS: 33 19:55:38 -173.636273 8.317607 BFGS: 34 19:55:39 -175.130564 8.499160 BFGS: 35 19:55:39 -176.654143 8.681992 BFGS: 36 19:55:39 -178.208239 8.866374 BFGS: 37 19:55:40 -179.794117 9.052574 BFGS: 38 19:55:40 -181.415203 9.257458 BFGS: 39 19:55:41 -183.070829 9.449288 BFGS: 40 19:55:41 -184.762512 9.642685 BFGS: 41 19:55:42 -186.493528 9.859483 BFGS: 42 19:55:42 -188.265419 10.059317 BFGS: 43 19:55:43 -190.078145 10.262514 BFGS: 44 19:55:43 -191.933523 10.469334 BFGS: 45 19:55:44 -193.833503 10.680047 BFGS: 46 19:55:44 -195.780173 10.894927 BFGS: 47 19:55:45 -197.775787 11.114257 BFGS: 48 19:55:45 -199.822776 11.338328 BFGS: 49 19:55:46 -201.923780 11.567443 BFGS: 50 19:55:46 -204.081667 11.801914 BFGS: 51 19:55:46 -206.304130 12.087104 BFGS: 52 19:55:46 -208.592365 12.334060 BFGS: 53 19:55:46 -210.947908 12.587395 BFGS: 54 19:55:47 -213.375871 12.856081 BFGS: 55 19:55:47 -215.880776 13.123549 BFGS: 56 19:55:48 -218.466863 13.398543 BFGS: 57 19:55:48 -221.139790 13.681470 BFGS: 58 19:55:49 -223.905869 13.972745 BFGS: 59 19:55:49 -226.772166 14.272786 BFGS: 60 19:55:50 -229.746608 14.582009 BFGS: 61 19:55:51 -232.838114 14.900810 BFGS: 62 19:55:51 -236.056734 15.229553 BFGS: 63 19:55:51 -239.413810 15.568537 BFGS: 64 19:55:51 -242.922140 15.917962 BFGS: 65 19:55:51 -246.596143 16.277865 BFGS: 66 19:55:51 -250.452005 16.648038 BFGS: 67 19:55:51 -254.507750 17.027901 BFGS: 68 19:55:52 -258.783197 17.416316 BFGS: 69 19:55:52 -263.300177 17.832009 BFGS: 70 19:55:52 -268.082834 18.230796 BFGS: 71 19:55:52 -273.149802 18.628057 BFGS: 72 19:55:52 -278.519206 19.023077 BFGS: 73 19:55:52 -284.200778 19.391306 BFGS: 74 19:55:52 -290.189661 19.747106 BFGS: 75 19:55:52 -296.455598 20.021109 BFGS: 76 19:55:52 -302.919135 20.206240 BFGS: 77 19:55:52 -309.453587 20.287792 BFGS: 78 19:55:52 -315.868568 20.201466 BFGS: 79 19:55:52 -321.956008 19.880229 BFGS: 80 19:55:52 -327.468716 19.303452 BFGS: 81 19:55:52 -332.144830 18.444936 BFGS: 82 19:55:52 -335.783121 17.320637 BFGS: 83 19:55:52 -338.361666 16.022900 BFGS: 84 19:55:53 -340.150308 14.736490 BFGS: 85 19:55:53 -341.635130 13.674711 BFGS: 86 19:55:53 -343.155700 15.143385 BFGS: 87 19:55:53 -344.808068 17.709140 BFGS: 88 19:55:53 -346.586043 19.725706 BFGS: 89 19:55:54 -348.465199 21.358226 BFGS: 90 19:55:54 -350.425907 22.716446 BFGS: 91 19:55:55 -352.446799 23.860987 BFGS: 92 19:55:55 -354.516738 24.834840 BFGS: 93 19:55:55 -356.626221 25.665833 BFGS: 94 19:55:56 -358.767623 26.373072 BFGS: 95 19:55:56 -360.934521 26.969998 BFGS: 96 19:55:56 -363.121236 27.466262 BFGS: 97 19:55:56 -365.323193 27.868886 BFGS: 98 19:55:56 -367.535124 28.188055 BFGS: 99 19:55:56 -369.751992 28.422087 BFGS: 100 19:55:56 -371.968682 28.573722 BFGS: 101 19:55:56 -374.181498 28.641548 BFGS: 102 19:55:56 -376.383227 28.634110 BFGS: 103 19:55:57 -378.569704 28.545753 BFGS: 104 19:55:57 -380.735494 28.375461 BFGS: 105 19:55:57 -382.874928 28.121388 BFGS: 106 19:55:57 -384.982057 27.780827 BFGS: 107 19:55:57 -387.050603 27.350159 BFGS: 108 19:55:57 -389.073898 26.824770 BFGS: 109 19:55:57 -391.046893 26.198930 BFGS: 110 19:55:57 -392.958343 25.471286 BFGS: 111 19:55:57 -394.801768 24.627284 BFGS: 112 19:55:57 -396.568101 23.656578 BFGS: 113 19:55:57 -398.247364 22.546438 BFGS: 114 19:55:57 -399.828472 21.280980 BFGS: 115 19:55:57 -401.298958 19.839931 BFGS: 116 19:55:57 -402.644596 18.196533 BFGS: 117 19:55:57 -403.848828 16.313699 BFGS: 118 19:55:57 -404.893391 14.136096 BFGS: 119 19:55:57 -405.750919 11.583800 BFGS: 120 19:55:57 -406.389690 8.456368 BFGS: 121 19:55:57 -406.754302 4.137012 BFGS: 122 19:55:57 -406.848483 2.866480 BFGS: 123 19:55:57 -407.033058 0.517972 BFGS: 124 19:55:57 -407.046810 0.151919 BFGS: 125 19:55:57 -407.047638 0.037381 BFGS: 126 19:55:58 -407.047652 0.003745 BFGS: 127 19:55:58 -407.047652 0.000058 BFGS: 128 19:55:58 -407.047652 0.000001 BFGS: 129 19:55:58 -407.047652 0.000000 BFGS: 130 19:55:58 -407.047652 0.000000 Minimization converged after 130 steps. Maximum force component: 2.3108909650362204e-10 eV/Angstrom Maximum stress component: 1.3803002515797092e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Na', 'Na', 'Na', 'Na', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[1.74811193e-33 3.93492128e-33 2.05600231e-33] [3.99523434e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.62223071e-33 5.00000000e-01] [5.00000000e-01 5.00000000e-01 3.86574126e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 3.71832765e-33 3.72969468e-33] [3.79882973e-33 5.00000000e-01 2.27802610e-33] [2.24167752e-33 1.55319961e-33 5.00000000e-01] [1.67600026e-01 1.67600026e-01 1.67600026e-01] [8.32399974e-01 8.32399974e-01 1.67600026e-01] [8.32399974e-01 1.67600026e-01 8.32399974e-01] [1.67600026e-01 8.32399974e-01 8.32399974e-01] [1.67600026e-01 6.67600026e-01 6.67600026e-01] [8.32399974e-01 3.32399974e-01 6.67600026e-01] [8.32399974e-01 6.67600026e-01 3.32399974e-01] [1.67600026e-01 3.32399974e-01 3.32399974e-01] [6.67600026e-01 1.67600026e-01 6.67600026e-01] [3.32399974e-01 8.32399974e-01 6.67600026e-01] [3.32399974e-01 1.67600026e-01 3.32399974e-01] [6.67600026e-01 8.32399974e-01 3.32399974e-01] [6.67600026e-01 6.67600026e-01 1.67600026e-01] [3.32399974e-01 3.32399974e-01 1.67600026e-01] [3.32399974e-01 6.67600026e-01 8.32399974e-01] [6.67600026e-01 3.32399974e-01 8.32399974e-01]] cellpar = Cell([[5.579891132956935, 2.3772196991972405e-33, -8.301429293796428e-35], [7.046164311094399e-33, 5.579891132956935, -2.1552229123977767e-18], [1.6245973943805158e-34, -2.1552229123977806e-18, 5.579891132956935]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.66813164e-31 3.66813164e-31 3.66813164e-31] [ 2.13596895e-65 -2.83361850e-49 7.33626328e-31] [ 1.46725266e-30 -5.66723699e-49 1.46725266e-30] [ 1.33498059e-66 -1.77101156e-50 4.58516455e-32] [ 1.18470869e-64 9.17032910e-32 9.17032910e-32] [ 1.15800907e-64 9.17032910e-32 -3.54202312e-50] [-1.33498059e-66 1.77101156e-50 -4.58516455e-32] [-2.31089097e-10 -2.31089097e-10 -2.31089097e-10] [ 2.31089097e-10 2.31089097e-10 -2.31089097e-10] [ 2.31089097e-10 -2.31089097e-10 2.31089097e-10] [-2.31089097e-10 2.31089097e-10 2.31089097e-10] [-2.31089097e-10 -2.31089097e-10 -2.31089097e-10] [ 2.31089097e-10 2.31089097e-10 -2.31089097e-10] [ 2.31089097e-10 -2.31089097e-10 2.31089097e-10] [-2.31089097e-10 2.31089097e-10 2.31089097e-10] [-2.31089097e-10 -2.31089097e-10 -2.31089097e-10] [ 2.31089097e-10 2.31089097e-10 -2.31089097e-10] [ 2.31089097e-10 -2.31089097e-10 2.31089097e-10] [-2.31089097e-10 2.31089097e-10 2.31089097e-10] [-2.31089097e-10 -2.31089097e-10 -2.31089097e-10] [ 2.31089097e-10 2.31089097e-10 -2.31089097e-10] [ 2.31089097e-10 -2.31089097e-10 2.31089097e-10] [-2.31089097e-10 2.31089097e-10 2.31089097e-10]] stress = [-1.38030025e-12 -1.38030025e-12 -1.38030025e-12 1.92538468e-30 -3.16707972e-33 7.98699294e-51] energy per atom = -16.960318850810943 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0