element(s): ['Li'] AFLOW prototype label: A_cI16_220_c Parameter names: ['a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.8469', '0.24794728'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Li'] representative atom coordinates = [[0.24794728 0.24794728 0.24794728]] spacegroup = 220 cell = [[6.8469, 0, 0], [0, 6.8469, 0], [0, 0, 6.8469]] ========================================= Step Time Energy fmax BFGS: 0 15:54:33 -69.575985 7.226086 BFGS: 1 15:54:33 -70.667153 7.322481 BFGS: 2 15:54:33 -71.772767 7.418668 BFGS: 3 15:54:33 -72.892788 7.514520 BFGS: 4 15:54:34 -74.027156 7.609902 BFGS: 5 15:54:34 -75.175789 7.704669 BFGS: 6 15:54:34 -76.338583 7.798664 BFGS: 7 15:54:34 -77.515411 7.891716 BFGS: 8 15:54:34 -78.706118 7.983645 BFGS: 9 15:54:34 -79.910522 8.074255 BFGS: 10 15:54:34 -81.128408 8.163337 BFGS: 11 15:54:34 -82.359533 8.250667 BFGS: 12 15:54:34 -83.603614 8.336001 BFGS: 13 15:54:34 -84.860336 8.419084 BFGS: 14 15:54:34 -86.129338 8.499636 BFGS: 15 15:54:34 -87.410221 8.577362 BFGS: 16 15:54:34 -88.702538 8.651944 BFGS: 17 15:54:34 -90.005793 8.723041 BFGS: 18 15:54:34 -91.319436 8.790290 BFGS: 19 15:54:34 -92.643823 8.866499 BFGS: 20 15:54:34 -93.978370 8.925167 BFGS: 21 15:54:34 -95.321353 8.978743 BFGS: 22 15:54:34 -96.671975 9.026753 BFGS: 23 15:54:34 -98.029363 9.068688 BFGS: 24 15:54:34 -99.392569 9.104006 BFGS: 25 15:54:34 -100.760560 9.132124 BFGS: 26 15:54:34 -102.132212 9.152426 BFGS: 27 15:54:34 -103.506308 9.164248 BFGS: 28 15:54:34 -104.881527 9.166884 BFGS: 29 15:54:34 -106.256441 9.159581 BFGS: 30 15:54:34 -107.629504 9.141534 BFGS: 31 15:54:34 -108.999737 9.118785 BFGS: 32 15:54:34 -110.367670 9.104478 BFGS: 33 15:54:34 -111.731195 9.063561 BFGS: 34 15:54:34 -113.087245 9.001587 BFGS: 35 15:54:34 -114.432536 8.927581 BFGS: 36 15:54:34 -115.765821 8.833643 BFGS: 37 15:54:34 -117.084301 8.732346 BFGS: 38 15:54:34 -118.385124 8.594532 BFGS: 39 15:54:34 -119.663907 8.435894 BFGS: 40 15:54:34 -120.917450 8.254898 BFGS: 41 15:54:34 -122.142320 8.049913 BFGS: 42 15:54:34 -123.334848 7.819201 BFGS: 43 15:54:34 -124.491107 7.560910 BFGS: 44 15:54:34 -125.606903 7.273068 BFGS: 45 15:54:34 -126.677765 6.953580 BFGS: 46 15:54:34 -127.698930 6.600217 BFGS: 47 15:54:34 -128.665341 6.210614 BFGS: 48 15:54:34 -129.571644 5.782264 BFGS: 49 15:54:34 -130.412370 5.319802 BFGS: 50 15:54:34 -131.182735 4.813408 BFGS: 51 15:54:35 -131.876438 4.260131 BFGS: 52 15:54:35 -132.487152 3.649579 BFGS: 53 15:54:35 -133.008581 2.993298 BFGS: 54 15:54:35 -133.434262 2.273385 BFGS: 55 15:54:35 -133.759796 1.494390 BFGS: 56 15:54:35 -133.984473 0.654366 BFGS: 57 15:54:35 -134.119876 0.445347 BFGS: 58 15:54:35 -134.205278 0.888211 BFGS: 59 15:54:35 -134.384150 1.821987 BFGS: 60 15:54:35 -134.568107 2.435188 BFGS: 61 15:54:35 -134.832840 2.150200 BFGS: 62 15:54:35 -135.075887 1.077417 BFGS: 63 15:54:35 -135.162956 0.087806 BFGS: 64 15:54:35 -135.163683 0.003365 BFGS: 65 15:54:35 -135.163690 0.000801 BFGS: 66 15:54:35 -135.163690 0.000001 BFGS: 67 15:54:35 -135.163690 0.000000 Minimization converged after 67 steps. Maximum force component: 1.1505699583770397e-10 eV/Angstrom Maximum stress component: 2.0455542821088002e-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'] basis = [[0.22613194 0.22613194 0.22613194] [0.27386806 0.77386806 0.72613194] [0.77386806 0.72613194 0.27386806] [0.72613194 0.27386806 0.77386806] [0.47613194 0.47613194 0.47613194] [0.02386806 0.52386806 0.97613194] [0.97613194 0.02386806 0.52386806] [0.52386806 0.97613194 0.02386806] [0.72613194 0.72613194 0.72613194] [0.77386806 0.27386806 0.22613194] [0.27386806 0.22613194 0.77386806] [0.22613194 0.77386806 0.27386806] [0.97613194 0.97613194 0.97613194] [0.52386806 0.02386806 0.47613194] [0.47613194 0.52386806 0.02386806] [0.02386806 0.47613194 0.52386806]] cellpar = Cell([[5.628884034031097, -7.729234775900187e-33, 7.0420560636771805e-34], [-3.322077690920731e-33, 5.628884034031096, -2.5454569446165605e-18], [-7.026362851934334e-34, -2.545456944616559e-18, 5.628884034031097]]) forces = [[ 1.15056996e-10 1.15056996e-10 1.15056996e-10] [-1.15056996e-10 -1.15056996e-10 1.15056996e-10] [-1.15056996e-10 1.15056996e-10 -1.15056996e-10] [ 1.15056996e-10 -1.15056996e-10 -1.15056996e-10] [ 1.15056996e-10 1.15056996e-10 1.15056996e-10] [-1.15056996e-10 -1.15056996e-10 1.15056996e-10] [ 1.15056996e-10 -1.15056996e-10 -1.15056996e-10] [-1.15056996e-10 1.15056996e-10 -1.15056996e-10] [ 1.15056996e-10 1.15056996e-10 1.15056996e-10] [-1.15056996e-10 -1.15056996e-10 1.15056996e-10] [-1.15056996e-10 1.15056996e-10 -1.15056996e-10] [ 1.15056996e-10 -1.15056996e-10 -1.15056996e-10] [ 1.15056996e-10 1.15056996e-10 1.15056996e-10] [-1.15056996e-10 -1.15056996e-10 1.15056996e-10] [ 1.15056996e-10 -1.15056996e-10 -1.15056996e-10] [-1.15056996e-10 1.15056996e-10 -1.15056996e-10]] stress = [-2.04555428e-11 -2.04555428e-11 -2.04555428e-11 2.87488852e-30 5.18698024e-34 -2.80948291e-52] energy per atom = -8.447730615998303 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0