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 16:40:13 -69.575985 7.226086 BFGS: 1 16:40:13 -70.667153 7.322481 BFGS: 2 16:40:13 -71.772767 7.418668 BFGS: 3 16:40:13 -72.892788 7.514520 BFGS: 4 16:40:13 -74.027156 7.609902 BFGS: 5 16:40:13 -75.175789 7.704669 BFGS: 6 16:40:13 -76.338583 7.798664 BFGS: 7 16:40:13 -77.515411 7.891716 BFGS: 8 16:40:13 -78.706118 7.983645 BFGS: 9 16:40:13 -79.910522 8.074255 BFGS: 10 16:40:13 -81.128408 8.163337 BFGS: 11 16:40:13 -82.359533 8.250667 BFGS: 12 16:40:13 -83.603614 8.336001 BFGS: 13 16:40:13 -84.860336 8.419084 BFGS: 14 16:40:13 -86.129338 8.499636 BFGS: 15 16:40:13 -87.410221 8.577362 BFGS: 16 16:40:13 -88.702538 8.651944 BFGS: 17 16:40:13 -90.005793 8.723041 BFGS: 18 16:40:13 -91.319436 8.790290 BFGS: 19 16:40:13 -92.643823 8.866499 BFGS: 20 16:40:13 -93.978370 8.925167 BFGS: 21 16:40:13 -95.321353 8.978743 BFGS: 22 16:40:13 -96.671975 9.026753 BFGS: 23 16:40:13 -98.029363 9.068688 BFGS: 24 16:40:13 -99.392569 9.104006 BFGS: 25 16:40:13 -100.760560 9.132124 BFGS: 26 16:40:13 -102.132212 9.152426 BFGS: 27 16:40:13 -103.506308 9.164248 BFGS: 28 16:40:13 -104.881527 9.166884 BFGS: 29 16:40:13 -106.256441 9.159581 BFGS: 30 16:40:14 -107.629504 9.141534 BFGS: 31 16:40:14 -108.999737 9.118785 BFGS: 32 16:40:14 -110.367670 9.104478 BFGS: 33 16:40:14 -111.731195 9.063561 BFGS: 34 16:40:14 -113.087245 9.001587 BFGS: 35 16:40:14 -114.432536 8.927581 BFGS: 36 16:40:14 -115.765821 8.833643 BFGS: 37 16:40:14 -117.084301 8.732346 BFGS: 38 16:40:14 -118.385124 8.594532 BFGS: 39 16:40:14 -119.663907 8.435894 BFGS: 40 16:40:14 -120.917450 8.254898 BFGS: 41 16:40:14 -122.142320 8.049913 BFGS: 42 16:40:14 -123.334848 7.819201 BFGS: 43 16:40:14 -124.491107 7.560910 BFGS: 44 16:40:14 -125.606903 7.273068 BFGS: 45 16:40:14 -126.677765 6.953580 BFGS: 46 16:40:14 -127.698930 6.600217 BFGS: 47 16:40:14 -128.665341 6.210614 BFGS: 48 16:40:14 -129.571644 5.782264 BFGS: 49 16:40:14 -130.412370 5.319802 BFGS: 50 16:40:15 -131.182735 4.813408 BFGS: 51 16:40:15 -131.876438 4.260131 BFGS: 52 16:40:15 -132.487152 3.649579 BFGS: 53 16:40:15 -133.008581 2.993298 BFGS: 54 16:40:15 -133.434262 2.273385 BFGS: 55 16:40:15 -133.759796 1.494390 BFGS: 56 16:40:15 -133.984473 0.654366 BFGS: 57 16:40:15 -134.119876 0.445347 BFGS: 58 16:40:15 -134.205278 0.888211 BFGS: 59 16:40:15 -134.384150 1.821987 BFGS: 60 16:40:15 -134.568107 2.435188 BFGS: 61 16:40:15 -134.832840 2.150200 BFGS: 62 16:40:15 -135.075887 1.077417 BFGS: 63 16:40:15 -135.162956 0.087806 BFGS: 64 16:40:15 -135.163683 0.003365 BFGS: 65 16:40:15 -135.163690 0.000801 BFGS: 66 16:40:16 -135.163690 0.000001 BFGS: 67 16:40:16 -135.163690 0.000000 Minimization converged after 67 steps. Maximum force component: 1.1505469339341197e-10 eV/Angstrom Maximum stress component: 2.0464891809316557e-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([[5.628884034031095, 8.785299708107966e-33, -4.9940512132001764e-34], [-3.1292523044729547e-34, 5.628884034031094, -2.240828425891327e-18], [5.0308327794781305e-34, -2.2408284258913293e-18, 5.628884034031095]]) forces = [[ 1.15054693e-10 1.15054693e-10 1.15054693e-10] [-1.15054693e-10 -1.15054693e-10 1.15054693e-10] [-1.15054693e-10 1.15054693e-10 -1.15054693e-10] [ 1.15054693e-10 -1.15054693e-10 -1.15054693e-10] [ 1.15054693e-10 1.15054693e-10 1.15054693e-10] [-1.15054693e-10 -1.15054693e-10 1.15054693e-10] [ 1.15054693e-10 -1.15054693e-10 -1.15054693e-10] [-1.15054693e-10 1.15054693e-10 -1.15054693e-10] [ 1.15054693e-10 1.15054693e-10 1.15054693e-10] [-1.15054693e-10 -1.15054693e-10 1.15054693e-10] [-1.15054693e-10 1.15054693e-10 -1.15054693e-10] [ 1.15054693e-10 -1.15054693e-10 -1.15054693e-10] [ 1.15054693e-10 1.15054693e-10 1.15054693e-10] [-1.15054693e-10 -1.15054693e-10 1.15054693e-10] [ 1.15054693e-10 -1.15054693e-10 -1.15054693e-10] [-1.15054693e-10 1.15054693e-10 -1.15054693e-10]] stress = [-2.04648918e-11 -2.04648918e-11 -2.04648918e-11 4.55243750e-30 8.79398139e-61 -9.93743079e-62] energy per atom = -8.447730615998317 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0