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 17:41:50 -69.575985 7.2261 BFGS: 1 17:41:50 -70.667153 7.3225 BFGS: 2 17:41:50 -71.772767 7.4187 BFGS: 3 17:41:50 -72.892788 7.5145 BFGS: 4 17:41:50 -74.027156 7.6099 BFGS: 5 17:41:50 -75.175789 7.7047 BFGS: 6 17:41:50 -76.338583 7.7987 BFGS: 7 17:41:50 -77.515411 7.8917 BFGS: 8 17:41:50 -78.706118 7.9836 BFGS: 9 17:41:50 -79.910522 8.0743 BFGS: 10 17:41:50 -81.128408 8.1633 BFGS: 11 17:41:50 -82.359533 8.2507 BFGS: 12 17:41:50 -83.603614 8.3360 BFGS: 13 17:41:50 -84.860336 8.4191 BFGS: 14 17:41:50 -86.129338 8.4996 BFGS: 15 17:41:50 -87.410221 8.5774 BFGS: 16 17:41:50 -88.702538 8.6519 BFGS: 17 17:41:50 -90.005793 8.7230 BFGS: 18 17:41:50 -91.319436 8.7903 BFGS: 19 17:41:50 -92.643823 8.8665 BFGS: 20 17:41:50 -93.978370 8.9252 BFGS: 21 17:41:50 -95.321353 8.9787 BFGS: 22 17:41:50 -96.671975 9.0268 BFGS: 23 17:41:50 -98.029363 9.0687 BFGS: 24 17:41:50 -99.392569 9.1040 BFGS: 25 17:41:51 -100.760560 9.1321 BFGS: 26 17:41:51 -102.132212 9.1524 BFGS: 27 17:41:51 -103.506308 9.1642 BFGS: 28 17:41:51 -104.881527 9.1669 BFGS: 29 17:41:51 -106.256441 9.1596 BFGS: 30 17:41:51 -107.629504 9.1415 BFGS: 31 17:41:51 -108.999737 9.1188 BFGS: 32 17:41:51 -110.367670 9.1045 BFGS: 33 17:41:51 -111.731195 9.0636 BFGS: 34 17:41:51 -113.087245 9.0016 BFGS: 35 17:41:51 -114.432536 8.9276 BFGS: 36 17:41:51 -115.765821 8.8336 BFGS: 37 17:41:51 -117.084301 8.7323 BFGS: 38 17:41:51 -118.385124 8.5945 BFGS: 39 17:41:51 -119.663907 8.4359 BFGS: 40 17:41:51 -120.917450 8.2549 BFGS: 41 17:41:51 -122.142320 8.0499 BFGS: 42 17:41:51 -123.334848 7.8192 BFGS: 43 17:41:51 -124.491107 7.5609 BFGS: 44 17:41:51 -125.606903 7.2731 BFGS: 45 17:41:51 -126.677765 6.9536 BFGS: 46 17:41:51 -127.698930 6.6002 BFGS: 47 17:41:51 -128.665341 6.2106 BFGS: 48 17:41:51 -129.571644 5.7823 BFGS: 49 17:41:51 -130.412370 5.3198 BFGS: 50 17:41:51 -131.182735 4.8134 BFGS: 51 17:41:51 -131.876438 4.2601 BFGS: 52 17:41:51 -132.487152 3.6496 BFGS: 53 17:41:51 -133.008581 2.9933 BFGS: 54 17:41:51 -133.434262 2.2734 BFGS: 55 17:41:51 -133.759796 1.4944 BFGS: 56 17:41:51 -133.984473 0.6544 BFGS: 57 17:41:51 -134.119876 0.4453 BFGS: 58 17:41:51 -134.205278 0.8882 BFGS: 59 17:41:51 -134.384150 1.8220 BFGS: 60 17:41:51 -134.568107 2.4352 BFGS: 61 17:41:51 -134.832840 2.1502 BFGS: 62 17:41:51 -135.075887 1.0774 BFGS: 63 17:41:51 -135.162956 0.0878 BFGS: 64 17:41:51 -135.163683 0.0034 BFGS: 65 17:41:51 -135.163690 0.0008 BFGS: 66 17:41:51 -135.163690 0.0000 BFGS: 67 17:41:51 -135.163690 0.0000 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