element(s): ['Li', 'Si'] AFLOW prototype label: AB_tI32_88_f_f Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.4218', '0.59915303', '0.84606977', '0.85459516', '0.98732745', '0.8762162', '0.83000801', '0.50297509'] model name: MEAM_LAMMPS_CuiGaoCui_2012_LiSi__MO_557492625287_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Li', 'Si'] representative atom coordinates = [[0.84606977 0.10459516 0.11232745] [0.3762162 0.58000801 0.12797509]] spacegroup = 88 cell = [[9.4218, 0, 0], [0, 9.4218, 0], [0, 0, 5.6451]] ========================================= Step Time Energy fmax BFGS: 0 16:29:12 -90.790714 3.8416 BFGS: 1 16:29:12 -93.056202 1.9492 BFGS: 2 16:29:12 -94.304992 1.0240 BFGS: 3 16:29:12 -95.168800 1.0332 BFGS: 4 16:29:12 -95.937101 1.1290 BFGS: 5 16:29:12 -96.696111 1.1831 BFGS: 6 16:29:12 -97.446487 1.1798 BFGS: 7 16:29:12 -98.147151 1.1020 BFGS: 8 16:29:12 -98.732101 0.9386 BFGS: 9 16:29:12 -99.137367 0.9105 BFGS: 10 16:29:12 -99.406213 0.9248 BFGS: 11 16:29:12 -99.859173 0.8929 BFGS: 12 16:29:12 -100.436969 0.8273 BFGS: 13 16:29:12 -100.985329 0.7342 BFGS: 14 16:29:12 -101.417941 0.6265 BFGS: 15 16:29:12 -101.697010 0.5208 BFGS: 16 16:29:12 -101.833403 0.4289 BFGS: 17 16:29:12 -101.917906 0.3477 BFGS: 18 16:29:12 -102.090524 0.2891 BFGS: 19 16:29:12 -102.121024 0.2738 BFGS: 20 16:29:12 -102.130233 0.2515 BFGS: 21 16:29:12 -102.136847 0.2339 BFGS: 22 16:29:12 -102.149070 0.2124 BFGS: 23 16:29:12 -102.164549 0.2038 BFGS: 24 16:29:12 -102.178967 0.2180 BFGS: 25 16:29:12 -102.187270 0.2408 BFGS: 26 16:29:12 -102.193689 0.2563 BFGS: 27 16:29:12 -102.204358 0.2647 BFGS: 28 16:29:12 -102.217529 0.2560 BFGS: 29 16:29:12 -102.230257 0.2367 BFGS: 30 16:29:12 -102.242341 0.2112 BFGS: 31 16:29:12 -102.253305 0.1823 BFGS: 32 16:29:12 -102.262852 0.1514 BFGS: 33 16:29:12 -102.270928 0.1200 BFGS: 34 16:29:12 -102.277678 0.0889 BFGS: 35 16:29:12 -102.283382 0.0734 BFGS: 36 16:29:12 -102.288399 0.0650 BFGS: 37 16:29:12 -102.293016 0.0761 BFGS: 38 16:29:12 -102.295674 0.0757 BFGS: 39 16:29:12 -102.297291 0.0676 BFGS: 40 16:29:12 -102.297691 0.0622 BFGS: 41 16:29:12 -102.298132 0.0572 BFGS: 42 16:29:12 -102.299054 0.0683 BFGS: 43 16:29:12 -102.300810 0.0790 BFGS: 44 16:29:12 -102.303199 0.0801 BFGS: 45 16:29:12 -102.305086 0.0661 BFGS: 46 16:29:12 -102.306083 0.0489 BFGS: 47 16:29:12 -102.306801 0.0444 BFGS: 48 16:29:12 -102.308045 0.0504 BFGS: 49 16:29:12 -102.310239 0.0521 BFGS: 50 16:29:12 -102.312887 0.0401 BFGS: 51 16:29:12 -102.314421 0.0171 BFGS: 52 16:29:12 -102.314764 0.0038 BFGS: 53 16:29:12 -102.314786 0.0004 BFGS: 54 16:29:12 -102.314786 0.0001 BFGS: 55 16:29:12 -102.314786 0.0000 BFGS: 56 16:29:12 -102.314786 0.0000 BFGS: 57 16:29:13 -102.314786 0.0000 BFGS: 58 16:29:13 -102.314786 0.0000 BFGS: 59 16:29:13 -102.314786 0.0000 Minimization converged after 59 steps. Maximum force component: 5.942066719092157e-09 eV/Angstrom Maximum stress component: 4.520581571420662e-10 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.87514714 0.09992058 0.1580658 ] [0.62485286 0.40007942 0.6580658 ] [0.90007942 0.37514714 0.4080658 ] [0.59992058 0.12485286 0.9080658 ] [0.12485286 0.40007942 0.0919342 ] [0.37514714 0.09992058 0.5919342 ] [0.09992058 0.12485286 0.8419342 ] [0.40007942 0.37514714 0.3419342 ] [0.37514714 0.59992058 0.6580658 ] [0.12485286 0.90007942 0.1580658 ] [0.40007942 0.87514714 0.9080658 ] [0.09992058 0.62485286 0.4080658 ] [0.62485286 0.90007942 0.5919342 ] [0.87514714 0.59992058 0.0919342 ] [0.59992058 0.62485286 0.3419342 ] [0.90007942 0.87514714 0.8419342 ] [0.33748458 0.60664688 0.12590669] [0.16251542 0.89335312 0.62590669] [0.39335312 0.83748458 0.37590669] [0.10664688 0.66251542 0.87590669] [0.66251542 0.89335312 0.12409331] [0.83748458 0.60664688 0.62409331] [0.60664688 0.66251542 0.87409331] [0.89335312 0.83748458 0.37409331] [0.83748458 0.10664688 0.62590669] [0.66251542 0.39335312 0.12590669] [0.89335312 0.33748458 0.87590669] [0.60664688 0.16251542 0.37590669] [0.16251542 0.39335312 0.62409331] [0.33748458 0.10664688 0.12409331] [0.10664688 0.16251542 0.37409331] [0.39335312 0.33748458 0.87409331]] cellpar = Cell([[9.22710257162052, 1.0025224009578013e-17, 4.143870179629437e-37], [-1.0025224009578017e-17, 9.22710257162052, 2.4582738425893863e-19], [2.1011044855556612e-36, 1.5673982032605833e-19, 5.354652904521212]]) forces = [[ 1.34098589e-10 4.99120134e-09 -6.02788960e-10] [-1.34098589e-10 -4.99120134e-09 -6.02788960e-10] [-4.99120134e-09 1.34098589e-10 -6.02788960e-10] [ 4.99120134e-09 -1.34098589e-10 -6.02788960e-10] [-1.34098589e-10 -4.99120134e-09 6.02788960e-10] [ 1.34098589e-10 4.99120134e-09 6.02788960e-10] [ 4.99120134e-09 -1.34098589e-10 6.02788960e-10] [-4.99120134e-09 1.34098589e-10 6.02788960e-10] [ 1.34098589e-10 4.99120134e-09 -6.02788960e-10] [-1.34098589e-10 -4.99120134e-09 -6.02788960e-10] [-4.99120134e-09 1.34098589e-10 -6.02788960e-10] [ 4.99120134e-09 -1.34098589e-10 -6.02788960e-10] [-1.34098589e-10 -4.99120134e-09 6.02788960e-10] [ 1.34098589e-10 4.99120134e-09 6.02788960e-10] [ 4.99120134e-09 -1.34098589e-10 6.02788960e-10] [-4.99120134e-09 1.34098589e-10 6.02788960e-10] [ 5.94206672e-09 4.05071509e-09 1.12854824e-09] [-5.94206672e-09 -4.05071509e-09 1.12854824e-09] [-4.05071509e-09 5.94206672e-09 1.12854824e-09] [ 4.05071509e-09 -5.94206672e-09 1.12854824e-09] [-5.94206672e-09 -4.05071509e-09 -1.12854824e-09] [ 5.94206672e-09 4.05071509e-09 -1.12854824e-09] [ 4.05071509e-09 -5.94206672e-09 -1.12854824e-09] [-4.05071509e-09 5.94206672e-09 -1.12854824e-09] [ 5.94206672e-09 4.05071509e-09 1.12854824e-09] [-5.94206672e-09 -4.05071509e-09 1.12854824e-09] [-4.05071509e-09 5.94206672e-09 1.12854824e-09] [ 4.05071509e-09 -5.94206672e-09 1.12854824e-09] [-5.94206672e-09 -4.05071509e-09 -1.12854824e-09] [ 5.94206672e-09 4.05071509e-09 -1.12854824e-09] [ 4.05071509e-09 -5.94206672e-09 -1.12854824e-09] [-4.05071509e-09 5.94206672e-09 -1.12854824e-09]] stress = [ 1.59903594e-10 1.59903594e-10 -4.52058157e-10 -1.76279069e-30 -1.22481771e-46 -4.63275935e-33] energy per atom = -3.197337077325277 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0