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: Sim_LAMMPS_MEAM_CuiGaoCui_2012_LiSi__SM_562938628131_000 ==== 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 14:47:45 -90.790714 3.841560 BFGS: 1 14:47:45 -93.056202 1.949247 BFGS: 2 14:47:45 -94.304992 1.023974 BFGS: 3 14:47:45 -95.168800 1.033210 BFGS: 4 14:47:45 -95.937101 1.129046 BFGS: 5 14:47:45 -96.696111 1.183119 BFGS: 6 14:47:45 -97.446487 1.179838 BFGS: 7 14:47:46 -98.147151 1.101990 BFGS: 8 14:47:46 -98.732101 0.938595 BFGS: 9 14:47:46 -99.137367 0.910526 BFGS: 10 14:47:46 -99.406213 0.924822 BFGS: 11 14:47:46 -99.859173 0.892943 BFGS: 12 14:47:46 -100.436969 0.827269 BFGS: 13 14:47:46 -100.985329 0.734209 BFGS: 14 14:47:46 -101.417941 0.626467 BFGS: 15 14:47:46 -101.697010 0.520774 BFGS: 16 14:47:46 -101.833403 0.428923 BFGS: 17 14:47:46 -101.917906 0.347651 BFGS: 18 14:47:46 -102.090524 0.289058 BFGS: 19 14:47:46 -102.121024 0.273800 BFGS: 20 14:47:46 -102.130233 0.251454 BFGS: 21 14:47:46 -102.136847 0.233908 BFGS: 22 14:47:46 -102.149070 0.212388 BFGS: 23 14:47:46 -102.164549 0.203790 BFGS: 24 14:47:46 -102.178967 0.217979 BFGS: 25 14:47:46 -102.187270 0.240815 BFGS: 26 14:47:46 -102.193689 0.256341 BFGS: 27 14:47:46 -102.204358 0.264702 BFGS: 28 14:47:46 -102.217529 0.256050 BFGS: 29 14:47:46 -102.230257 0.236699 BFGS: 30 14:47:46 -102.242341 0.211240 BFGS: 31 14:47:46 -102.253305 0.182257 BFGS: 32 14:47:46 -102.262852 0.151441 BFGS: 33 14:47:46 -102.270928 0.119992 BFGS: 34 14:47:46 -102.277678 0.088891 BFGS: 35 14:47:46 -102.283382 0.073398 BFGS: 36 14:47:46 -102.288399 0.064982 BFGS: 37 14:47:46 -102.293016 0.076073 BFGS: 38 14:47:46 -102.295674 0.075741 BFGS: 39 14:47:46 -102.297291 0.067565 BFGS: 40 14:47:46 -102.297691 0.062166 BFGS: 41 14:47:46 -102.298132 0.057214 BFGS: 42 14:47:46 -102.299054 0.068338 BFGS: 43 14:47:46 -102.300810 0.079040 BFGS: 44 14:47:46 -102.303199 0.080060 BFGS: 45 14:47:46 -102.305086 0.066135 BFGS: 46 14:47:46 -102.306083 0.048858 BFGS: 47 14:47:46 -102.306801 0.044406 BFGS: 48 14:47:47 -102.308045 0.050370 BFGS: 49 14:47:47 -102.310239 0.052145 BFGS: 50 14:47:47 -102.312887 0.040060 BFGS: 51 14:47:47 -102.314421 0.017149 BFGS: 52 14:47:47 -102.314764 0.003800 BFGS: 53 14:47:47 -102.314786 0.000372 BFGS: 54 14:47:47 -102.314786 0.000090 BFGS: 55 14:47:47 -102.314786 0.000037 BFGS: 56 14:47:47 -102.314786 0.000008 BFGS: 57 14:47:47 -102.314786 0.000001 BFGS: 58 14:47:47 -102.314786 0.000000 BFGS: 59 14:47:47 -102.314786 0.000000 Minimization converged after 59 steps. Maximum force component: 5.94208992210285e-09 eV/Angstrom Maximum stress component: 4.5205932514091816e-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([[9.227102571620518, -5.262819696757175e-18, -1.7026586456536858e-34], [5.2628196967571854e-18, 9.227102571620517, -6.837253053126118e-19], [1.0526160335740964e-34, -4.247651676477558e-19, 5.35465290452122]]) forces = [[ 1.34107793e-10 4.99120152e-09 -6.02788947e-10] [-1.34107793e-10 -4.99120152e-09 -6.02788947e-10] [-4.99120152e-09 1.34107793e-10 -6.02788947e-10] [ 4.99120152e-09 -1.34107793e-10 -6.02788947e-10] [-1.34107793e-10 -4.99120152e-09 6.02788947e-10] [ 1.34107793e-10 4.99120152e-09 6.02788947e-10] [ 4.99120152e-09 -1.34107793e-10 6.02788947e-10] [-4.99120152e-09 1.34107793e-10 6.02788947e-10] [ 1.34107793e-10 4.99120152e-09 -6.02788947e-10] [-1.34107793e-10 -4.99120152e-09 -6.02788947e-10] [-4.99120152e-09 1.34107793e-10 -6.02788947e-10] [ 4.99120152e-09 -1.34107793e-10 -6.02788947e-10] [-1.34107793e-10 -4.99120152e-09 6.02788947e-10] [ 1.34107793e-10 4.99120152e-09 6.02788947e-10] [ 4.99120152e-09 -1.34107793e-10 6.02788947e-10] [-4.99120152e-09 1.34107793e-10 6.02788947e-10] [ 5.94208992e-09 4.05070702e-09 1.12855458e-09] [-5.94208992e-09 -4.05070702e-09 1.12855458e-09] [-4.05070702e-09 5.94208992e-09 1.12855458e-09] [ 4.05070702e-09 -5.94208992e-09 1.12855458e-09] [-5.94208992e-09 -4.05070702e-09 -1.12855458e-09] [ 5.94208992e-09 4.05070702e-09 -1.12855458e-09] [ 4.05070702e-09 -5.94208992e-09 -1.12855458e-09] [-4.05070702e-09 5.94208992e-09 -1.12855458e-09] [ 5.94208992e-09 4.05070702e-09 1.12855458e-09] [-5.94208992e-09 -4.05070702e-09 1.12855458e-09] [-4.05070702e-09 5.94208992e-09 1.12855458e-09] [ 4.05070702e-09 -5.94208992e-09 1.12855458e-09] [-5.94208992e-09 -4.05070702e-09 -1.12855458e-09] [ 5.94208992e-09 4.05070702e-09 -1.12855458e-09] [ 4.05070702e-09 -5.94208992e-09 -1.12855458e-09] [-4.05070702e-09 5.94208992e-09 -1.12855458e-09]] stress = [ 1.59903799e-10 1.59903799e-10 -4.52059325e-10 -8.52063286e-28 -6.13610360e-45 -6.04685626e-45] energy per atom = -3.1973370773252783 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0