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 12:07:04 -90.790714 3.841560 BFGS: 1 12:07:04 -93.056202 1.949247 BFGS: 2 12:07:05 -94.304992 1.023974 BFGS: 3 12:07:05 -95.168800 1.033210 BFGS: 4 12:07:05 -95.937101 1.129046 BFGS: 5 12:07:06 -96.696111 1.183119 BFGS: 6 12:07:06 -97.446487 1.179838 BFGS: 7 12:07:06 -98.147151 1.101990 BFGS: 8 12:07:06 -98.732101 0.938595 BFGS: 9 12:07:06 -99.137367 0.910526 BFGS: 10 12:07:06 -99.406213 0.924822 BFGS: 11 12:07:07 -99.859173 0.892943 BFGS: 12 12:07:07 -100.436969 0.827269 BFGS: 13 12:07:07 -100.985329 0.734209 BFGS: 14 12:07:07 -101.417941 0.626467 BFGS: 15 12:07:07 -101.697010 0.520774 BFGS: 16 12:07:07 -101.833403 0.428923 BFGS: 17 12:07:07 -101.917906 0.347651 BFGS: 18 12:07:08 -102.090524 0.289058 BFGS: 19 12:07:08 -102.121024 0.273800 BFGS: 20 12:07:08 -102.130233 0.251454 BFGS: 21 12:07:08 -102.136847 0.233908 BFGS: 22 12:07:08 -102.149070 0.212388 BFGS: 23 12:07:08 -102.164549 0.203790 BFGS: 24 12:07:08 -102.178967 0.217979 BFGS: 25 12:07:09 -102.187270 0.240815 BFGS: 26 12:07:09 -102.193689 0.256341 BFGS: 27 12:07:09 -102.204358 0.264702 BFGS: 28 12:07:09 -102.217529 0.256050 BFGS: 29 12:07:09 -102.230257 0.236699 BFGS: 30 12:07:09 -102.242341 0.211240 BFGS: 31 12:07:09 -102.253305 0.182257 BFGS: 32 12:07:09 -102.262852 0.151441 BFGS: 33 12:07:09 -102.270928 0.119992 BFGS: 34 12:07:10 -102.277678 0.088891 BFGS: 35 12:07:10 -102.283382 0.073398 BFGS: 36 12:07:10 -102.288399 0.064982 BFGS: 37 12:07:10 -102.293016 0.076073 BFGS: 38 12:07:11 -102.295674 0.075741 BFGS: 39 12:07:11 -102.297291 0.067565 BFGS: 40 12:07:11 -102.297691 0.062166 BFGS: 41 12:07:11 -102.298132 0.057214 BFGS: 42 12:07:11 -102.299054 0.068338 BFGS: 43 12:07:11 -102.300810 0.079040 BFGS: 44 12:07:11 -102.303199 0.080060 BFGS: 45 12:07:11 -102.305086 0.066135 BFGS: 46 12:07:12 -102.306083 0.048858 BFGS: 47 12:07:12 -102.306801 0.044406 BFGS: 48 12:07:12 -102.308045 0.050370 BFGS: 49 12:07:12 -102.310239 0.052145 BFGS: 50 12:07:12 -102.312887 0.040060 BFGS: 51 12:07:12 -102.314421 0.017149 BFGS: 52 12:07:12 -102.314764 0.003800 BFGS: 53 12:07:12 -102.314786 0.000372 BFGS: 54 12:07:12 -102.314786 0.000090 BFGS: 55 12:07:12 -102.314786 0.000037 BFGS: 56 12:07:12 -102.314786 0.000008 BFGS: 57 12:07:13 -102.314786 0.000001 BFGS: 58 12:07:13 -102.314786 0.000000 BFGS: 59 12:07:13 -102.314786 0.000000 Minimization converged after 59 steps. Maximum force component: 5.942074142190752e-09 eV/Angstrom Maximum stress component: 4.520587429687068e-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([[9.227102571620517, -3.187574722212722e-18, 8.86458090477642e-37], [3.1875747222127277e-18, 9.227102571620515, -1.1825957954886797e-18], [3.8995453600153057e-35, -7.344891812122506e-19, 5.354652904521222]]) forces = [[ 1.34100632e-10 4.99120457e-09 -6.02789710e-10] [-1.34100632e-10 -4.99120457e-09 -6.02789710e-10] [-4.99120457e-09 1.34100632e-10 -6.02789710e-10] [ 4.99120457e-09 -1.34100632e-10 -6.02789710e-10] [-1.34100632e-10 -4.99120457e-09 6.02789710e-10] [ 1.34100632e-10 4.99120457e-09 6.02789710e-10] [ 4.99120457e-09 -1.34100632e-10 6.02789710e-10] [-4.99120457e-09 1.34100632e-10 6.02789710e-10] [ 1.34100632e-10 4.99120457e-09 -6.02789710e-10] [-1.34100632e-10 -4.99120457e-09 -6.02789710e-10] [-4.99120457e-09 1.34100632e-10 -6.02789710e-10] [ 4.99120457e-09 -1.34100632e-10 -6.02789710e-10] [-1.34100632e-10 -4.99120457e-09 6.02789710e-10] [ 1.34100632e-10 4.99120457e-09 6.02789710e-10] [ 4.99120457e-09 -1.34100632e-10 6.02789710e-10] [-4.99120457e-09 1.34100632e-10 6.02789710e-10] [ 5.94207414e-09 4.05072327e-09 1.12854967e-09] [-5.94207414e-09 -4.05072327e-09 1.12854967e-09] [-4.05072327e-09 5.94207414e-09 1.12854967e-09] [ 4.05072327e-09 -5.94207414e-09 1.12854967e-09] [-5.94207414e-09 -4.05072327e-09 -1.12854967e-09] [ 5.94207414e-09 4.05072327e-09 -1.12854967e-09] [ 4.05072327e-09 -5.94207414e-09 -1.12854967e-09] [-4.05072327e-09 5.94207414e-09 -1.12854967e-09] [ 5.94207414e-09 4.05072327e-09 1.12854967e-09] [-5.94207414e-09 -4.05072327e-09 1.12854967e-09] [-4.05072327e-09 5.94207414e-09 1.12854967e-09] [ 4.05072327e-09 -5.94207414e-09 1.12854967e-09] [-5.94207414e-09 -4.05072327e-09 -1.12854967e-09] [ 5.94207414e-09 4.05072327e-09 -1.12854967e-09] [ 4.05072327e-09 -5.94207414e-09 -1.12854967e-09] [-4.05072327e-09 5.94207414e-09 -1.12854967e-09]] stress = [ 1.59903797e-10 1.59903797e-10 -4.52058743e-10 6.25368004e-28 3.11841420e-35 7.76528429e-45] energy per atom = -3.1973370773252787 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0