element(s): ['Si'] AFLOW prototype label: A_hP2_194_c Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.6864', '1.708383'] model name: MEAM_LAMMPS_DuLenoskyHennig_2011_Si__MO_883726743759_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[2.6864, 0, 0], [-1.3432, 2.3264906447265, 0], [0, 0, 4.5894]] ========================================= Step Time Energy fmax BFGS: 0 14:10:33 -8.192325 2.683913 BFGS: 1 14:10:33 -8.139627 4.802594 BFGS: 2 14:10:33 -8.248701 1.164125 BFGS: 3 14:10:33 -8.255905 0.515005 BFGS: 4 14:10:33 -8.258485 0.279698 BFGS: 5 14:10:33 -8.260868 0.433079 BFGS: 6 14:10:33 -8.273879 0.727665 BFGS: 7 14:10:33 -8.288105 0.761223 BFGS: 8 14:10:33 -8.301782 0.631273 BFGS: 9 14:10:33 -8.310170 0.385124 BFGS: 10 14:10:33 -8.311371 0.174013 BFGS: 11 14:10:33 -8.311626 0.124436 BFGS: 12 14:10:33 -8.311750 0.040101 BFGS: 13 14:10:33 -8.311762 0.004652 BFGS: 14 14:10:33 -8.311763 0.000216 BFGS: 15 14:10:33 -8.311763 0.000035 BFGS: 16 14:10:33 -8.311763 0.000001 BFGS: 17 14:10:33 -8.311763 0.000000 Minimization converged after 17 steps. Maximum force component: 6.095993710661279e-32 eV/Angstrom Maximum stress component: 7.506926024780954e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[2.826090088706663, -1.8962506026826784e-17, -6.377107129451063e-36], [-1.4130450443533316, 2.4474658102033886, -4.658333893495608e-36], [-2.961398545111737e-35, -4.872156184134475e-35, 3.999041405808048]]) forces = [[ 6.09599371e-32 -2.51394544e-32 -5.69565535e-68] [-2.90285415e-33 5.02789087e-33 -9.56973305e-69]] stress = [ 7.50692602e-10 7.50692602e-10 4.00989600e-10 -1.88903143e-33 1.09063281e-33 2.05485517e-25] energy per atom = -4.155881427149959 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0