element(s): ['Pb'] 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: ['3.5121', '1.6714786'] model name: EAM_Dynamo_WangZhuXiang_2018pot2_Pb__MO_961101070310_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Pb'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[3.5121, 0, 0], [-1.75605, 3.0415678206313, 0], [0, 0, 5.8704]] ========================================= Step Time Energy fmax BFGS: 0 14:08:28 -4.068478 0.253524 BFGS: 1 14:08:28 -4.069365 0.235213 BFGS: 2 14:08:28 -4.074511 0.106368 BFGS: 3 14:08:28 -4.074839 0.112338 BFGS: 4 14:08:28 -4.063667 0.514511 BFGS: 5 14:08:28 -4.075770 0.108103 BFGS: 6 14:08:28 -4.076360 0.060631 BFGS: 7 14:08:28 -4.076603 0.080711 BFGS: 8 14:08:28 -4.076820 0.024467 BFGS: 9 14:08:28 -4.076863 0.007405 BFGS: 10 14:08:28 -4.076869 0.000809 BFGS: 11 14:08:28 -4.076869 0.000082 BFGS: 12 14:08:28 -4.076869 0.000000 BFGS: 13 14:08:28 -4.076869 0.000000 Minimization converged after 13 steps. Maximum force component: 1.257212869242841e-32 eV/Angstrom Maximum stress component: 1.605000077315402e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Pb', 'Pb'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[3.5332875356592863, -1.975922189345088e-17, 9.511441646307897e-37], [-1.7666437678296432, 3.0599167647558563, 2.000879691574904e-37], [-1.2789131173854589e-36, -2.1902420284530222e-35, 5.697807131408752]]) forces = [[ 7.25852188e-33 1.25721287e-32 4.73001054e-69] [-7.25852188e-33 -1.25721287e-32 -4.73001054e-69]] stress = [ 3.16262076e-12 3.16262076e-12 -1.60500008e-11 3.53486723e-34 -2.04085655e-34 -8.24405366e-28] energy per atom = -2.0384345820955465 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0