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_LandaWynblattSiegel_2000_AlPb__MO_699137396381_005 ==== 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 15:06:15 -4.028064 0.6246 BFGS: 1 15:06:15 -4.041604 0.4607 BFGS: 2 15:06:15 -4.058562 0.1006 BFGS: 3 15:06:15 -4.059118 0.0549 BFGS: 4 15:06:15 -4.059214 0.0381 BFGS: 5 15:06:15 -4.059268 0.0291 BFGS: 6 15:06:15 -4.059388 0.0402 BFGS: 7 15:06:15 -4.059618 0.0465 BFGS: 8 15:06:15 -4.059870 0.0338 BFGS: 9 15:06:15 -4.059993 0.0108 BFGS: 10 15:06:15 -4.060008 0.0017 BFGS: 11 15:06:15 -4.060008 0.0001 BFGS: 12 15:06:15 -4.060008 0.0000 BFGS: 13 15:06:15 -4.060008 0.0000 BFGS: 14 15:06:15 -4.060008 0.0000 BFGS: 15 15:06:15 -4.060008 0.0000 Minimization converged after 15 steps. Maximum force component: 7.278174116951515e-34 eV/Angstrom Maximum stress component: 1.5582710059752335e-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([[3.471273623401496, -2.5108386952324092e-18, -1.1443489977129333e-37], [-1.735636811700748, 3.006211141352552, -2.1296053726159235e-37], [-2.2331600904398174e-36, -1.9393824108995535e-38, 5.668566090497527]]) forces = [[-2.86727326e-70 -2.49007644e-72 7.27817412e-34] [ 2.86727326e-70 2.49007644e-72 -7.27817412e-34]] stress = [ 6.75572534e-12 6.75572534e-12 1.55827101e-11 6.02762907e-35 4.45366836e-47 -2.19095711e-27] energy per atom = -2.0300039202347127 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0