element(s): ['Cu', 'Zr'] AFLOW prototype label: AB_mP4_11_e_e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.5237', '0.74509839', '0.58022702', '106.0308', '0.63701696', '0.066857526', '0.19049523', '0.34719582'] model name: EAM_Dynamo_MendelevSordeletKramer_2007_CuZr__MO_120596890176_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Zr'] representative atom coordinates = [[0.93314247 0.25 0.63701696] [0.65280418 0.25 0.19049523]] spacegroup = 11 cell = [[3.205, 0, 0], [0, 4.1157, 0], [1.5253921434322, 0, 5.3089020050059]] ========================================= Step Time Energy fmax BFGS: 0 16:11:05 -19.523472 1.6688 BFGS: 1 16:11:05 -19.580002 1.4454 BFGS: 2 16:11:05 -19.663903 0.9307 BFGS: 3 16:11:05 -19.705249 0.3798 BFGS: 4 16:11:05 -19.712860 0.3071 BFGS: 5 16:11:05 -19.715027 0.2984 BFGS: 6 16:11:05 -19.722601 0.1624 BFGS: 7 16:11:05 -19.724512 0.0867 BFGS: 8 16:11:05 -19.725109 0.0960 BFGS: 9 16:11:05 -19.725432 0.1113 BFGS: 10 16:11:05 -19.726638 0.1566 BFGS: 11 16:11:05 -19.730596 0.2586 BFGS: 12 16:11:05 -19.734984 0.2617 BFGS: 13 16:11:05 -19.737202 0.2370 BFGS: 14 16:11:05 -19.739725 0.1794 BFGS: 15 16:11:05 -19.744358 0.0677 BFGS: 16 16:11:05 -19.744639 0.0610 BFGS: 17 16:11:05 -19.745763 0.0487 BFGS: 18 16:11:05 -19.746237 0.0706 BFGS: 19 16:11:05 -19.748284 0.1443 BFGS: 20 16:11:05 -19.737572 0.2818 BFGS: 21 16:11:05 -19.757276 0.0927 BFGS: 22 16:11:05 -19.765500 0.1456 BFGS: 23 16:11:05 -19.771947 0.2056 BFGS: 24 16:11:05 -19.777157 0.1661 BFGS: 25 16:11:05 -19.781211 0.0513 BFGS: 26 16:11:05 -19.781760 0.0427 BFGS: 27 16:11:05 -19.782174 0.0229 BFGS: 28 16:11:05 -19.782204 0.0177 BFGS: 29 16:11:05 -19.782223 0.0121 BFGS: 30 16:11:05 -19.782250 0.0066 BFGS: 31 16:11:05 -19.782256 0.0080 BFGS: 32 16:11:05 -19.782259 0.0078 BFGS: 33 16:11:05 -19.782263 0.0071 BFGS: 34 16:11:05 -19.782270 0.0053 BFGS: 35 16:11:05 -19.782276 0.0032 BFGS: 36 16:11:05 -19.782279 0.0014 BFGS: 37 16:11:05 -19.782279 0.0003 BFGS: 38 16:11:05 -19.782279 0.0001 BFGS: 39 16:11:05 -19.782279 0.0001 BFGS: 40 16:11:05 -19.782279 0.0000 BFGS: 41 16:11:05 -19.782279 0.0000 BFGS: 42 16:11:05 -19.782279 0.0000 BFGS: 43 16:11:05 -19.782279 0.0000 BFGS: 44 16:11:05 -19.782279 0.0000 BFGS: 45 16:11:05 -19.782279 0.0000 Minimization converged after 45 steps. Maximum force component: 1.474617086858615e-09 eV/Angstrom Maximum stress component: 5.365109945882579e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Zr', 'Zr'] basis = [[0.9227452 0.25 0.6545096] [0.0772548 0.75 0.3454904] [0.6449493 0.25 0.2101014] [0.3550507 0.75 0.7898986]] cellpar = Cell([[3.4462231940390042, -3.951902945738158e-19, 0.02748301237119105], [-6.104526510463489e-19, 4.297586234453086, 6.353343141021292e-19], [1.684130472475469, 8.616356788740414e-19, 4.901766620179167]]) forces = [[ 4.81459164e-10 1.08193775e-28 7.53288376e-10] [-4.81459164e-10 -1.08193775e-28 -7.53288376e-10] [ 4.98208114e-10 -3.76168004e-28 -1.47461709e-09] [-4.98208114e-10 3.76168004e-28 1.47461709e-09]] stress = [ 2.68896293e-12 5.17728032e-11 5.36510995e-11 1.14977708e-26 -1.59982436e-11 -1.05959781e-29] energy per atom = -4.9455698512894015 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_mP4_11_e_e, while relaxed is AB_oC8_63_c_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.