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_BorovikovMendelevKing_2016_CuZr__MO_097471813275_000 ==== 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 16:10:55 -19.729108 1.2348 BFGS: 1 16:10:55 -19.759054 1.1604 BFGS: 2 16:10:56 -19.826522 0.9161 BFGS: 3 16:10:56 -19.870228 0.6323 BFGS: 4 16:10:56 -19.892671 0.3326 BFGS: 5 16:10:56 -19.900423 0.3989 BFGS: 6 16:10:56 -19.907341 0.4210 BFGS: 7 16:10:56 -19.922860 0.3735 BFGS: 8 16:10:56 -19.934780 0.2041 BFGS: 9 16:10:56 -19.937886 0.1042 BFGS: 10 16:10:56 -19.938741 0.0527 BFGS: 11 16:10:56 -19.938952 0.0475 BFGS: 12 16:10:56 -19.939241 0.0299 BFGS: 13 16:10:56 -19.939425 0.0224 BFGS: 14 16:10:56 -19.939499 0.0227 BFGS: 15 16:10:56 -19.939539 0.0214 BFGS: 16 16:10:56 -19.939607 0.0182 BFGS: 17 16:10:56 -19.939715 0.0191 BFGS: 18 16:10:56 -19.939829 0.0202 BFGS: 19 16:10:56 -19.939890 0.0137 BFGS: 20 16:10:56 -19.939907 0.0129 BFGS: 21 16:10:56 -19.939916 0.0116 BFGS: 22 16:10:56 -19.939934 0.0086 BFGS: 23 16:10:56 -19.939957 0.0098 BFGS: 24 16:10:56 -19.939976 0.0066 BFGS: 25 16:10:56 -19.939982 0.0040 BFGS: 26 16:10:56 -19.939983 0.0034 BFGS: 27 16:10:56 -19.939983 0.0027 BFGS: 28 16:10:56 -19.939985 0.0019 BFGS: 29 16:10:56 -19.939986 0.0014 BFGS: 30 16:10:56 -19.939986 0.0005 BFGS: 31 16:10:56 -19.939986 0.0006 BFGS: 32 16:10:56 -19.939986 0.0006 BFGS: 33 16:10:56 -19.939986 0.0006 BFGS: 34 16:10:56 -19.939986 0.0005 BFGS: 35 16:10:56 -19.939986 0.0004 BFGS: 36 16:10:56 -19.939986 0.0001 BFGS: 37 16:10:56 -19.939986 0.0000 BFGS: 38 16:10:56 -19.939986 0.0000 BFGS: 39 16:10:56 -19.939986 0.0000 BFGS: 40 16:10:56 -19.939986 0.0000 BFGS: 41 16:10:56 -19.939986 0.0000 BFGS: 42 16:10:56 -19.939986 0.0000 BFGS: 43 16:10:56 -19.939986 0.0000 BFGS: 44 16:10:56 -19.939986 0.0000 BFGS: 45 16:10:56 -19.939986 0.0000 BFGS: 46 16:10:56 -19.939986 0.0000 Minimization converged after 46 steps. Maximum force component: 2.8860623300930294e-09 eV/Angstrom Maximum stress component: 7.206690048099874e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Zr', 'Zr'] basis = [[0.92783784 0.25 0.64432432] [0.07216216 0.75 0.35567568] [0.65781577 0.25 0.18436845] [0.34218423 0.75 0.81563155]] cellpar = Cell([[3.1455984235907795, -3.9213297459728153e-19, 0.02280541632227538], [-5.422989163202335e-19, 4.425156114020048, -2.035281401657374e-19], [1.5349164326413303, -4.3092133321103703e-19, 5.236653234157909]]) forces = [[-2.88606233e-09 3.86763394e-28 -6.08302750e-10] [ 2.88606233e-09 -3.86763394e-28 6.08302750e-10] [ 1.25295924e-09 -1.32206275e-28 -5.11764418e-10] [-1.25295924e-09 1.32206275e-28 5.11764418e-10]] stress = [-4.72529251e-11 -1.22199982e-11 7.20669005e-11 1.10060202e-29 6.77988143e-11 -1.99074901e-31] energy per atom = -4.984996564301217 =============================================== 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.