element(s): ['Cu', 'Zr'] AFLOW prototype label: AB_oC8_63_c_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.2227', '3.3039687', '1.2775933', '0.56865493', '0.84481719'] model name: MEAM_LAMMPS_KangSaLee_2009_ZrAgCu__MO_813575892799_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Zr'] representative atom coordinates = [[0. 0.56865493 0.25 ] [0. 0.84481719 0.25 ]] spacegroup = 63 cell = [[3.2227, 0, 0], [0, 10.6477, 0], [0, 0, 4.1173]] ========================================= Step Time Energy fmax BFGS: 0 14:38:12 -40.044247 0.911944 BFGS: 1 14:38:12 -40.057416 0.902847 BFGS: 2 14:38:12 -40.105973 0.888756 BFGS: 3 14:38:12 -40.153766 0.887394 BFGS: 4 14:38:12 -40.201662 0.878946 BFGS: 5 14:38:12 -40.249027 0.846238 BFGS: 6 14:38:12 -40.294211 0.782679 BFGS: 7 14:38:12 -40.334904 0.863284 BFGS: 8 14:38:12 -40.369039 0.902370 BFGS: 9 14:38:12 -40.395943 0.905168 BFGS: 10 14:38:12 -40.417162 0.881105 BFGS: 11 14:38:12 -40.436300 0.837830 BFGS: 12 14:38:12 -40.457490 0.775676 BFGS: 13 14:38:12 -40.484124 0.676864 BFGS: 14 14:38:12 -40.505390 0.593513 BFGS: 15 14:38:12 -40.529113 0.674218 BFGS: 16 14:38:12 -40.549793 0.734702 BFGS: 17 14:38:12 -40.576278 0.678134 BFGS: 18 14:38:12 -40.603070 0.485527 BFGS: 19 14:38:12 -40.621783 0.288963 BFGS: 20 14:38:12 -40.633733 0.279987 BFGS: 21 14:38:12 -40.642674 0.278902 BFGS: 22 14:38:12 -40.652832 0.253606 BFGS: 23 14:38:12 -40.664938 0.232521 BFGS: 24 14:38:12 -40.676103 0.188486 BFGS: 25 14:38:12 -40.686557 0.109977 BFGS: 26 14:38:12 -40.690419 0.099996 BFGS: 27 14:38:12 -40.691152 0.099926 BFGS: 28 14:38:12 -40.691490 0.096850 BFGS: 29 14:38:12 -40.692686 0.085279 BFGS: 30 14:38:12 -40.694871 0.064588 BFGS: 31 14:38:12 -40.698548 0.072377 BFGS: 32 14:38:12 -40.701784 0.058506 BFGS: 33 14:38:12 -40.703685 0.023356 BFGS: 34 14:38:12 -40.703933 0.004641 BFGS: 35 14:38:12 -40.703944 0.000625 BFGS: 36 14:38:12 -40.703944 0.000128 BFGS: 37 14:38:12 -40.703944 0.000012 BFGS: 38 14:38:12 -40.703944 0.000002 BFGS: 39 14:38:12 -40.703944 0.000000 BFGS: 40 14:38:12 -40.703944 0.000000 BFGS: 41 14:38:12 -40.703944 0.000000 Minimization converged after 41 steps. Maximum force component: 2.3601291320590745e-09 eV/Angstrom Maximum stress component: 1.6106021370514955e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Zr', 'Zr', 'Zr', 'Zr'] basis = [[5.54833334e-36 5.74752521e-01 2.50000000e-01] [0.00000000e+00 4.25247479e-01 7.50000000e-01] [5.00000000e-01 7.47525211e-02 2.50000000e-01] [5.00000000e-01 9.25247479e-01 7.50000000e-01] [0.00000000e+00 8.52205166e-01 2.50000000e-01] [3.79096856e-36 1.47794834e-01 7.50000000e-01] [5.00000000e-01 3.52205166e-01 2.50000000e-01] [5.00000000e-01 6.47794834e-01 7.50000000e-01]] cellpar = Cell([[3.4006762562549095, 7.261977202337823e-36, 0.0], [-2.2874276073992014e-35, 9.896124851921714, 0.0], [0.0, 0.0, 4.175303808730978]]) forces = [[ 1.04791428e-32 -2.36012913e-09 2.05858371e-31] [-3.14374283e-32 2.36012913e-09 -2.05858371e-31] [-3.14374283e-32 -2.36012913e-09 1.02929186e-31] [ 2.09582855e-32 2.36012913e-09 -1.02929186e-31] [-1.04791428e-32 2.29509702e-09 0.00000000e+00] [ 2.09582855e-32 -2.29509702e-09 0.00000000e+00] [-1.04791428e-32 2.29509702e-09 -1.02929186e-31] [ 1.04791428e-32 -2.29509702e-09 1.02929186e-31]] stress = [-8.99313091e-11 -1.47246384e-10 -1.61060214e-10 0.00000000e+00 0.00000000e+00 2.67434577e-45] energy per atom = -5.087993032548879 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0