element(s): ['Bi'] AFLOW prototype label: A_mP2_10_m Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.4057', '0.50979596', '0.51372996', '90.8069', '0.25038442', '0.10081186'] model name: MEAM_LAMMPS_ZhouDickelBaskes_2021_Bi__MO_221877348962_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Bi'] representative atom coordinates = [[0.89918814 0. 0.25038442]] spacegroup = 10 cell = [[3.2908, 0, 0], [0, 3.2656, 0], [0.090208886588422, 0, 6.4050647808418]] ========================================= Step Time Energy fmax BFGS: 0 16:33:50 -4.729450 0.297128 BFGS: 1 16:33:50 -4.731542 0.241036 BFGS: 2 16:33:50 -4.735378 0.060021 BFGS: 3 16:33:50 -4.735593 0.063090 BFGS: 4 16:33:50 -4.736892 0.091479 BFGS: 5 16:33:50 -4.738822 0.137065 BFGS: 6 16:33:50 -4.745075 0.205560 BFGS: 7 16:33:50 -4.743402 0.388142 BFGS: 8 16:33:50 -4.749454 0.296887 BFGS: 9 16:33:50 -4.751382 0.396756 BFGS: 10 16:33:50 -4.755256 0.177055 BFGS: 11 16:33:50 -4.757211 0.187820 BFGS: 12 16:33:50 -4.766767 0.243233 BFGS: 13 16:33:50 -4.770194 0.237347 BFGS: 14 16:33:50 -4.779485 0.220474 BFGS: 15 16:33:50 -4.790736 0.286663 BFGS: 16 16:33:50 -4.788646 0.258092 BFGS: 17 16:33:50 -4.791400 0.203081 BFGS: 18 16:33:50 -4.793301 0.296854 BFGS: 19 16:33:50 -4.794436 0.118628 BFGS: 20 16:33:50 -4.795581 0.110788 BFGS: 21 16:33:50 -4.798749 0.114245 BFGS: 22 16:33:50 -4.799678 0.109081 BFGS: 23 16:33:50 -4.802518 0.089908 BFGS: 24 16:33:50 -4.802723 0.069918 BFGS: 25 16:33:50 -4.803040 0.073918 BFGS: 26 16:33:50 -4.803547 0.063178 BFGS: 27 16:33:50 -4.803851 0.040168 BFGS: 28 16:33:50 -4.804051 0.021482 BFGS: 29 16:33:50 -4.804159 0.005829 BFGS: 30 16:33:50 -4.804192 0.003459 BFGS: 31 16:33:50 -4.804196 0.001633 BFGS: 32 16:33:50 -4.804197 0.001588 BFGS: 33 16:33:50 -4.804197 0.001551 BFGS: 34 16:33:50 -4.804197 0.001466 BFGS: 35 16:33:50 -4.804197 0.002415 BFGS: 36 16:33:50 -4.804198 0.002884 BFGS: 37 16:33:50 -4.804199 0.002014 BFGS: 38 16:33:50 -4.804199 0.000637 BFGS: 39 16:33:50 -4.804199 0.000060 BFGS: 40 16:33:50 -4.804199 0.000003 BFGS: 41 16:33:50 -4.804199 0.000001 BFGS: 42 16:33:50 -4.804199 0.000000 BFGS: 43 16:33:50 -4.804199 0.000000 Minimization converged after 43 steps. Maximum force component: 5.1978877799174735e-11 eV/Angstrom Maximum stress component: 1.3267346553592985e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Bi', 'Bi'] basis = [[1.70012893e-11 9.43122225e-34 2.50000000e-01] [1.00000000e+00 2.82936668e-33 7.50000000e-01]] cellpar = Cell([[3.2672512146082493, -2.2216068737562372e-18, -0.02212881481366475], [-1.6148312207659826e-18, 3.2673261520924317, -7.764574262769486e-18], [0.044257629374269816, -1.6634408195734452e-17, 6.534502429129095]]) forces = [[-5.19788778e-11 -4.01440728e-29 3.00610394e-11] [ 5.19788778e-11 4.01443278e-29 -3.00610394e-11]] stress = [-9.83839312e-12 -5.69626109e-12 -1.32673466e-11 -1.17832523e-30 -2.27500189e-12 -2.05499973e-30] energy per atom = -2.4020996385056104 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mP2_10_m, while relaxed is A_cP1_221_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.