element(s): ['Nb'] AFLOW prototype label: A_cF4_225_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2522'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Nb'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[4.2522, 0, 0], [0, 4.2522, 0], [0, 0, 4.2522]] ========================================= Step Time Energy fmax BFGS: 0 15:27:19 -143.400438 108.255987 BFGS: 1 15:27:19 -157.100283 75.524291 BFGS: 2 15:27:19 -166.376648 49.151378 BFGS: 3 15:27:19 -172.113944 28.151133 BFGS: 4 15:27:19 -175.040001 11.517390 BFGS: 5 15:27:19 -175.734630 2.121700 BFGS: 6 15:27:19 -175.761842 0.211015 BFGS: 7 15:27:19 -175.762121 0.004486 BFGS: 8 15:27:19 -175.762121 0.000010 BFGS: 9 15:27:19 -175.762121 0.000000 Minimization converged after 9 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.102924803934381e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Nb', 'Nb', 'Nb', 'Nb'] basis = [[0. 0. 0. ] [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]] cellpar = Cell([[4.5108620120552265, -3.072190923773659e-34, -7.442545149349528e-33], [-6.912986171067935e-33, 4.5108620120552265, 1.1952182240511885e-18], [7.122624051975509e-33, 1.195218224051181e-18, 4.5108620120552265]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-2.10292480e-11 -2.10292480e-11 -2.10292480e-11 3.38275927e-28 6.56241183e-34 -1.50890766e-51] energy per atom = -43.940530172596326 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0