element(s): ['Ne'] AFLOW prototype label: A_cF4_225_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['4.1975'] Parameter values for parameter set 1: ['3.9972'] Parameter values for parameter set 2: ['4.4573'] model name: Morse_Shifted_Glyde_1970_Ne__MO_169434419764_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ne'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[4.1975, 0, 0], [0, 4.1975, 0], [0, 0, 4.1975]] ========================================= Step Time Energy fmax BFGS: 0 17:07:39 -0.108557 0.0227 BFGS: 1 17:07:39 -0.108579 0.0226 BFGS: 2 17:07:39 -0.110965 0.0097 BFGS: 3 17:07:39 -0.111600 0.0017 BFGS: 4 17:07:39 -0.111624 0.0002 BFGS: 5 17:07:39 -0.111624 0.0000 BFGS: 6 17:07:39 -0.111624 0.0000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 4.5334334496767897e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ne', 'Ne', 'Ne', 'Ne'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 4.47936442e-35]] cellpar = Cell([[4.299560753427767, 1.9340763359450202e-33, 4.056395264307334e-34], [-1.85627029336954e-33, 4.299560753427767, 1.9196246195787016e-18], [6.02276465924777e-35, 1.919624619578702e-18, 4.299560753427767]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-4.53343345e-10 -4.53343345e-10 -4.53343345e-10 -2.84887673e-26 -1.73636513e-36 -5.47426822e-53] energy per atom = -0.02790595433341712 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Ne'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[3.9972, 0, 0], [0, 3.9972, 0], [0, 0, 3.9972]] ========================================= Step Time Energy fmax BFGS: 0 17:07:41 -0.074692 0.1013 BFGS: 1 17:07:41 -0.075130 0.1005 BFGS: 2 17:07:41 -0.088202 0.0746 BFGS: 3 17:07:41 -0.097747 0.0533 BFGS: 4 17:07:41 -0.104380 0.0357 BFGS: 5 17:07:41 -0.108622 0.0213 BFGS: 6 17:07:41 -0.110913 0.0096 BFGS: 7 17:07:41 -0.111598 0.0017 BFGS: 8 17:07:41 -0.111624 0.0002 BFGS: 9 17:07:41 -0.111624 0.0000 BFGS: 10 17:07:41 -0.111624 0.0000 Minimization converged after 10 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 5.296705745308818e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ne', 'Ne', 'Ne', 'Ne'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [3.18277985e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[4.299560745029075, -1.680206717115034e-32, -8.032241392494315e-34], [-1.812863285101709e-32, 4.299560745029075, -2.3392604951016683e-17], [1.5408329146194883e-33, -2.3392604951016686e-17, 4.299560745029075]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-5.29670575e-10 -5.29670575e-10 -5.29670575e-10 4.15407359e-27 3.25568463e-37 -3.15436631e-54] energy per atom = -0.027905954333417166 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Ne'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[4.4573, 0, 0], [0, 4.4573, 0], [0, 0, 4.4573]] ========================================= Step Time Energy fmax BFGS: 0 17:07:42 -0.106660 0.0207 BFGS: 1 17:07:42 -0.106678 0.0207 BFGS: 2 17:07:42 -0.109386 0.0151 BFGS: 3 17:07:42 -0.111126 0.0078 BFGS: 4 17:07:42 -0.111600 0.0019 BFGS: 5 17:07:42 -0.111624 0.0002 BFGS: 6 17:07:42 -0.111624 0.0000 BFGS: 7 17:07:42 -0.111624 0.0000 BFGS: 8 17:07:42 -0.111624 0.0000 Minimization converged after 8 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.5355806475774652e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ne', 'Ne', 'Ne', 'Ne'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.59138990e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 8.95872873e-35 5.00000000e-01] [5.00000000e-01 5.00000000e-01 4.47936436e-35]] cellpar = Cell([[4.299560803314346, 1.8179470033462556e-34, -8.884048284489737e-34], [7.508702346254875e-33, 4.299560803314346, 2.644091107804666e-18], [6.286687957170284e-34, 2.644091107804667e-18, 4.299560803314346]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 2.53558065e-14 2.53558065e-14 2.53558065e-14 -1.01404194e-31 4.34091272e-37 -3.71129252e-54] energy per atom = -0.027905954333417318 =============================================== Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0