element(s): ['K'] AFLOW prototype label: A_tP1_123_a Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2656', '0.9915135'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['K'] representative atom coordinates = [[0 0 0]] spacegroup = 123 cell = [[4.2656, 0, 0], [0, 4.2656, 0], [0, 0, 4.2294]] ========================================= Step Time Energy fmax BFGS: 0 16:45:47 -0.502670 0.138900 BFGS: 1 16:45:47 -0.502930 0.115419 BFGS: 2 16:45:48 -0.503634 0.031083 BFGS: 3 16:45:48 -0.503674 0.028795 BFGS: 4 16:45:48 -0.503733 0.019394 BFGS: 5 16:45:48 -0.503768 0.014575 BFGS: 6 16:45:48 -0.503780 0.005053 BFGS: 7 16:45:48 -0.503782 0.000660 BFGS: 8 16:45:48 -0.503782 0.000066 BFGS: 9 16:45:48 -0.503782 0.000004 BFGS: 10 16:45:48 -0.503782 0.000000 BFGS: 11 16:45:48 -0.503782 0.000000 Minimization converged after 11 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.177383070817095e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['K'] basis = [[0. 0. 0.]] cellpar = Cell([[4.293892479450328, -9.631125779579503e-36, -3.443273442833163e-32], [-8.048267260854266e-36, 4.293892479450329, 2.2735495603227767e-18], [1.7243091937527415e-32, 2.285212430866326e-18, 4.293892479045164]]) forces = [[0. 0. 0.]] stress = [-6.31874674e-12 -6.31874674e-12 -2.17738307e-11 6.25638241e-27 -6.20633691e-44 1.84731059e-59] energy per atom = -0.5037816617137654 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_tP1_123_a, 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.