element(s): ['Cr'] AFLOW prototype label: A_hP2_194_c 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: ['3.0849', '1.6535058'] model name: Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Cr__MO_483480726117_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[3.0849, 0, 0], [-1.54245, 2.6716017681346, 0], [0, 0, 5.1009]] ========================================= Step Time Energy fmax BFGS: 0 14:56:10 -4.923287 3.146300 BFGS: 1 14:56:10 -5.331026 3.211440 BFGS: 2 14:56:10 -5.793016 3.202788 BFGS: 3 14:56:10 -6.240053 3.069700 BFGS: 4 14:56:10 -6.650288 2.761783 BFGS: 5 14:56:10 -6.996854 2.254066 BFGS: 6 14:56:10 -7.257397 1.383975 BFGS: 7 14:56:10 -7.363230 0.069364 BFGS: 8 14:56:10 -7.363350 0.017189 BFGS: 9 14:56:10 -7.363358 0.009158 BFGS: 10 14:56:10 -7.363361 0.007420 BFGS: 11 14:56:10 -7.363362 0.001832 BFGS: 12 14:56:10 -7.363362 0.000245 BFGS: 13 14:56:10 -7.363363 0.000015 BFGS: 14 14:56:10 -7.363363 0.000001 BFGS: 15 14:56:10 -7.363363 0.000000 BFGS: 16 14:56:10 -7.363363 0.000000 Minimization converged after 16 steps. Maximum force component: 2.1163012015541983e-32 eV/Angstrom Maximum stress component: 2.5124992586843866e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[2.5754212688773466, 1.9274593155345185e-17, 3.4517618062510066e-37], [-1.2877106344386733, 2.2303802442945324, -9.463925990031702e-37], [1.0730248338068239e-36, -1.0213862761062066e-35, 4.214570010463559]]) forces = [[ 2.11630120e-32 1.58385135e-49 2.83641661e-69] [-2.11630120e-32 -1.58385135e-49 -2.83641661e-69]] stress = [-7.55695300e-12 -7.55695300e-12 -2.51249926e-11 2.18543064e-34 3.78527690e-34 3.92339154e-27] energy per atom = -3.6816812508408425 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0