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An adaptive preconditioning scheme for the self-consistent field iteration and generalized stacking-fault energy calculations
- Publication Year :
- 2023
-
Abstract
- The generalized stacking-fault energy (GSFE) is the fundamental but key parameter for the plastic deformation of materials. We perform first-principles calculations by full-potential linearized augmented planewave (FLAPW) method to evaluate the GSFE based on the single-shift and triple-shift supercell models. Different degrees of defects are introduced in the two models, thereby affecting the convergence of the self-consistent field (SCF) iterations. We present an adaptive preconditioning scheme which can identify the long-wavelength divergence behavior of the Jacobian during the SCF iteration and automatically switch on the Kerker preconditioning to accelerate the convergence. We implement this algorithm in Elk-7.2.42 package and calculate the GSFE curves for Al, Cu, and Si (111) plane <-1-12> direction. We found that the single-shift and triple-shift supercell models have equivalent calculation accuracy and are within the experimental data uncertainty. For computational efficiency, the triple-shift supercell model is preferable due to its better convergence, exhibiting lower degree of defect compared to the single-shift supercell model.<br />Comment: 10 pages, 8 figures
- Subjects :
- Condensed Matter - Materials Science
Physics - Computational Physics
Subjects
Details
- Database :
- arXiv
- Publication Type :
- Report
- Accession number :
- edsarx.2312.02459
- Document Type :
- Working Paper