Sitong Zhang , Xingyu Gao , Haifeng Song , Bin Wen
{"title":"自洽场迭代和广义堆积断层能量计算的自适应预处理方案","authors":"Sitong Zhang , Xingyu Gao , Haifeng Song , Bin Wen","doi":"10.1016/j.cpc.2024.109300","DOIUrl":null,"url":null,"abstract":"<div><p>The generalized stacking fault energy (GSFE) stands as a fundamental yet pivotal parameter for the plastic deformation of materials. In our investigation, we conduct first-principles calculations using the full-potential linearized augmented planewave (FLAPW) method to assess the GSFE, employing both single-shift and triple-shift supercell models. Different defects in these models result in different impacts on the self-consistent field (SCF) iterations and atomic relaxation. We propose an adaptive preconditioning scheme that 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 without any prior information. We implement this algorithm based on Elk-7.2.42 package and calculate the GSFE curves for the (111) plane along <span><math><mo>〈</mo><mover><mrow><mn>1</mn></mrow><mrow><mo>¯</mo></mrow></mover><mover><mrow><mn>1</mn></mrow><mrow><mo>¯</mo></mrow></mover><mn>2</mn><mo>〉</mo></math></span> direction of Al, Cu, and Si. The results indicate that defects induced by the vacuum layer in the single-shift supercell model negatively impact the convergence of SCF iterations and atomic relaxation, therefore the triple-shift supercell model is more recommended.</p></div>","PeriodicalId":285,"journal":{"name":"Computer Physics Communications","volume":null,"pages":null},"PeriodicalIF":7.2000,"publicationDate":"2024-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"An adaptive preconditioning scheme for the self-consistent field iteration and generalized stacking fault energy calculations\",\"authors\":\"Sitong Zhang , Xingyu Gao , Haifeng Song , Bin Wen\",\"doi\":\"10.1016/j.cpc.2024.109300\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>The generalized stacking fault energy (GSFE) stands as a fundamental yet pivotal parameter for the plastic deformation of materials. In our investigation, we conduct first-principles calculations using the full-potential linearized augmented planewave (FLAPW) method to assess the GSFE, employing both single-shift and triple-shift supercell models. Different defects in these models result in different impacts on the self-consistent field (SCF) iterations and atomic relaxation. We propose an adaptive preconditioning scheme that 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 without any prior information. We implement this algorithm based on Elk-7.2.42 package and calculate the GSFE curves for the (111) plane along <span><math><mo>〈</mo><mover><mrow><mn>1</mn></mrow><mrow><mo>¯</mo></mrow></mover><mover><mrow><mn>1</mn></mrow><mrow><mo>¯</mo></mrow></mover><mn>2</mn><mo>〉</mo></math></span> direction of Al, Cu, and Si. The results indicate that defects induced by the vacuum layer in the single-shift supercell model negatively impact the convergence of SCF iterations and atomic relaxation, therefore the triple-shift supercell model is more recommended.</p></div>\",\"PeriodicalId\":285,\"journal\":{\"name\":\"Computer Physics Communications\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":7.2000,\"publicationDate\":\"2024-07-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Computer Physics Communications\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0010465524002236\",\"RegionNum\":2,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computer Physics Communications","FirstCategoryId":"101","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0010465524002236","RegionNum":2,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS","Score":null,"Total":0}
An adaptive preconditioning scheme for the self-consistent field iteration and generalized stacking fault energy calculations
The generalized stacking fault energy (GSFE) stands as a fundamental yet pivotal parameter for the plastic deformation of materials. In our investigation, we conduct first-principles calculations using the full-potential linearized augmented planewave (FLAPW) method to assess the GSFE, employing both single-shift and triple-shift supercell models. Different defects in these models result in different impacts on the self-consistent field (SCF) iterations and atomic relaxation. We propose an adaptive preconditioning scheme that 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 without any prior information. We implement this algorithm based on Elk-7.2.42 package and calculate the GSFE curves for the (111) plane along direction of Al, Cu, and Si. The results indicate that defects induced by the vacuum layer in the single-shift supercell model negatively impact the convergence of SCF iterations and atomic relaxation, therefore the triple-shift supercell model is more recommended.
期刊介绍:
The focus of CPC is on contemporary computational methods and techniques and their implementation, the effectiveness of which will normally be evidenced by the author(s) within the context of a substantive problem in physics. Within this setting CPC publishes two types of paper.
Computer Programs in Physics (CPiP)
These papers describe significant computer programs to be archived in the CPC Program Library which is held in the Mendeley Data repository. The submitted software must be covered by an approved open source licence. Papers and associated computer programs that address a problem of contemporary interest in physics that cannot be solved by current software are particularly encouraged.
Computational Physics Papers (CP)
These are research papers in, but are not limited to, the following themes across computational physics and related disciplines.
mathematical and numerical methods and algorithms;
computational models including those associated with the design, control and analysis of experiments; and
algebraic computation.
Each will normally include software implementation and performance details. The software implementation should, ideally, be available via GitHub, Zenodo or an institutional repository.In addition, research papers on the impact of advanced computer architecture and special purpose computers on computing in the physical sciences and software topics related to, and of importance in, the physical sciences may be considered.