Looking for breakthrough ideas for innovation challenges? Try Patsnap Eureka!

Method for processing VASP (Vienna Ab-initio Simulation Package) computational physical system charge density results in job scheduling software

A technology of charge density and computational physics, applied in the direction of electrical digital data processing, calculation, special data processing applications, etc., can solve the problems of insufficient understanding and inconvenience of computer professional knowledge

Inactive Publication Date: 2013-09-04
LANGCHAO ELECTRONIC INFORMATION IND CO LTD
View PDF1 Cites 1 Cited by
  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

[0003] At present, the use of VASP to calculate the charge density of the system mainly has the following problems: the data obtained after VASP calculation is the charge density data of the system. The charge density distribution state of the system is known from the file
For most users in the high-performance computing industry, due to insufficient understanding of computer expertise, it causes great inconvenience

Method used

the structure of the environmentally friendly knitted fabric provided by the present invention; figure 2 Flow chart of the yarn wrapping machine for environmentally friendly knitted fabrics and storage devices; image 3 Is the parameter map of the yarn covering machine
View more

Image

Smart Image Click on the blue labels to locate them in the text.
Viewing Examples
Smart Image
  • Method for processing VASP (Vienna Ab-initio Simulation Package) computational physical system charge density results in job scheduling software
  • Method for processing VASP (Vienna Ab-initio Simulation Package) computational physical system charge density results in job scheduling software

Examples

Experimental program
Comparison scheme
Effect test

Embodiment

[0021] Such as figure 2 As shown in the screen shot, use Java programming to analyze and process the output data of the VASP calculation to obtain data related to the charge density of the calculation system. Use blue pixels to represent, use red pixels to represent high-density charge areas, and use red-blue transition pixels to represent intermediate density areas, so as to achieve the effect that the color changes with the change of charge density. In this way, the distribution of color pixels replaces the view of charge density distribution of the system, so that users can intuitively view the state of charge density distribution. Store the picture as a commonly used png format picture, which can be directly called and viewed by the user when needed.

the structure of the environmentally friendly knitted fabric provided by the present invention; figure 2 Flow chart of the yarn wrapping machine for environmentally friendly knitted fabrics and storage devices; image 3 Is the parameter map of the yarn covering machine
Login to View More

PUM

No PUM Login to View More

Abstract

The invention provides a method for processing VASP computational physical system charge density results in job scheduling software. A Java programming is used for analyzing and processing VASP-computed output data to obtain data related to the charge density of a calculation system, pixels of different colors are used for depicting different charge density valve to obtain an overall charge density distribution view of the system, and the view is stored in form of a common png (Portable Network Graphics) format image for a user to call and check directly when needing.

Description

technical field [0001] The invention relates to the field of computer applications, in particular to a method for processing the result of charge density of a physical system calculated by VASP in job scheduling software. Background technique [0002] VASP is a software package for ab initio quantum mechanics and molecular dynamics calculations. It uses periodic boundary conditions to deal with atoms, molecules, clusters, nanowires, thin films, crystals, and amorphous materials. It is often used to calculate the structural parameters and configurations of material systems. type, electronic structure and optical properties, etc. It is widely used in the field of material calculation, and its calculation results are also recognized by international authoritative magazines in related fields. Among them, the charge density of materials is an important means to analyze and calculate the electronic structure of the system. [0003] At present, the use of VASP to calculate the ch...

Claims

the structure of the environmentally friendly knitted fabric provided by the present invention; figure 2 Flow chart of the yarn wrapping machine for environmentally friendly knitted fabrics and storage devices; image 3 Is the parameter map of the yarn covering machine
Login to View More

Application Information

Patent Timeline
no application Login to View More
IPC IPC(8): G06F17/50
Inventor 张云
Owner LANGCHAO ELECTRONIC INFORMATION IND CO LTD
Who we serve
  • R&D Engineer
  • R&D Manager
  • IP Professional
Why Patsnap Eureka
  • Industry Leading Data Capabilities
  • Powerful AI technology
  • Patent DNA Extraction
Social media
Patsnap Eureka Blog
Learn More
PatSnap group products

Browse by: Latest US Patents, China's latest patents, Technical Efficacy Thesaurus, Application Domain, Technology Topic, Popular Technical Reports.

© 2024 PatSnap. All rights reserved.Legal|Privacy policy|Modern Slavery Act Transparency Statement|Sitemap|About US| Contact US: help@patsnap.com