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
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

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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 ch...

Method used

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  • 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

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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.

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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

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Application Information

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IPC IPC(8): G06F17/50
Inventor 张云
Owner LANGCHAO ELECTRONIC INFORMATION IND CO LTD
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