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A method and apparatus for compute data processing base on VASP software

A data processing device and data processing technology, applied in the field of data processing, can solve problems such as low efficiency and complex data processing, and achieve the effect of simple processing method and fast processing speed

Active Publication Date: 2019-03-29
成都材智科技有限公司
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  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

[0006] In view of this, the object of the present invention is to provide a method for computing data processing based on VASP software, so as to solve the problem in the prior art that the user's data processing of VASP software is relatively complicated and has low efficiency
[0007] In view of this, the object of the present invention is to provide a computing data processing device based on VASP software, to solve the problem in the prior art that the user's data processing of VASP software is relatively complicated and has low efficiency

Method used

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  • A method and apparatus for compute data processing base on VASP software
  • A method and apparatus for compute data processing base on VASP software
  • A method and apparatus for compute data processing base on VASP software

Examples

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no. 1 example

[0036] like figure 1 As shown, it is a schematic diagram of the functional modules of the server 10 provided by the present invention. The server 10 includes such as figure 1 As shown, it is a schematic diagram of the functional modules of the server 10 provided by the present invention. The server 10 includes a VASP software-based computing data processing device 100 , a memory 12 , a storage controller 13 and a processor 14 .

[0037] The elements of the memory 12 , the storage controller 13 and the processor 14 are directly or indirectly electrically connected to each other to realize data transmission or interaction. For example, these elements may be electrically connected to each other through one or more communication buses or signal lines. The VASP software-based computing data processing apparatus 100 includes at least one software function module that can be stored in the memory 12 in the form of software or firmware or solidified in an operating system (OS) of th...

no. 2 example

[0079] The preferred embodiment of the present invention provides Image 6 Shown is a schematic diagram of the functional units of the computing data processing apparatus 100 based on the VASP software. It should be noted that, the basic principles and technical effects of the VASP software-based computing data processing device 100 provided in this embodiment are the same as those of the above-mentioned embodiments. Refer to the corresponding contents in the above-mentioned embodiments. The computing data processing device 100 based on the VASP software includes:

[0080] The file extraction unit 110 is used for extracting the VASP file and storing the file in the target data table.

[0081] Understandably, step S101 can be executed by the file extraction unit 110 .

[0082] Among them, see Figure 7 , the file extraction unit 110 includes:

[0083] The rule definition module 111 is used to define data extraction rules.

[0084] Understandably, the sub-step S1011 can be...

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Abstract

The invention provides a method and a device for calculating data processing based on VASP software, which relates to the technical field of data processing. The VASP file is extracted and stored in the target data table, then the VASP file is imported into the template according to the extracted VASP file, the VASP file is imported into the data processing system according to the imported template, and finally the VASP file is processed to generate the data record. The VASP software-based computing data processing method and device provided by the invention have the advantages of simpler processing mode and faster processing speed.

Description

technical field [0001] The present invention relates to the technical field of data processing, in particular, to a method and device for computing data processing based on VASP software. Background technique [0002] According to the principle of the interaction between atomic nucleus and electron and its basic motion law, using the principle of quantum mechanics, starting from the specific requirements, the algorithm that directly solves the Schrödinger equation after some approximation processing is customarily called the first principle. The crystal structure of the material can be predicted by first principles, and many properties of the crystal can be calculated using density functional theory (DFT), such as the ground state energy at absolute temperature (0 K), lattice constant, electronic density of states, elastic modulus, etc. . [0003] VASP is a software package developed by the University of Vienna to perform electronic structure calculations and quantum mechan...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G06F16/25
Inventor 王礞黄珉
Owner 成都材智科技有限公司
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