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- HOW TO BUILD RECTANGULAR SUPERCELL QUANTUMWISE HOW TO
- HOW TO BUILD RECTANGULAR SUPERCELL QUANTUMWISE SOFTWARE
As a result, the users need to spend a lot of time learning and figuring out a mass of input parameters and processing the raw data of output files.
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HOW TO BUILD RECTANGULAR SUPERCELL QUANTUMWISE SOFTWARE
VASP has been widely used to design new materials, reveal microscopic physical phenomena and explore chemical mechanisms, which allows a systematic study for the chemical reactions, ,, , gas sensing, ,, thermoelectric properties, , superconductivity, , phase transitions, , energy storage, ,, energetic materials, ,, and low-dimensional functional materials. ,, However, VASP team only provides the source codes for Linux system, and the software presents flexible input files and standardized output files.
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Based on density functional theory, Vienna Ab-Initio Simulation Package (VASP) is one of most popular commercial software and plays a very important role in the field of materials simulations. We believe this toolkit will be helpful for the users in the field of computational materials science.īenefiting of the algorithmic developments as well as the rapid improvement in computer power, first-principles calculations are reaching unprecedented levels of accuracy in modern science and technology nowadays. All features are designed user-friendly, elegantly and efficiently. In particular, this toolkit provides the basic functions to roll up nanotube from nanosheet and cleave surface from bulk, it also provides an interface for users to customize their own workbags (such as constructing heterojunction structure). This program offers a user-friendly Linux-based command-line interface and aims to help users perform various materials simulations through VASP on high performance computing platform, such as structure optimization, single point energy, work function, electronic structure simulations, mechanical and optical property calculations.
HOW TO BUILD RECTANGULAR SUPERCELL QUANTUMWISE HOW TO
Here, we systematically introduced its design architecture and techniques, as well as how to use qvasp to save time and energy during the materials calculations. We have developed a flexible toolkit, named qvasp (quickly use vienna ab-initio simulation package), to assist users to prepare input files and process output files for Vienna Ab-initio Simulation Package (VASP) during materials simulations.