- QUANTUMWISE ATKPYTHON EXECUTABLE HOW TO
- QUANTUMWISE ATKPYTHON EXECUTABLE SOFTWARE
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Furthermore, it offers an interface to add user’s customizable functionality to qvasp without modifying source code. This toolkit includes some basic functions, such as providing input file templates and result analysis tools for structure optimization, single point energy, electronic structures, mechanical and optical property calculations, rolling up nanotube from any rectangle two dimensional nanosheet, cleaving surface from bulk materials.
QUANTUMWISE ATKPYTHON EXECUTABLE HOW TO
This paper is written to present some technical aspects of the qvasp code and discuss how to use it conveniently. Up to now, this toolkit has been downloaded over three thousand times and demonstrated potentially broad applications in the field of computational materials science. After rigorous testing, we confirm that this toolkit can be easily and directly installed in the Linux system (圆4 bits) (High Performance Computing platform, HPC) and is well compatible with the VASP package (tested with the version > 5.0).
QUANTUMWISE ATKPYTHON EXECUTABLE SOFTWARE
This program aims to construct an easily-operably and easily-extensible Linux-based command-line toolkit, combined with other useful and known Window-based graphic software during materials simulations. Motivated by above reasons, here we developed a new program named qvasp ( quickly use vienna ab-initio simulation package) to assist VASP users to finish their daily jobs in a simple and effective way.
QUANTUMWISE ATKPYTHON EXECUTABLE FREE
Thus far, a free toolkit with good user expandability is still high desired for VASP users to pre- and post-process the raw data. However, the further application of those tools has been limited by their limited user-scalability or high copyright fees for most VASP users. Owing to the steady developments in those tools, especially for non-specialist or coder, VASP users now can present nice calculated results in their published papers in material simulations community. Until now, many useful tools, such as p4vasp, ASE, sumo, vaspkit, lev00, vtstscripts, VESTA, Materials Studio, Quantumwise-VNL and Medea-A , could be obtained from the internet or commercial software company, and some of them possess nice user interfaces and distinct features, such as structure building, charge density visualizing and electronic structures visualizing. Thus, a user-friendly toolkit is required to help VASP users to prepare suitable input files, and analyze both chemical and physical computational results according to different calculation types. 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. 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. 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. 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.