Even if the setup difficulty is high, with a turnkey system, you can use WIEN2k as soon as it arrives!
"Wien2k," which performs first-principles calculations using a full electronic calculation method, is software known for its high accuracy. - Analyzes the electronic structure of solids through first-principles calculations - Provides very accurate and reliable results using density functional theory (DFT) without relying on empirical parameters - Ideal for theoretical calculations of X-ray absorption near-edge structure (XANES) spectra due to its use of the full-potential method! At Tegara Corporation's TKS Division, we have prepared a package model of WIEN2k, which is also known for its high setup difficulty, so that you can use it immediately upon delivery. 【WIEN2k Turnkey System Package Contents】 - Workstation main unit (software pre-installed, GUI software (w2web) set up) - WIEN2k license (additional software and settings necessary for research can be set up as needed) - Crystal structure visualization software (XCrySDen) installed - Japanese manual (tutorial up to the start of calculations) - Technical consulting and support through manufacturer collaboration (on-site support available upon request)
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basic information
The specifications vary depending on the issues the user wants to resolve. As an example, we introduce the following model. 【Recommended Configuration】 After SCF calculations, physical property calculations included in the WIEN2k package, such as electron density calculations, can be executed without significantly increasing computational costs, even for calculations involving crystals containing various elements in the unit cell, inner shell excitation calculations using supercells, and calculations using slab structures. This configuration allows for processing that typically takes over a week for SFC calculations to be completed at a reduced computational cost by utilizing parallel computing capabilities. ～Workstation Specifications for Recommended Configuration～ CPU ：Intel Xeon W5-2465X (3.10GHz 16 cores) Memory ：128GB REG ECC Storage 1 ：2TB SSD M.2 Storage 2 ：8TB HDD S-ATA Video Card ：NVIDIA T400 4GB Network ：on board (2.5GbE x1 /10GbE x1) Chassis + Power Supply：Tower chassis + 1000W OS ：Ubuntu 20.04 *This is an example as of October 2023.
Price information
Prices vary depending on the specifications and type of license. (Example) For corporate or commercial use customers: Low-end (Entry) configuration: 1,120,900 yen Standard configuration: 2,040,500 yen Recommended configuration: 2,500,300 yen *All prices are reference prices as of November 2023. Please contact us for specifications and pricing that align with your research and development needs.
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Applications/Examples of results
Main Uses - Analysis of the electronic structure of crystals - Band structure calculations based on DFT methods - Electronic structure calculations including relativistic effects - Detailed calculations of electronic states and physical properties - Full-potential calculation program with many features Others - WIEN2k comes with a program called XSEPC for calculating X-ray absorption/emission. This program allows for easy setting of broadening parameters for profiles on the GUI. This is a very important aspect when comparing the calculation results of WIEN2k with experimental results. - In addition, WIEN2k can accurately calculate the electronic properties of various types of materials, including insulators, semiconductors, and metals. It also has the flexibility to accommodate different physical situations, such as surfaces and interfaces of materials. Its main application areas include the development of new materials, condensed matter physics, chemistry, and nanotechnology. It is an excellent software that contributes to a wide range of research, including the development of new semiconductor materials and superconductors, studies of electrical conductivity, magnetism, and optical properties of materials, analysis of chemical reaction mechanisms, and understanding the behavior of materials at the nanoscale.
Line up（3）
| Model number | overview |
|---|---|
| Low-end (Entry) Configuration | This configuration is intended for relatively small crystals, performing property calculations included in the WIEN2k package, such as electron density calculations after SCF calculations. It can also handle crystals containing various elements within the unit cell, as well as supercell configurations, but this configuration may incur high computational costs (time-consuming) in some cases. |
| Standard Configuration | This specification allows for calculations of inner-shell excitations using supercells and calculations using slab structures without significantly increasing computational costs. |
| Recommended Configuration | This configuration is designed to reduce computational costs by utilizing parallel computing capabilities for processes that would take more than a week to compute in the standard WS configuration for SFC calculations. |
Company information
Tegara Corporation is forming a research and development platform that integrates specialized product procurement and sales, information provision, and support services for researchers and developers nationwide. In the field of research and development, where speed holds value, it is Tegara's mission to assist our customers in accelerating their research and development efforts, thereby contributing to the advancement of research and development in Japan and around the world. To remain a strong partner for researchers and developers, our company continuously hones new technologies and strengthens our support system every day.