论文标题
CIF2WAN：使用Wannier90生成用于电子结构计算的输入文件的工具
CIF2WAN: A Tool to Generate Input Files for Electronic Structure Calculations with Wannier90
论文作者
论文摘要
密度功能理论（DFT）程序的输入文件的产生通常必须由研究人员手动完成。如果一个人希望产生最大局部局部的Wannier功能（MLWFS），则计算由几个单独的文件组成，必须正确格式化，以使程序正常工作。许多输入在整个文件中都重复，并且可以轻松自动化。在这项工作中，提出了一个程序，以生成从开源DFT程序（例如Quantum Espresso，Abinit和Siesta）开始使用Wannier90产生Wannier功能所需的所有输入文件。此外，对于那些希望生成表面状态频段的表面绿色功能的人，也包括Wanniertools的输入文件。提出的程序允许新手DFT的用户使用对产生良好结果所需的参数的程序，此外，该程序允许是高级DFT用户的研究人员，可以将此程序用于高吞吐量Wannier计算。
The generation of input files for density functional theory (DFT) programs must often be manually done by researchers. If one wishes to produce a maximally localized wannier functions (MLWFs) the calculation consists of several separate files that must be formatted correctly in order for the program to work properly. Many of the inputs are repeated throughout the files and can be easily automated. In this work, a program is presented to generate all of the input files needed to produce wannier functions with Wannier90 starting from open source DFT programs such as Quantum Espresso, Abinit, and Siesta. In addition, the input files for WannierTools are also included for those that wish to produce surface green's functions for the generation of surface state bands. The program presented allows for users new to DFT to use the programs with minimal understanding of parameters needed to produce good results, in addition, this program allows for researchers who are advanced DFT users to utilize this program for high throughput wannier calculations.
