CIF2WAN: A Tool to Generate Input Files for Electronic Structure Calculations with Wannier90

Christopher Sims

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arXiv · 2006.12647

CIF2WAN: A Tool to Generate Input Files for Electronic Structure Calculations with Wannier90

Christopher Sims

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Abstract

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.

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Christopher Sims. 2020-06-22. CIF2WAN: A Tool to Generate Input Files for Electronic Structure Calculations with Wannier90. https://arxiv.org/abs/2006.12647

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