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【有奖交流】积极回复本帖子，参与交流，就有机会分得作者漫天飘雪的 4 个金币，回帖就立即获得 1 个金币，每人有 1 次机会

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[交流] Electron Band Unfolding Codes

1.kproj: a band unfolding code

kproj, based on thek-projection method, is a code to perform band unfolding using supercell calculations. it is designed for the investigation of effects of doping, structural reconstruction/distortion on the band structure of host materials. it is ideal for interfaces and heterostructures, in which the two constituents have different supercells. currently, it is interfaced to vasp.

https://github.com/mxchen-2020/kproj

2.vasp_unfold: bandstructure unfolding for vasp

vasp_unfold works as a postprocessing tool. the unfolding is achieved through manipulation of orbital weights. basically, in the unfolded bandstructure, orbital weights of some bands are set to zero. this means that the effect of unfolding can only be seen with the fatband plots. in order for vasp_unfold to be able to work, the phase information must be present in the procar file which means that lorbit=12 must be set in the incar file. phys. rev. b 90, 195121 (2014).

https://github.com/tomkeus/vasp_unfold

3.bandup: band unfolding code for plane-wave based calculations

bandup is a code that allows you to obtain a primitive cell representation of the band structure of systems simulated using supercells. the unfolding of the bands is performed as described in the following papers: phys.rev. b 89, 041407(r) (2014); phys.rev. b 91, 041116(r) (2015).

https://github.com/band-unfolding/bandup

4.band unfolding

using the pseudo-wavefunction from supercell calculation, it is possible to perform electronic band structure unfolding to obtain the effective band structure. for more information, please refer to the following article and the gpaw website. phys. rev. b 85, 085201 (2012).

https://github.com/qijingzheng/vaspbandunfolding

5.quantum unfolding: a program for unfolding electronic energy bands of materials

the electron wavefunction is reconstructed from wannier functions and hamiltonian parameters, which are produced by wannier90 package. then by using fast fourier transformation (fft), we get the fourier components of the reconstructed wavefunction. the unfolding weight is calculated from the fourier components, based on group theory and its special form for plane-wave basis. comput. phys. commun. 189, (2015), 213.

https://cpc.cs.qub.ac.uk/summaries/aevf_v1_0.html

6.fold2bloch-wien2k: unfolding of first-principle electronic band structure

unfolding of first-principle electronic band structure obtained with wien2k dft-(l)apw code.phys. rev. b 90, 115202 (2014).

7.fold2bloch-vasp

the fold2bloch utility is designed to unfold the band structure of a supercell obtained with thevienna ab initio simulation package (vasp) and compute an effective bandstructure in a primitive representation. it facilitates interpretation of large-scale electronic structure calculations, where the bloch character of electronic eigenstates is perturbed by a disorder (defects, alloy elements,etc). reading of wavefunctions is adapted from the wavetrans code. phys. rev. b 90, 115202 (2014).

https://github.com/rubel75/fold2bloch-vasp

8. vaspkit
vaspkit, a fortran 90 program, aims at providing a powerful and user-friendly input/output environment toolkit to perform initial setup for calculations and post-processing analysis to derive various material properties from the raw calculated data using the widely-used vasp code. it mainly includes two modules. the pre-processing module is designed to prepare and manipulate input files such as the necessary input files generation, symmetry analysis, arbitrary supercell transformation, suggested band paths generation for a given crystal structure. the post-processing module is designed to extract and analyze the raw output files obtained from the vasp code, including the calculated data about elastic mechanics, electronic structure, charge/spin density, electrostatic potential, optical coefficients, wave function plots in real space, and etc. vaspkit can be conveniently run in a menu mode or command line mode. the command-line options allow to perform high-throughput calculations together with vasp code and bash scripts.

https://sourceforge.net/projects/vaspkit/files/

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