Publication:
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This is the description for the reproduction of all the first-principles calculations in the paper: 
Z. Huang, M. D. Albaqami, T. Sato, N. Iwahara, L. F. Chibotaru, Phys. Rev. 103, 134102 (2021).


Abstract:
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The whole project is to study the elastic coupling between Jahn-Teller (JT) active centers in alkali-doped fullerides A3C60.
The analysis involves several miscroscopic parameters from first-principles calculation: phonon calculations, vibronic coupling calculations, and the elastic coupling calculations via static lattice Green's function.
The phonon dispersion calculations is a key part as it is quite tricky to eliminate imaginary phonon.
To do this we generate the ionized pseudopotentials, with which the good phonon dispersions without imaginary phonons are obtained. 
 

Description of uploaded Data4Reproduction.zip archive:
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The archive contains the data needed to run the DFT calculations described in the paper, mainly as QuantumESPRESSO and Gaussian input files. 
Since there are four parts for the whole projects, to be simple and clear, there will be one 'README' file in each of the four parts.
The organization of the archive is as following:

- Vbronic_Coupling_Constants_B3LYP contains the calculations of vibronic coupling constants, detailed information can be referred to the 'README' file therein. 
- GenerationPP conatains all the details, input file (gen.in), test file, for the generation of pseudopotentials for C, K, Rb, Cs atoms and for both PBE and LDA type, detailed information can be referred to the 'README' file therein.
- Phonon contains all the relevant phonon calculations with the generated pseudopotentials as shown in "./GenerationPP/all_pseudos", detailed information can be referred to the 'README' file therein.
- ElasticCoupling contains all the calculations of static lattice Green's functions, detailed information can be referred to the 'README' file therein.