feff-input-md-exafs

This fortran code creates input file for feff run by making coordinate transform to place the absorbing atom and rearranging all other atoms in order from closest to the farthest

https://github.com/66santanu/feff-input-md-exafs

Science Score: 44.0%

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CITATION.cff file
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codemeta.json file
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Scientific vocabulary similarity
Low similarity (4.6%) to scientific vocabulary

Last synced: 7 months ago · JSON representation ·

Repository

This fortran code creates input file for feff run by making coordinate transform to place the absorbing atom and rearranging all other atoms in order from closest to the farthest

Basic Info

Host: GitHub
Owner: 66santanu
License: other
Language: Fortran
Default Branch: main
Size: 7.85 MB

Statistics

Stars: 0
Watchers: 1
Forks: 0
Open Issues: 0
Releases: 1

Created over 2 years ago · Last pushed 12 months ago

Metadata Files

Readme License Citation

README

### This fortran code creates input file for feff run, 
### by making coordinate transform to place the absorbing atom 
### at the center and rearranging all other atoms  
### in order from closest to the farthest
### For any other input parameters Documentation of FEFF9 should be consulted

### Running for a single snapshot (see the example directory)
1. You should have the the XYZ structure file present where you run it. Name it as "Structure.xyz"
2. Execute: feffInp

Owner

Login: 66santanu
Kind: user

Repositories: 1
Profile: https://github.com/66santanu

Citation (CITATION.cff)

cff-version: 1.1.0
message: "If you use this software, please cite it as below."
authors:
- family-names: Roy
  given-names: Santanu
orcid: https://orcid.org/0000-0001-6991-8205
title:66santanu/FEFF-Input-MD-EXAFS: Create_FEFF_Input
version: FEFF-MD_EXAFS-INPUT
date-released: 2023-10-26

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