Ab initio thermodynamic properties of certain compounds in Nd-Fe-B system

Published: 17 July 2019| Version 2 | DOI: 10.17632/n4f563wf7m.2
Contributor:
Adie Tri Hanindriyo

Description

Raw and processed data necessary to reproduce results in the titled paper

Files

Steps to reproduce

Most steps to reproduce values depicted in the paper is reflected in the Excel (.xlsx) files. Hubbard U values are determined from the expectation values from occupation matrices, outlined in (Cococcioni, 2005) Quantum ESPRESSO input files are generalized with the name 'input.in', while the standard output files are likewise generalized with the name 'out.o'