« first day (1253 days earlier)      last day (375 days later) » 

VASP Finder
VASP Finder
15:10
0
Q: Wrong lattice paramter of CeO2 after structure relaxtaion with VASP

FaDAI am calculting the lattice parameter of CeO2 with vasp, but the optimized lattice paramter is wrong according to many references (PHYSICAL REVIEW B 75, 035109, 2007; THE JOURNAL OF CHEMICAL PHYSICS 136, 041101 (2012)). In these references the optimized latticed paramter a = 5.4~5.5, while the op...

density-functional-theory vasp geometry-optimization

« first day (1253 days earlier)      last day (375 days later) »