Marcos， I changed the inputfile, it did not work well. and there is an error in outpufile " fixed: ERROR: sorry, constraint type Position not implemented yet" and a note "Harmless for Gamma calculations, except if a COHP analysis is intended" . It will take so long time to use k-points, so I plan to calculate only Gamma point. I attached the inputfile and xyz file here. Thank you your patient again. Fen
Au111-MNO2.xyz
Description: Protein Databank data
Description: Binary data
