> > > Your coordinates are either not accurately enough converged, > or they get some numbers with respect to your "old" lattice constant, > and then you freeze these coordinates and declare them > as scaled with respect to your new (slightly relaxed) lattice constant.
The difference (0.4855 vs.0.5000) is not that large, but I do not > understand why do you want to keep it. Perfect MgO has no internal > parameters, so your atoms must sit exactly in the middle. i was suspecting it (scaling term)....thank you to confirm it. Also, atomic coordinates are well converged, with force tolerance=10-3. > I think, any band gap will do, which survives throughout the path > as you displace the atoms to calculate the polarization. > (Is your MgO a small gap material) > Just a formal question. My MgO is an insulator. With Due Regards, Sonu Kumar Phd Student Indian Institute of Technology Delhi Delhi-110016 web:-http://www.iitd.ac.in/
