Thank you so much, Dr.Postnikov! Have a nice day!
Lily On Tue, Aug 2, 2011 at 12:30 AM, <[email protected]> wrote: > > Dear all, > > > > when we instruct to write the LDOS, we need give two energies,( in the > > manual, it says the energies of the range for LDOS integration, relative > > to > > the program's zero, i.e. the same as the eigenvalues printed by the > > program) What does this mean? > > The energy scale in question is the same as appears in DOS / PDOS > > > When I look up the output file, there > > are only 3 blocks which contain energy related information, > > the first one is the in each iteration, there are some Eharris and E_KS > > the second one is about the program energy decomposition , and the third > > one is the final energy. > > None of these... These are TOTAL energies > > > Where are the eigenvalues? > > In the .EIG file > > > what it means " the energies of the range for LDOS integration, > > relative to the program's zero," > > A number in the relevant scale which is printed out in .out file is > Ef(eV). If it is say -4.5 eV and you are interested inintegrating LDOS > through 2 eV of the highest occupied states you define the energy window > [ -6.5 : -4.5 ] > > Best regards > > Andrei Postnikov > >
