> 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
