Hi, I am doing a tutorial example of calculation of the projected DOS in Ni. It produces the PDOS projected on S and D states, but not on P. There are no bound P valence states in nickel. Is that the cause for not having a P partial DOS?
States with P-symmetry component may be present in an empty band. Is there an option to produce the P-PDOS? Support information: this is from the help file INPUT_PROJWFC.txt In the collinear case and the non-collinear, non spin-orbit case projected DOS are written to file "filpdos".pdos_atm#N(X)_wfc#M(l), where N = atom number , X = atom symbol, M = wfc number, l=s,p,d,f (one file per atomic wavefunction found in the pseudopotential file) this is the head of the pseudopotential <PP_INFO> Generated using Andrea Dal Corso code (rrkj3) Author: Andrea Dal Corso Generation date: unknown Info: Ni 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.70000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 4S 1 0 1.00 2.00000000000 2.50000000000 0.00000000000 4S 1 0 0.00 2.00000000000 2.50000000000 0.00000000000 4P 2 1 0.00 2.40000000000 2.60000000000 0.00000000000 4P 2 1 0.00 2.40000000000 2.60000000000 0.00000000000 3D 3 2 9.00 1.60000000000 2.50000000000 0.00000000000 3D 3 2 0.00 1.60000000000 2.50000000000 0.00000000000 </PP_INFO> Thanks -- Eduardo Menendez Departamento de Fisica Facultad de Ciencias Universidad de Chile Phone: (56)(2)9787439 URL: http://fisica.ciencias.uchile.cl/~emenendez They did it! -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101111/c42c876b/attachment.htm