Sorry for continuously correcting myself... I realized that some PP on the website have atomic wavefunctions corresponding to atomic levels with occupations = 0 (see Au, for instance)... so I don't understand the logic for printing or not the wfcs in the PP file.
GS Il giorno 12/nov/2010, alle ore 09.41, Gabriele Sclauzero ha scritto: > Dear Eduardo, > > I think that the PP you are using does not include the 4p wavefunctions > <PP_HEADER> > 0 Version Number > Ni Element > US Ultrasoft pseudopotential > T Nonlinear Core Correction > SLA PW PBE PBE PBE Exchange-Correlation functional > 10.00000000000 Z valence > -72.87827664100 Total energy > 0.0000000 0.0000000 Suggested cutoff for wfc and rho > 2 Max angular momentum component > 1203 Number of points in mesh > 2 6 Number of Wavefunctions, Number of Projectors > Wavefunctions nl l occ > 4S 0 1.00 > 3D 2 9.00 > </PP_HEADER> > > probably because the 4p states have 0 occupation and the ld1.x code stores in > the PP file only atomic wavefunctions with occupation > 0. Hence the > projections on the 4p atomic wavefunctions cannot be computed because they > are not available to the code. > However, I think that the 4p wavefunctions are still computed by ld1.x when > generating the PP, since there are beta projectors on the l=1 channel (grep > BETA inside the PP file). You could try to modify the default behavior of > ld1.x so that it will include those wavefunctions in the PP. Then the > projection code should detect them in the PP data and compute the additional > projections. > > > HTH > > GS > > Il giorno 11/nov/2010, alle ore 21.45, Eduardo Ariel Menendez Proupin ha > scritto: > >> 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! >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum > > > ? Gabriele Sclauzero, EPFL SB ITP CSEA > PH H2 462, Station 3, CH-1015 Lausanne > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum ? Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101112/7caa98c7/attachment-0001.htm
