Dear Linh, thank you for your suggestions. cheers,
G. On Fri, Mar 5, 2010 at 10:16 AM, Ngoc Linh Nguyen <nnlinh at sissa.it> wrote: > Gianluca Giovannetti wrote: > > what are the labels wfc#1(s),wfc#2(p),wfc#3(d),wfc#4(s),wfc#5(p) > > standing for? > The labels stand for the order of the valence orbitals that is associate > with definitions in Pseudo Potential file for each atom. > > > are the d states in fese.pdos_atm#1(Fe1)_wfc#3(d)? > > > yes, they are > > inside the latter file i found: > > > > # E (eV) ldosup(E) ldosdw(E) pdosup(E) pdosdw(E) pdosup(E) > > pdosdw(E) pdosup(E) pdosdw(E) pdosup(E) pdosdw(E) pdosup(E) > > pdosdw(E) > > -20.000 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 > > 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 > > 0.000E+00 > > -19.999 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 > > 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 > > 0.000E+00 > > -19.998 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 > > 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 > > 0.000E+00 > > -19.997 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 > > 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 > > 0.000E+00 > > [...] > > > > Are the colums distribued this way > > > > energy total up total down z2 up z2 dn xz > > up xz down yz up yz down x2-y2 up x2-y2 > > down xy up xy dn ? > > > You can see the format of PDOS output files in: > http://www.quantum-espresso.org/input-syntax/INPUT_PROJWFC.html#id689269 > > Good luck. > > Linh > > > > > > > > > > > ------------------------------------------------------------------------ > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100305/e623828e/attachment.htm
