Dear Saptrishi, Have u done nscf ??
for PDOS you have to do the three things first do scf second do nscf (with nbnd option ) third run the projwfc.x and for the plottings of files like *pdos_atm#1(Zn)_wfc#2(s)* u can use gnuplot etc. for the analysis u can read the forum and i am pasting one of the explanation for you On Gio, Settembre 4, 2008 05:31, wangqj1 wrote: >* *>* Dear all *>* After I used projwfc.x ,I got the pdos of every atom ,but I don't *>* know the signification of the following characters of *>* pdos_atm#1(Zn)_wfc#1(d) and pdos_atm#1(Zn)_wfc#2(s). * >* pdos_atm#1(Zn)_wfc#1(d) *projected dos of atom number 1 (Zinc) wavefunction number 1 (d-orbital) >* pdos_atm#1(Zn)_wfc#2(s) *projected dos of atom number 1 (Zinc) wavefunction number 2 (s-orbital) Each file contains 3 + (2l+1) columns, where l is the angular momentum of its specific wavefunction. The first column is the energy. The second and third are the total spin up and spin down dos; where "total" means its summed over all values of m; than you find the projected dos for each value of m, up and down, one at a time. e.g. for a p orbital you have p_x, p_y and p_z orbitals: # E(eV) ldosup(E) ldosdw(E) pdosup(E) pdosdw(E) pdosup(E)... energy [sum_xyz p up] [sum_xyz p down] [p_z up] [p_z down] [p_x up]... I hope I was clear, regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ <http://people.sissa.it/%7Epaulatto/> =================================== for more help. please provide your input file. In that case , people may be able to help you more take care, Dev, Univeristy of Delhi . On Wed, Oct 14, 2009 at 10:06 PM, Shaptrishi Sharma <sh.shapt at gmail.com>wrote: > Hi QE Users, > > I want to calculate the projected density of states for my system in > quantum espresso. I have already calculate band structure . However honestly > speaking I ahve not understood the concept of projectd density of states. > Can anyone please give me some links and ideas about PDOS. Also how to > calculate PDOS from band structure. I tried by running projwfc.x still I > did not get my result. > > Thanks > > SS > > _______________________________________________ > 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/20091014/d0ee6f25/attachment.htm
