Dear PWscf Users, I 've used projwfc.x post processing code to find the partial DOS. The second collunm of pdos_tot (dos(E)) agrees with the DOS obtained by dos.x PP , the third collumn (pdos(E)) is the sum of all ldos (from files like f.pdos_atm_4(C)_wfc_2(p)). I was confused to find discreapency of this values. What is the reason of such problem?
I want to separate the contribution of pi and sigma from the DOS of my structure. What value of the total DOS should I use for comparison? Thank you, O.Sedelnikova -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091203/31b61a73/attachment.htm
