Dear Hai-Ping, > Basically, both PWCOND and WANT are post-process tools for analyzing > conductance and complex bandstructure. Is it right ? > While i donot know much the differenc between them, though i read some > seminal papers about MLWFs and NEGF techniques used in WanT package. >
a small aside note: the complex band structure calculation is performed only by PWCOND, which then solves the scattering problem for the system under study and evaluates the transmittance (as you can find better explained in the papers cited by Andrea). WanT solves the same problem but using the "maximally localized" Wannier function basis + a matrix green function approach (no need here for the complex band structure) a short description of the difference between the two approaches can be also found in a previous post to this forum http://www.democritos.it/pipermail/pw_forum/2006-January/003479.html cheers Andrea -- Andrea Ferretti National Research Center S3, CNR-INFM ( http://s3.infm.it ) Dipartimento di Fisica, Universita' di Modena e Reggio Emilia Via Campi 213/A I-41100 Modena, Italy Tel: +39 059 2055301 Fax: +39 059 374794 E-mail: ferretti.andrea at unimore.it URL: http://www.nanoscience.unimo.it Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html On Wed, 13 Sep 2006, lan haiping wrote: > Dear all, > > Basically, both PWCOND and WANT are post-process tools for analyzing > conductance and complex bandstructure. Is it right ? > While i donot know much the differenc between them, though i read some > seminal papers about MLWFs and NEGF techniques used in WanT package. I > tried to dig out the Doc for PWCOND , but failed . Would you please give me > some hints and help ? > > Regards, > > Hai-Ping >
