Dear Cao, The WaNT package could simulate coherent transport between two electrodes. In the Landuer-Buttiker formalism by increasing the bias voltage energy window opens and current increases. WaNT cna calculate current in the Landuer-Buttiker approach.
On Sun, Aug 28, 2011 at 8:11 PM, Cao TF <tfcao at theory.issp.ac.cn> wrote: > ** > Dear QE users > I want to get the STM image of hydrogen atoms adsorbed on graphene .So I > have to set the parameter "sample_bias" . How can I get it' value. Any > suggestions. Thanks in advance. > > > > ----?? Sun, 28 Aug 2011 09:22:39 +0200 ??????: ---- > > > > Send Pw_forum mailing list submissions to > > pw_forum at pwscf.org > > > > To subscribe or unsubscribe via the World Wide Web, visit > > http://www.democritos.it/mailman/listinfo/pw_forum > > or, via email, send a message with subject or body 'help' to > > pw_forum-request at pwscf.org > > > > You can reach the person managing the list at > > pw_forum-owner at pwscf.org > > > > When replying, please edit your Subject line so it is more specific > > than "Re: Contents of Pw_forum digest..." > > > > > > Today's Topics: > > > > 1. error in epsilon.x calculation (Mahdi Faqieh nasiri) > > 2. Re: error in epsilon.x calculation (Mohsen Modaresi) > > 3. Re: KPOINTS (sreekar guddeti) > > > > > > ---------------------------------------------------------------------- > > > > Message: 1 > > Date: Sat, 27 Aug 2011 03:32:45 -0700 (PDT) > > From: Mahdi Faqieh nasiri > > Subject: [Pw_forum] error in epsilon.x calculation > > To: "pw_forum at pwscf.org" > > Message-ID: > > > > Content-Type: text/plain; charset="iso-8859-1" > > > > Dear all, > > what means this error in epsilon.x calculation? > > > > CRASH > > > ?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > > ? ? ?task # ? ? ? ? 0 > > ? ? ?from grid_build : error # ? ? ? ? 2 > > ? ? ?non unifrom kpt grid > > > ?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > > > > ? > > Mahdi Faghih nasiri > > MSC, > > Guilan University, > > Rasht, Iran. > > -------------- next part -------------- > > An HTML attachment was scrubbed... > > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20110827/75058da1/attachment.html > **> > > > > ------------------------------ > > > > Message: 2 > > Date: Sat, 27 Aug 2011 03:47:54 -0700 > > From: Mohsen Modaresi > > Subject: Re: [Pw_forum] error in epsilon.x calculation > > To: Mahdi Faqieh nasiri , PWSCF Forum > > > > Message-ID: > > > > Content-Type: text/plain; charset="iso-8859-1" > > > > Dear Mahdi, > > Before ask a new question check the previous discussion. you should set, > > > > nosym = .TRUE. , > > noinv = .TRUE. , > > Best Rigards, > > > > On Sat, Aug 27, 2011 at 3:32 AM, Mahdi Faqieh nasiri > > wrote: > > > > > Dear all, > > > what means this error in epsilon.x calculation? > > > > > > CRASH > > > > > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > > > task # 0 > > > from grid_build : error # 2 > > > non unifrom kpt grid > > > > > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > > > > > > > > > Mahdi Faghih nasiri > > > MSC, > > > Guilan University, > > > Rasht, Iran. > > > > > > _______________________________________________ > > > Pw_forum mailing list > > > > <http://www.democritos.it/pipermail/pw_forum/attachments/20110827/75058da1/attachment.html> > Pw_forum at pwscf.org > > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > > > > > > > -- > > Mohsen Modarresi, > > PhD student of Solid State Physics, Ferdowsi University of Mashhad, Iran. > > > Phone +98-9133452131 > > -------------- next part -------------- > > An HTML attachment was scrubbed... > > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20110827/25ceeb4a/attachment-0001.htm > **> > > > > ------------------------------ > > > > Message: 3 > > Date: Sat, 27 Aug 2011 16:37:36 +0530 > > From: sreekar guddeti > > Subject: Re: [Pw_forum] KPOINTS > > To: > <http://www.democritos.it/pipermail/pw_forum/attachments/20110827/25ceeb4a/attachment-0001.htm> > pw_forum at pwscf.org > > Message-ID: > > > > Content-Type: text/plain; charset="iso-8859-1" > > > > @bhabya > > Respected Mr. Sahoo, > > > > > > > > > > how can one give the k points in nscf calculation (band structure ) of > > > > tetragonal phase (B10) > > > > > > > If by this you mean selection of kpoints along a path in the Brillouin > > zone(generally connecting the symmetry points), I would suggest two > options: > > 1. Use XCrysden (http://www.xcrysden.org/XCrySDen.html) . It has an > option > > for generating kpoints. > > 2. Write ur own recipe in your favourite language :D ... its fairly > simple. > > Make sure the format is consistent with that used in pwscf. > > > > PS: Its a suggestion that you start your mail with a polite address to > the > > community... just a suggestion... chill > > > > Sincerely, > > Sreekar Guddeti > > Undergraduate (5th year) > > Engineering Physics > > IIT Bombay > > India > > -------------- next part -------------- > > An HTML attachment was scrubbed... > > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20110827/2b4f2a90/attachment-0001.htm > **> > > > > ------------------------------ > > > > _______________________________________________ > > Pw_forum mailing list > > > <http://www.democritos.it/pipermail/pw_forum/attachments/20110827/2b4f2a90/attachment-0001.htm> > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > End of Pw_forum Digest, Vol 50, Issue 62 > > **************************************** > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Mohsen Modarresi, PhD student of Solid State Physics, Ferdowsi University of Mashhad, Iran. Phone +98-9133452131 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110829/25f1dcf5/attachment-0001.htm
