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 > > 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: 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 > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > End of Pw_forum Digest, Vol 50, Issue 62 > **************************************** > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110829/b1af5de8/attachment-0001.htm