[Pw_forum] sample_bias of STM simulation

[Gabriele Sclauzero]

Dear Cao,

   the easiest reply would be: from the experiment (that you want to compare with).


HTH

GS

P.S:  A rule of politeness of this forum is to sign posts with your name and affiliation. 
Another one is not to quote unnecessary text from the forum digest in the new posts.
Please take a few seconds to read this before posting again:
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Il giorno 29/ago/2011, alle ore 05.11, Cao TF ha scritto:

> 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. 
> 
> 
> 
> ----您于 Sun, 28 Aug 2011 09:22:39 +0200 的来信中写到: ---- 
> 
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> > Today's Topics: 
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> > 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... 
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> > 
> > ------------------------------ 
> > 
> > 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. 
> > > 
> > > _______________________________________________ 
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> > > 
> > > 
> > 
> > 
> > -- 
> > Mohsen Modarresi, 
> > PhD student of Solid State Physics, Ferdowsi University of Mashhad, Iran. 
> > Phone +98-9133452131 
> > -------------- next part -------------- 
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> > 
> > ------------------------------ 
> > 
> > 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 
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§ Gabriele Sclauzero, EPFL SB ITP CSEA
   PH H2 462, Station 3, CH-1015 Lausanne







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