[Pw_forum] sample_bias of STM simulation

[Cao TF]

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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>    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" 
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> 	
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> 
> 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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> 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
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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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