[Pw_forum] error in pwcond.x calculations

[ErJun Kan]

Hi, Gabriele,

Thank you for your reply.

In your mail:
>From: Gabriele Sclauzero <sclauzer at sissa.it>
>Reply-To: PWSCF Forum <pw_forum at pwscf.org>
>To: ErJun Kan <erjunkan at mail.ustc.edu.cn>, 
PWSCF Forum <pw_forum at pwscf.org>
>Subject: Re: [Pw_forum] error in pwcond.x calculations
>Date:Mon, 09 Feb 2009 08:59:40 +0100
>
>
> ErJun Kan wrote:
> > Dear all, 
> > 
> > I have reduced the size of cell, it still does not work. 
> > what is the problem? thank you.
> 
> I think that pwcond was not programmed in order to work with ibrav=0. Why don't
you use an 
> orthorhombic cell type? You should be able to specify atomic positions of your
system also 
> with that ibrav.
I will try different ibrav to see the difference.

> 
> > $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
> > !and the pwcond.x calculation part:
> >  &inputcond
> >     outdir='./',
> >         prefixl='gan',
> >     prefixs = 'gan'
> 
> Another problem could be here: why do you specify the same prefix for both left
lead and 
> scattering region? Are you sure you understood the meaning of those prefixes? If
not, 
> please try to read some documentation and if it's still not clear you can ask to
this forum.
 In my case, I will use the same leads, but with different scattering region. The
only ambiguous point is whether the leads can be a semiconductor or insulator?

> 
> 
> >     tran_file='trans.gan1',
> >     ikind=1,
> >     iofspin = 2
> >     energy0=2.95d0,
> >     denergy=-0.1d0,
> >     ewind=3.d0,
> >     epsproj=1.d-6,
> >     nz1 =6 
> >  /
> >     1
> >     0.0  0.0  1.0
> >    20 
> > $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
> > For electric conductivity calculations, the error signals:
> > 
> >       k(    1) = (   0.0000000   0.0000000), wk =   1.0000000
> > 
> >  ngper, shell number =           211           62
> >  ngper, n2d =           211          211
> > Application 2036109 exit signals: Killed
> > Application 2036109 resources: utime 0, stime 0
> > 
> > Becasue the number of atoms is small now, I do not think the problem is
caused
> > by out of memory.
> 
> Sorry, but wouldn't it be nice if you sign your posts and provide affiliation?
(since this 
> is the netiquette of this forum). Thanks!
Sorry, I have supplied the informations. Thank you.
> 
> BTW, the name of Paolo is Paolo, not Palo...
> 
> Gabriele
> 
> 
> 
> -- 
> 
> 
> o ------------------------------------------------ o
> | Gabriele Sclauzero, PhD Student                  |
> | c/o:   SISSA & CNR-INFM Democritos,              |
> |        via Beirut 2-4, 34014 Trieste (Italy)     |
> | email: sclauzer at sissa.it                         |
> | phone: +39 040 3787 511                          |
> | skype: gurlonotturno                             |
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=============================================================
 Erjun Kan
 Department of Chemistry, North Carolina State University
 Raleigh, North Carolina, USA
 E-mail: erjunkan at mail.ustc.edu.cn  or
             ekan at ncsu.edu
=============================================================