Dear Jose A. Torres
> In the examples you show probably the Kx,Ky mesh is
> not converged yet. (But it seems to me in any case
> that you are getting different expressions for a numerical
> "zero" for the current.)
My system is tunneling junction with insulated barrier. Can the Transiesta
calculation distinguish the tiny current?
Thank you again!
Sincerely,
Mengqiu
>>
>
> On Thu, 2010-06-17 at 13:04 +0000, CaiMeng-Qiu wrote:
> > Dear Jose A. Torres：
> >
> > Thank you very much again!
> > I also several questions for these.
> >
> >
> > >
> > >
> > > On Thu, 2010-06-17 at 11:54 +0000, CaiMeng-Qiu wrote:
> > > > Dear Jose A. Torres：
> > > >
> > > > Thank you much for your explanation in detail.
> > > >
> > > > >
> > > > > - Also choose a large enough number of points to
> > > > > describe the function T(E) properly! (it may
> > > > > have sharp peaks)
> > > >
> > > > Do you mean I should adopt the dense k-mesh and large value of
> > > > TSTBT.NPoints?
> > >
> > > Here I just mean a TSTBT.NPoints to be large enough.
> >
> >
> > In the TRANSIESTA-manual, it mentions:" In the case of tbtrans, the
> > k-point sampling has to be specified also using a kgrid_Monkhorst_Pack
> > block, and can differ from the sampling that was used in the
> > TRANSIESTA calculation. The convergence of the transmission function
> > with respect to the k sampling can be slower than the one for the
> > density matrix. This means that one may have to increase the number of
> > k-points used in tbtrans." Did it mean that we adopt the dense k-mesh
> > for the tbtrans calcualtion after the Transiesta calculation?
> >
> > I do find that, for the special TSTBT.NPoints, the varied k-mesh in
> > the xy-plane generate the changed current.
> > For examplefor the tbtrans calcultions:
> > v -1.0 eV
> > TSTBT.NPoints 1500
> > k-mesh 6x6x50
> > I=-3.17E-16
> >
> > where:
> > v -1.0 eV
> > TSTBT.NPoints 1500
> > k-mesh 6x6x70
> > I=-3.17E-16
> >
> > where:
> >
> > v -1.0 eV
> > TSTBT.NPoints 1500
> > k-mesh 7x7x60
> > I=-2.94E-16
> >
> > where:
> > v -1.0 eV
> > TSTBT.NPoints 1500
> > k-mesh 8x8x60
> > I=-3.59E-16
> >
> > If i should check both the k-mesh and TSTBT.NPoints for the
> > calculated current?
> >
> > Thank you in advance!
> >
> > Sincerely,
> >
> > Mengqiu
> >
> > >
> > > >
> > > > Generally, how much is it for the value of TS.TBT.NPoints?
> > >
> > > A few hundreds to a few thousand points.
> > >
> > > >
> > > > Thank you very much again!
> > > >
> > > > Sincerely,
> > > >
> > > > Mengqiu
> > >
> > >
> >
> >
> >
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