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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