[gpaw-users] recalculating IV curve with finer energy grid

[jingzhe Chen]

Hi Po-Hao,

        It it can be done with the analysis function. Lead_restart and
scat_restart only means you use an previous hamiltonian to start
the sc calculation, so they are not the things you want.

       Just set analysis_mode=true in the keywords setting and
use the analysis function, it is introduced in the wiki.

        Best.
        Jingzhe


On Sat, Jun 21, 2014 at 5:31 AM, phchang <phchang at physics.udel.edu> wrote:

> Dear gpaw-uers,
>
>     I'm trying to calculate IV curve for a GNR related system.
> It's a rather large device involves around 660 atoms.
>  My script is as follows
> ===========================
> atoms = io.read('bNpT_off.traj')
> atoms.cell=[(H,0,0),(0,W,0),(0,0,L)]
> atoms.center()
> atoms.pbc=(0,0,1)
>
> pl_atoms1 = range(101)       #3 layers
> pl_atoms2 = range(555, 656)
> pl_cell1 = (H, W, 7.3830037)
> pl_cell2 = pl_cell1
>
> t = Transport(h=0.2,
>               analysis_mode=True,
>               xc='LDA',
>               basis='szp(dzp)',
>               kpts=(1,1,1),
>               occupations=FermiDirac(0.1),
>               mode='lcao',
>               poissonsolver=PoissonSolver(nn=2, relax='GS'),
>               txt='gnr_pore_test.txt',
>               mixer=Mixer(0.1, 5, weight=100.0),
>               pl_atoms=[pl_atoms1, pl_atoms2],
>               pl_cells=[pl_cell1, pl_cell2],
>               pl_kpts=(1,1,10),
>               guess_steps=1,
>               fixed_boundary=False)
> atoms.set_calculator(t)
> t.calculate_iv(0.2,10,0)
> ======================
> After the calculation is done.
>
> I notice that the default parameters for energy range is not fine enough to
> capture the feature around fermi level.
> Is it possible to re-calculate the whole I-V with different number of
> energy grid for transmissions.
> like,
>               plot_energy_range=[-0.2,0.2], #
>               plot_energy_point_num=101, #
>
> without redoing all the SC calculations?
>
> I've tried through couple of restart keywords such as
> lead_restart and scat_restart, but none of them works
> Thanks!
>
> Best regards,
> Po-Hao
>
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