[gpaw-users] dense k point sampling

[Kristian Sommer Thygesen]

Hi

You should not do at sc DFT calculation using 200 k points. It should be possible to specify the k points in the transmission calculator based on an LCAO Hamiltonian obtained from a coarse sampling.

Best regards
Kristian
________________________________________
From: gpaw-users-bounces at listserv.fysik.dtu.dk [gpaw-users-bounces at listserv.fysik.dtu.dk] on behalf of Sylvain Tricot [sylvain.tricot at univ-rennes1.fr]
Sent: Thursday, November 07, 2013 4:14 PM
To: gpaw-users at listserv.fysik.dtu.dk
Subject: [gpaw-users] dense k point sampling

Dear gpaw-users list,

We are currently computing transmission coefficient maps on Fe(001) (12
layers including both principal layers and scattering region).
Calculations are done at no bias voltage. Results are fine for now and
transmission maps very similar to what is reported in the litterature
are found.

BUT, very fine structures are expected in the transmission maps. Those
structures could only be observed by significantly improving the number
of k points.
Typical k points meshes found in the litterature are about 200x200x1.
But I cannot figure how such a dense k-grid could be possible since when
setting kpts=(24,24,1) in our example, the cluster computer is asking
for the whole 40GB of ram.

So my questions are:
Is there an implemented way in GPAW to achieve such dense k-point
sampling using the transport calculator ?
Is it possible to split the calculation in smaller parts which would
compute only a given set of k-points, store them, and then reconstruct
the whole brillouin zone ?

Thanks in advance for any thoughts and help.

--
Sylvain Tricot
Ingénieur de Recherche
Institut de Physique de Rennes - UMR 6251
Département Matériaux/Nanosciences
Université de Rennes I
Campus de Beaulieu
Bat 11E
35042 Rennes Cedex - France

tel: +33 (0)2 23 23 69 06

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