[gpaw-users] Jellium slabs in PW mode do not work?

[Mikkel Strange]

Dear Rasmus,

thanks for pointing this out.
I'm afraid that GPAW can only do grid mode calculations for jellium systems (except for bulk system where plane wave mode should also work). 
I think the reason why it does not work in PW mode is that it "throws away"  the  density profile specified in the 
JelliumSurfacePoissonSolver.

Can you do the calculations in grid mode, or do you need the PW basis?

In any case, at least an error message when trying to use PW would nice :-)

Best Regards,
Mikkel


________________________________________
From: gpaw-users-bounces at listserv.fysik.dtu.dk [gpaw-users-bounces at listserv.fysik.dtu.dk] on behalf of Rasmus Karlsson via gpaw-users [gpaw-users at listserv.fysik.dtu.dk]
Sent: Tuesday, April 19, 2016 1:08 AM
To: gpaw-users
Subject: [gpaw-users] Jellium slabs in PW mode do not work?

Hi gpaw-users,
I am doing some work on adsorbates on jellium slabs, and have tried to
do that in GPAW. The examples on the web page work OK, and I ran
a few calculations with slabs and adsorbates on the slab. However,
when I became interested in plotting the density differences, I noticed
that there wasn't any density in the regions I expected.

It turns out that if you run e.g. the examples here:
https://wiki.fysik.dtu.dk/gpaw/tutorials/jellium/jellium.html in grid
mode, everything works OK. If you switch to PW mode, everything also
works without fail, but plotting Fig2 there shows that the density is
just 0 throughout the cell.

What is going on here? Am I correct in saying that jellium calculations
do not work in PW mode? If so, why is that?

Thanks,
Rasmus
--
Rasmus Karlsson, PhD
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