[gpaw-users] some question about GPAW

[Wei-Bing Zhang]

Dear all



I am trying to do some calculations using GPAW. But I found something which
I can’t understand fully.

1) On the webpage
https://wiki.fysik.dtu.dk/gpaw/tutorials/bandstructures/bandstructures.htmlthere
is a sentence “One should note that as GPAW only works with
orthorhombic cells …..”.

Does this means one has to use orthorhombic cells in the calculations??  I
use a non-orthorhombic cell for surface calculation with GPAW, but the code
didn’t complaint.  I want to know whether the results including energy and
geometry obtained using non-orthorhombic cell in GPAW is valid or not???

2) On the webpage
https://wiki.fysik.dtu.dk/gpaw/documentation/xc/vdw.html#doing-a-van-der-waals-calculation

I found the “vdw = FFTVDWFunctional(nspins=1, verbose=True)”. It seems that
there is a keywords “nspin”, which should control spin polarized or spin
paired calculations. However, in the newer version GPAW, I can’t find a
keyword relate to spin polarized calculations. I want to know whether the
new version off vdW xc can treat the spin polarized calculations or not??



Thanks and Best Wishes



Wei-Bing Zhang
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://listserv.fysik.dtu.dk/pipermail/gpaw-users/attachments/20110330/ecb22010/attachment.html