Respected Sir,
Thank you very much.
Here is the full information..
Compound - BaFe2As2
Space Group I4/mmm
a=b= 3.909 A
c= 13.2122 A
Ba= (0,0,0)
Fe= (0.5,0,0.25)
As= (0,0,0.3538)
I tried again with lesser K points as 2000 and as usual it is making kmesh
grid as 12x12x12.
Could you please suggest
Would the following line in makesupercell.m:
poso(:)=s.pos(i,:)+[i1 i2 i3]
be changed to:
poso(i,:)=s.pos(i,:)+[i1 i2 i3]?
for example the s.pos(1,:) of the loaded GaN is a vector like:
octave:2 s.pos(1,:)
ans =
0.000 0.000 0.500
and similarly the [i1 i2 i3]
You need spin-orbit coupling, but for a bonmagnetic compound you do NOT
need spin-polarization.
Am 21.05.2010 02:50, schrieb Harvey:
Dear WIEN2k users,
I am running a calculation about Bismuth surface state using a slab geometry.
But I am a bit confused about the spin polariztion and spin
Dear Wien2k users,
lapw5 gives the space distribution of the electron density (or potential).
Is it possible to get the similar distribution in the real space of the
gradient of the same values?
Thanks, Oleg Artamonov
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