Dear Wien2k users
Can anyone tell me how to calculate the ionic charge for an atom inside
unitcell?
I will give you an example which is published on PRB
PHYSICAL REVIEW B 79, 054510 (2009)
They have calculated Ionic charge and Bader charge for individual
atoms in the compound LaOFeP which is
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on it. I will be glad if someone can solve my
problem.
Best wishes
--
M. P. Ghimire
NIMS, Japan
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A magnetic material above the Curie/Neel temperature is usually still
spin-polarized, i.e. the atoms have localized magnetic moments, only
the long range order is lost and the moment may fluctuate,.
The best simulation in a static bandstructure approach would probably be
using a big supercell
We have seen that there id a problem in the interstital region.
You cannot fix it without:
repeating the calculations from the beginning
follow the advise given earlier (SO)
eventually increase the PW factor in case.in0(_grr) from 2 to eg. 4
Most importantly: Once the density is wrong (for
Something happened when initializing spin-orbit.
I recommend to run dstart and start over again.
Am 22.02.2012 06:01, schrieb Madhav Ghimire:
Dear Peter Blaha and wien users,
I am trying to run one magnetic systems which is half-metallic in its
ground state. I tried to carryout its DOS
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Why don't you test supercell and see what comes out.
R lattices will be converted into a 3x larger H cell by supercell.
And using this H cell, you can then add vacuum,. as you want.
Am 22.02.2012 12:57, schrieb arqum hashmi:
Dear Prof Blaha and Wien2k users,
i am working on rhombohedral
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The most flexible way is the structeditor in WIEN2k which allows also to
create a [012] plane.
(be sure, you know wether this plane is with respect to R or H axis !!!)
But this requiresoctave (and dx) and a little playing around
Am 22.02.2012 14:29, schrieb arqum hashmi:
Thanks a
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Thank you. This seems to be an interesting issue, I will try it.
El 12/02/12 14:44, Peter Blaha escribi?:
mBJ is too weak to act sufficiently on the localized 4f states.
So most likely mBJ + U gives the better solution, but probably the U
should be smaller than in LDA+U, because mBJ already
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