Either the language is wrong or your Question/Conclusion is wrong
I suggest to read and understand -- besides the Wien2k manual -- also some
basic textbooks on the subject, for example
Richard Martin, Electronic structure, Cambridge
Jürgen Kübler, Theory of itinerant electron
I hope you agree that Pt is paramagnetic
I did two calculations for Pt, one was spin polarized the other not.
The results are identical, no resulting magnetic moment (indeed, I started with
one in the spin polarized case), did I play a trick or did Wien2k play a trick ?
but may be Wien2k can not
Huh?! This is not right.
---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Partner of the CFW 100% gender equity proje
Dear wien users
The orbital potential in DFT+U and EECE for localized orbitals will be
included only inside the atomic spheres .
To include these localized orbitals, we need a value for energy cut off
larger than -6 Ry (maybe -2 Ry ).
Is it the only way to include the localized orbitals in the a
Dear Bhamu
In the present case, you are dealing with Ag+ ions and thus a d10
electronic configuration for silver.
In such a case applying a Hubbard correction will mainly lead to correct
the position of the Ag(4d) states which are all occupied and below the
O(2p) band. It should not affect s
Dear experts
I did a calculation for hexagonal AgAlO2 and found that if I do first PBE+U
and then apply mBJ+ U, it give smart band gap value which is very close to
experimental band gap.
But I do not know whether we can apply this U twice or not.
The DFT+U calculation underestimates and only mBJ s
Thank you All for your contributions to enrich the subject .
>From the beginning, I was convinced with the statement of prof Blaha, But
when you find in literature some work where they simulate the paramagnetic
state by the non-spin-polarized calculation this causes a troube.
On this base, I need
Just to add one more point to this funny discussion, the term
"paramagnetic" is sometimes used in the DFT litterature in an improper way.
It could clearly lead to misunderstanding for researchers who do not
know so much on how magnetic properties could evolve with temperature
and applied magne
How do you distinguish a diamagnetic, a paramagnetic, a ferromagnetic, and an
antiferromagnetic state.
Think !
This will answer your question, hopefully.
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have
In the paramagnetic state, as Prof. Blaha says, the atoms still have magnetic
moments but they are randomly oriented. This arises when the thermal energy is
sufficient to overcome the spin-spin coupling. I would expect a calculation on
Gd at 0K to give you a ferromagnetic state with very small s
10 matches
Mail list logo
