Then I would even apply a U for O-p and shift them down.
An alternative is to use "mBJ + U", which will shift the 5d and O-p
states properly, while the U will shift the localized 4f states.
Am 25.06.2012 22:04, schrieb Hena Das:
> Dear Prof. Peter Blaha,
>
> Yes for lanthanides, the 5d states ar
In this case, Mr. Robert Laskowski should know how old is the orb package
in Wienncm. I think that we changed also something in one of the lapw
scripts.
On Mon, 25 Jun 2012, Hena Das wrote:
> Yes, I am using Wienncm code.
>
>
> From: wien-bounces at zeus
Dear Prof. Peter Blaha,
Thank you for your suggestions.
Regards,
Hena
From: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at
zeus.theochem.tuwien.ac.at] on behalf of Peter Blaha
[pbl...@theochem.tuwien.ac.at]
Sent: Monday, June 25, 2012 4:34
I vaguely remember that around 2006, we changed something such that it
should work, but I am not sure. If this is true, it could be that these
changes were not included in the orb package of the NCM code (you are
mentioning non-collinear spin configuration, right?).
F. Tran
On Mon, 25 Jun 2012, P
I know that Pavel Novak programmed orb so that it can read more l-values
per atom. However, I've never tested this myself because I believe there
is no physics in it. In other words: I do not know an atom where it
makes sense to put a U for d and f states. For lanthanides the 5d
density will be
Yes, I am using Wienncm code.
From: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at
zeus.theochem.tuwien.ac.at] on behalf of tran at theochem.tuwien.ac.at
[t...@theochem.tuwien.ac.at]
Sent: Monday, June 25, 2012 4:00 PM
To: A Mailing list for
Dear Prof. Peter Blaha,
Yes for lanthanides, the 5d states are delocalized and situated at the
conduction region. I just want to vary the hybridization between O-p states and
5d states by giving a rigid sift of the 5d states away from the fermi level. In
order to do so I applied a U at the 5d s
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his error.
Thanks in advance
Jameson Maibam
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the cause of this error.
please help
thanks in advance
Jameson Maibam
Assam University
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and never end.
Please help.
Jameson Maibam
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estions.
Best,
Hena
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On 25.06.2012 08:12, susanta mohanta wrote:
> we are facing a strange kind of problem in 3*3*3 (2*2*2 case
> also)supercell calculation of
> antiferromagnetic Cr. The system shows an error like this
>>stop error
> error: command /home/mishra/wien2k/lapw2 uplapw2.def failed
> 2.808u 0.184s 0
ards
Susanta
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