or one of the Ni atoms such that the
integration of the corresponding DOS curve until the Fermi level gives
around 10 electron.
Thanks for you help.
Regards,
Alex
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"? I found only polymorphism and
polymorphs.
Thanks.
Regards,
Alex
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Dear all,
Anybody could kindly explain me what below sentence means and how it could
be true?
"Any gain in the d-p orbitals bond energy is accompanied by a loss in
absolute value of exchange energy."
Thanks,
Alex
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value
of exchange energy."
Now, I was wondering how this sentence is true? or what is the relation
between the gaining in d-p orbital bond energy and losing the exchange
energy?
Thanks and regards,
Alex
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ot;3d" orbital of the central atom is split up
due to the crystal filed effect of the other 12 Ni atoms around?
Thanks,
Alex
On Fri, May 26, 2017 at 7:59 AM, Fecher, Gerhard <fec...@uni-mainz.de>
wrote:
> The point group of fcc Ni in the magnetized case (along the easy axis
Dear Wien2kuser,
Would you please let me know what the energy ordering of the Ni-3d sub
orbitals (dxz, dyz, dxy, d(x2-y2), dz2) is in the Ni FCC crystal structure?
If am I am not wrong the point group symmetry of the Ni in the FCC
structure is D3d.
Thanks.
Regards,
Alex
Ni. Then without
optimization of the system I calculated the magnetization of the atoms in a
spin-polarized manner.
Best regards,
Alex
On Tue, Apr 25, 2017 at 3:56 PM, Laurence Marks <l-ma...@northwestern.edu>
wrote:
> If the atoms are supposed to be the same by symmetry, if you hav
in
calculations so that, they are fine and I still can call them identical
atoms, OR, there is a problem in my calculations and you also expect to get
identical magnetization for them?
Thanks for your response.
Regards,
Alex
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applying for a certain atom position. I assume
that these
matrices contain the desired information, but I unfortunately have no clue
how
to use them. If there is anybody who knows how to solve this problem I would
really appreciate your help.
Thanks in advance,
best regards,
Alex
Dear All,
I am using Wienk-2012 version and my structure is triclinic which does not even
complete one cycle as it crashes in the lapw1 with error no energy limit found
for L = 0. It doesn't even specify for which of the atoms this occurs. I have
searched the mailing list and tried every
have the wrong spacegroup.
N.B., as a general rule I suggest looking at the struct file with
a
viewer. In far too many cases bad structures is is the source of
problems. Xcrygren is OK although I prefer Atoms and there are a few
others on the web.
On Fri, May 31, 2013 at 11:34 AM, Alex Animalu ib
: [Wien] LAPW Crashes-Please help
And it is obviously wrong, as I said, unless atom Pt3 has 50% occupancy.
On Fri, May 31, 2013 at 2:34 PM, Alex Animalu ib...@yahoo.com wrote:
Dear Lawrence,
I used an XRD data from experiment. The space group they gave is P-1 (sg.
No. 2). Please, your help
and is willing to share it with me, it will be
highly appreciated.
Thank you very much in anticipation for your help.
Alex.___
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http://www.moulin-de-bezon.com/wf/q56uhkq6nj9gzx2ibf.jh?zx4xw7f2e1j7jwsh8v4bxm50krAlex
Animalu2/28/2013 5:47:35 AM
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Dear Wien2k Users,
Pls,
I am new to wien2k. I have successfully done a converged
self-consistent calculation for ZrO2. Now, I need the carrier density
(concentration) of the system. I know that lapw5 calculates charge density
and other information are in *.scf. Please, help me by guiding me to
Dear Wien2k Users,
Pls, I am new to wien2k. Kindly advise me on how to obtain or where to find the
carrier density in the output from Wien2k calculations.
Thanks in advance for your help.
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Dear Wein2k users,
Please, I would want to draw a local coordinate of FeTe with 2 Fe and 2 Te per
unit cell. Assuming their respective positions are as follow:
Fe1:
0.8? -0.4?? 0.4
0.0? 0.7? 0.7
-0.5? -0.5? 0.5
Fe2:
-0.4? 0.8? 0.4
0.7 0.0? 0.7
0.5? 0.5? -0.5
Te:
1 0 0
0 1 0
0 0 1
Te2:
-1 0 0
0
?? 0.02669?? 0.58630?? 1.23288 -48.67821
?? 0.0?? 0.05339?? 0.58630?? 1.54108 -48.67853
?? 0.03082?? 0.05339?? 0.58630?? 1.57190 -48.67841
?? 0.06164?? 0.05339?? 0.58630?? 1.60272 -48.67849
?? 0.09247?? 0.05339?? 0.58630?? 1.63354 -48.67843
?
Thank you very much in anticipation for your help
Alex
0.02669 0.58630 1.20206 -48.67819
0.46234 0.02669 0.58630 1.23288 -48.67821
0.0 0.05339 0.58630 1.54108 -48.67853
0.03082 0.05339 0.58630 1.57190 -48.67841
0.06164 0.05339 0.58630 1.60272 -48.67849
0.09247 0.05339 0.58630 1.63354 -48.67843
Thank you very much in anticipation for your help
Alex
Dear Wien users,
I am running Wien2K for SCF calculations on URu2Si2. After completing SCF
calculations, I would like to run LAPW1 and LAPW2 and then export the
case.energy and case.output1/output2 files into another program in which I
could do analysis on the energy eigenvalues. However, as I am
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