To clarify this:
Yes, there is a line shift by nuclear quadrupole interaction, and,
depending on the size of the EFG, it can be significant for the
determinatation of chemical shift or even Knight shift. It appears in
perturbation theory beyond first order, which describes the familiar
This is a question to NMR-experimentalists. They usually know how they
obtain the CS and quadrupol splitting from their experimental data.
I don't think the quadrupole moment influences the value of the CS.
On 11/22/2017 11:24 AM, sandeep Kumar wrote:
Dear Professor Peter Blaha and Dr. Robert
Dear Professor Peter Blaha and Dr. Robert Laskowski,
It is known that quadrupolar nuclei such as 17O the resonance frequency is
a combination of the chemical shift and the isotropic quadrupole coupling
(goes like Cq^2/w0, Cq is the coupling and w0 is the Larmor frequency) and
for a perfectly
No, the total energy has not been implemented. Only the potential.
Am 07.07.2016 um 02:37 schrieb Wen Fong Goh:
Dear wien2k developers,
I would like to know does the wien2k calculation with spin scaling (xc1)
give a consistent total energy value? I looked up the subroutines in
SRC_lapw0,
On 03/17/2016 02:54 PM, Santu Baidya wrote:
> There is module kpath to plot the energy bands coloured by the
> expectation value of the spin along [001]:
>
> " Error: Problem opening input file wannier.spn Error on node 0:
> examine the output/error files for details"
>
> Can anyone please help
Dear Prof. Blaha and WIEN2K users,
I have a question regarding physics. We tried to do a calculation for an
organic(p-type)-inorganic(n-type) interface for p-n junction photodiode.
First we did a calculation for organic part, then the inorganic part and
finally both together. All three of them
Dear Rishi
Indeed, WIEN2K provides numbers with 4 digits however it does not mean that the
value is accurate up to 4 digits.
The accuracy will depend on:
- the convergence criteria you are using.
- the RMTÂ you are using. Indeed the magnetic moment for each atom is estimated
inside the
Dear wien users
I am unable to know that what is accuracy of magnetic moment calculated by
wien2k package. Is it true that its accuracy is not up to .0001
Please help me regarding this.
I will be highly obliged. Thanks in advance.
kind regard
Dr R P Singh
Dear user
I switched to new work place in another lab with different internet
settings. when i wrote w2web in terminal, i received the following message
(w2web server started, now point your web browser to
http://msajjad:7890), same a before.
When I opened the address (http://msajjad:7890), it is
It seems, Wien2k is running on your local machine? My guess is, that you
changed the name of your machine ('msajjad') when you moved and should
setup w2web new.
If Wien2k is not running on your local machine there is probably now a
firewall between your new place and the machine running
Dear Pieper
Thank you for your response. I build new w2web after removing the old one,
and now it is working.
Kind Regards
M. Sajjad
On Wed, May 7, 2014 at 6:09 PM, pieper pie...@ifp.tuwien.ac.at wrote:
It seems, Wien2k is running on your local machine? My guess is, that you
changed the
Forget the case_1, ..2,... files. These are intermediate files during force
optimization.
As you said, you will get final case_abc_1.scf, ..2,.. files. They should have
small forces (check it out)
and have optimized internal positions. These files (energies) and the
corresponding struct
Sir,
Thank you Sir. Thank you very much for your response.
with regards,
On Wed, Mar 12, 2014 at 11:47 AM, Peter Blaha
pbl...@theochem.tuwien.ac.atwrote:
Forget the case_1, ..2,... files. These are intermediate files during
force optimization.
As you said, you will get final
You cannot expect that a,b,c is correct when you fix atomic positions
(which are allowed to vary according to symmetry). But without doing
these calculations (or at least checking how large are the forces in
your best structure) one cannot say anything.
On the other hand: I do not know if the
Sir,
The forces in our fully optimized structure is less than 3mRy/a.u. per
atom...also we have done coordinate optimization by taking fully optimized
lattice parameters..
Yes...we have not done the simultaneous optimization of lattice parameters
and atomic coordinates...while we have
How large are the forces during the vol,ca,ba optimization (before you
have done a final optimization) ?
I do not know anything about the specific material or details of your
results or the VASP calculations. How should I guide you ?
I only know that technical one must optimize ALWAYS
Dear wien2k users,
We have simulated structural, elcetronic properties and cathode
characteristics (in terms of voltage) of a Li based material. When we
extract some Li ions from the parent compounds and optimize its volume and
lattice parameters, we have obtained a decrements in volume.
Dear wien2k users,
I have a query regarding volume optimization in wien2k. Option 1
optimizes the volume by keeping a:b:c = constant. Now my question is:
in which case this Option 1 is applicable?...is it only applicable for
cubic symmetry?
Any response in this regard will be helpful for
I have a query regarding volume optimization in wien2k. Option 1
optimizes the volume by keeping a:b:c = constant. Now my question is:
in which case this Option 1 is applicable?...is it only applicable for
cubic symmetry?
You can use it for any crystal. Very often, the total energy will
Dear Stefaan Cottenier Sir,
Thank you very much for your response. We got our answer.
with regards,
On Wed, Jun 19, 2013 at 3:03 PM, Stefaan Cottenier
stefaan.cotten...@ugent.be wrote:
I have a query regarding volume optimization in wien2k. Option 1
optimizes the volume by
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