Reduce the Be-RMT to eg. 2.2 or 2.0
On 11/22/2017 08:10 AM, Dr. K. C. Bhamu wrote:
This problem is about "LAPW2: semicore band-ranges too large" not for
band gap too large it was by mistake.
I went through the FAQ
[http://susi.theochem.tuwien.ac.at/reg_user/faq/qtlb.html] and mailing
list an
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 symme
Dear Wien2k community,
Greetings !
Is there a recommended version of the Intel compilers and MPI to use
with Wien2k ?
Thank you !
Best wishes,
Luis
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http://zeus.theochem.
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
Yes, I agree the current parabolfit programs has a couple of problems:
a) For the 4D-case, it would work only with variations of angle alpha,
not beta or gamma. I've therefore added an option -a/b/g which lets you
select which angle you want to consider in the 4D fit.
b) Yes, the scf selectio
Here is the parabolfit_lapw file attached.
On 11/18/2017 01:37 PM, Lyudmila wrote:
18.11.2017 15:21, Lyudmila wrote:
Better try and find the place in parabolfit that determines which part
of the output should be rewritten in the ZrO2.ene and ZrO2.latparam. I
think that this line should be chang
Estimado Luis,
You need a recent compiler for the WIEN2k 17.1
As researcher you can get a free licence
NaCl U2
Pablo
De: Wien en nombre de Luis Ogando
Enviado: miércoles, 22 de noviembre de 2017 05:02:54 a. m.
Para: A Mailing list for WIEN2k users
Asunto: [Wien
¡ Gracias Pablo !
I hope do not find any problem with the last version.
Thank you again,
Luis
2017-11-22 15:07 GMT-02:00 delamora :
> Estimado Luis,
> You need a recent compiler for the WIEN2k 17.1
> As researcher you can get a free licence
>
> NaCl U2
>
> Pablo
> ---
Students, Classroom Educators (Professors), and Open-Source Contributors
might be able to get a free license for some Intel tools:
https://software.intel.com/en-us/parallel-studio-xe/choose-download
For WIEN2k, I believe commercial researchers have to buy a commercial
license. Professors doin
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