Without details we cannot make any statement.
Only:
i) SMALL changes are possible due to different WIEN2k versions or some
parameters not mentioned in the paper.
ii) If there is "real" disagreement, either the authors of the paper or
you have made an error.
iii) Quoting: "the asymmetry paramet
Hello Wien2k users,
Consider a solid solution of KCl-CeCl3 system. KCl is fcc (Fm3m_225) whereas
CeCl3 is hexagonal (P63/m_176). In CeCl3, Ce occupies (1/3,2/3,1/4) and Cl
occupies (0.3866, 0.085,1/4). In KCl, K occupies (0,0,0) and Cl occupies
(1/2,1/2,1/2).
Now, we envisage a solid solu
Dear wien2k user,
I am doing monoclinic optimization option 7. I
have chosen uption 7, structure 15 and change as 1%. It has run upto 10
structure then it stopped with the following error message:
final_cal.vnsdn -> ./final_cal_mon__10.0_default.vnsdn
fina
On 07.04.2015 10:47, YOOSOO YI wrote:
The first question ... is it possible to calculate the electronic
structures of amorphous silicate oxides using WIEN2k?
...if I make a sufficiently large super cell which is
containing enough number of atoms that can ignore the boundary effect
due to the peri
Dear Gavin Abo sir,
Thanx for the valuable information. It would definitely help many users.
Thanking You,
Yours sincerely
Saurabh Samanta
Ph.D. candidate
Physics Dept.
NIT Raipur
On Tue, Apr 7, 2015 at 11:32 AM, Gavin Abo wrote:
> FYI, it looks like Intel is offering free software developmen
Hi, I have a question. I do my calculations on supercomputer. It is located on
one node 12 cores (processors).
If the number of k-points higher than the number of processors, as happens
parallelization
The first stage of parallelization goes on to-point to different processors.
The second stage g
Dear all,
I'm running Wien2k to calculate C 1s binding energy of diamond in order to
compare with experimental XPS data. All results obtained until now, using
several types of supercell, give me a similar result:
:1S 001: 1S -20.495384864 Ry
After conversion Ry -> eV : 278.8540
Yes, so, if you have 53 points and 5 cores, there will be 10k-points in each
core and at the end it runs the 3 remaining points in separate processors. In
all you will have 8 '.machine*' files.
De: wien-boun...@zeus.theochem.tuwien.ac.at
en nombre de Рид
Edit your .machines files do it "fits" well. For instance, for 5 cores and
53 k-pts use 11 11 11 10 10 before the ":" for each each host. Use test
para to check.
___
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.n
testpara - my tablet "corrected" my spelling.
___
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has se
I do not know what happened with my reply, but here it is again;
Yes, you are right; if after symmetry you have N k-points, lets say for example
53 k-points, and you use 5 cores, then the machine will run 10 k-points in each
core and after this it will 1 k-point in 3 cores.
But as Laurence Marks
Hard to believe.
Most likely you did not take the energy with respect to the Fermi energy ?
E-binding = E(1s) - EF
(and since EF in graphene/graphite is probably closer to zero than in diamond,
you find this difference).
Am 07.04.2015 um 14:43 schrieb Alexander Martins:
Dear all,
I'm runni
Dear wien2k experts,
I am doing optimization of monoclinic
structure. I am getting error.
Firsrt attempt: I did reduction of RMT of 9% in initialization
and give 1% change of mono clinic optimization. I got error in 11 th
structure.
Second
The imag part of epsilon can be plotted separately for spin-up/dn, but
the real part, coming from a Kramers-Kronig relation is defined only for
the total.
With unpolarized light you can measure anyway only the total absorption.
For "magneto-optical" effects, you need to consider also spin-orbit
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