Dear Prof. Blaha and Marks,
Thanks for your kindly reply. Yes, as you said the 2x2x2 super cell
containing 32 atoms takes time as n^3. After, x lapw1 -band -c -up was
over, the error file uplapw1.error goes empty automatically.
regards,
venkatesh.
___
You missed an important comment:
CoSb3.scf::GAP :0.0502 Ry = 0.683 eV (provided you have a
proper k-mesh)
PROVIDED YOU HAVE A PROPER K-MESH.
We discussed this several time in the mailing list. If you do the
scf-cycle with a shifted k-mesh and the gap is at gamma, the reported
gap
Dear Prof Blaha,,
Thank you for your prompt reply.
Earlier I had used low and dense k-mesh, but it seems I have to rerun scf
with unshifted k-mesh.
Osama
On Fri, Jul 12, 2013 at 10:10 AM, Peter Blaha
pbl...@theochem.tuwien.ac.atwrote:
You missed an important comment:
CoSb3.scf::GAP :
Dear Prof Blaha,,
The problem is solved by use non shifted k-mesh... Osama
On Fri, Jul 12, 2013 at 10:10 AM, Peter Blaha
pbl...@theochem.tuwien.ac.atwrote:
You missed an important comment:
CoSb3.scf::GAP :0.0502 Ry = 0.683 eV (provided you have a
proper k-mesh)
PROVIDED
It was answered, see the following link:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08931.html
Sincerely yours,
S. Jalali
/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
Saeid Jalali Asadabadi,
Department of Physics, Faculty of Science,
University of Isfahan (UI), Hezar
On 07/10/2013 05:54 AM, Swetarekha Ram wrote:
But my first few line of the case.outputkgen looks like
DEPENDENCE OF DIVISION OF TRANSLATION VECTORS IARB= 0 0 0
SYMMETRY MATRIX NR. 1 SYMMETRY MATRIX NR. 2 SYMMETRY MATRIX
NR. 3 SYMMETRY MATRIX NR. 4
100
Dear WIEN2k users,
This is just a reminder that the wien2k workshop is coming closer. The
organizers have extended the early bird registration fee until 31. July.
20th WIEN2k workshop
The Pennsylvania State University, University Park, Pennsylvania, USA
Monday,
Dear sir,
I have measured the optical properties of Fe2VAl material by creating a
primitive like lattice which contains 16 atoms. Being a semi-metal like
nature, Fe2VAl shows typical pseudo-gap like behaviour in DOS spectrum.
However, i have seen that a few orbitals are crossing each other at
Is it possible to use HSE functional in the latest verion?
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