Re: [Wien] band structure_error in LAPW1

2013-07-12 Thread venkatesh chandragiri
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. ___

Re: [Wien] Controversy in band gap values CoSb

2013-07-12 Thread Peter Blaha
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

Re: [Wien] Controversy in band gap values CoSb

2013-07-12 Thread Osama Yassin
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 :

Re: [Wien] Controversy in band gap values CoSb

2013-07-12 Thread Osama Yassin
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

Re: [Wien] (no subject)

2013-07-12 Thread Saeid Jalali
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

Re: [Wien] Reg: wannier function

2013-07-12 Thread Elias Assmann
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

[Wien] wien2k workshop

2013-07-12 Thread Peter Blaha
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,

[Wien] Plasma frequency in semi-metal case and effect of band folding on optical properties

2013-07-12 Thread venkatesh chandragiri
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

[Wien] HSE

2013-07-12 Thread Yundi Quan
Is it possible to use HSE functional in the latest verion? ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: