[Wien] calculating integration of the 3 spherical harmonics for calculating the charge density (Gaunt coefficients).

Dear all; I have a question about calculating integration of the 3 spherical harmonics for calculating the charge density (Gaunt coefficients). Which method did you use for this calcultion? and where do I see the subroutine of this calculation in the source of code? I need to calculate this inte

[Wien] A question about unit of electric field in in0

Dear Prof. Blaha, Thank you very much for your reply. I have got it. Best Wishes, Zhao ? 2008-05-23?? 08:29 +0200?Peter Blaha??? > You must multiply by 4 ! (because field varies from +100 to -100 and > since it is a zig-zag, it varies in half the period) > > zhao schrieb: > > Dear Prof.

[Wien] Segmentation fault in LAPW1

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[Wien] Segmentation fault in LAPW1

Did you try EXPORT OMP_NUM_THREADS = 2 (or 4) with the test cases. (or at least before starting w2web) In my case it sems to work with a freshly installed Suse 10.3 64-bit, but not with older Versions. my MKL was 10.0.2 did you try 10.0.3 ? I had not yet time to test it. I still have some proble

[Wien] electron density plot

You might also try Xcrysden to run the density calculations (File-> Open WIEN2K-> Calculate and Render Density). This is also the way to go if you want to calculate 3D grids of the electron density. regards, Georg muniroh schrieb: > Dear wien users, > Although sound quite silly, but can an

[Wien] A question about unit of electric field in in0

You must multiply by 4 ! (because field varies from +100 to -100 and since it is a zig-zag, it varies in half the period) zhao schrieb: > Dear Prof. P. Blaha, > > In your paper, PRB-63-165205(2001), you say that external potential > 100mRy corresponds to 700 kV/mm. When I tried to get this unit >

[Wien] Wien Digest, Vol 37, Issue 2

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[Wien] (no subject)

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[Wien] A question about unit of electric field in in0

Dear Prof. P. Blaha, In your paper, PRB-63-165205(2001), you say that external potential 100mRy corresponds to 700 kV/mm. When I tried to get this unit transformation, I was confused by something. The following is my problem. -- c=8*sqrt(3)*a0 a0=5.