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radius for the vcoul extension stored in the
program?
Best regards,
John Rundgren
KTH
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I did not look into your program, but I don't think it is correct.
If you look into Weinert's formalism (reference from the UG, sect. about
lapw0),
how the coulomb potential is created, then it becomes clear that at RMT it comes
solely from the Fourier coefficients of V_coul, and only further
I don't know from where you get your data for plotting, so it is difficult to
comment.
In any case, suggested normalizations contain
i) factors of sqrt(4pi) or 4pi (or invers)
ii) factors of r, maybe r^2 (or inverse)
Just try them out and see how it goes.
In line 1486 if lapw0.F you find:
Am 22.09.2012 15:10, schrieb John Rundgren:
Dear Peter Blaha,
Here is a new test run on TiO2_rutile.vcoul extended into the Fourier
domain on the assumption of the following units,
v(j,jm1,jatom) in units of Rydberg*sqrt(4*pi),
As I said, I'm not sure where your v comes from, but most of
Respected Prof. P. Blaha and Dear all wien2k Users,
When I calculated ( by EV-GGA) Total DOS of LuN, Lu and N, then the
sum of Total DOS of individual atoms are not found equal to the total
DOS of LuN. I think it should be equal. I am also not getting f-band
in DOS of Lu but in band structure I
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