[Wien] setrmt_lapw #3

2012-09-22 Thread John Rundgren
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[Wien] setrmt_lapw #3

2012-09-22 Thread Laurence Marks
radius for the vcoul extension stored in the program? Best regards, John Rundgren KTH -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120922/865ef373/attachment.htm

[Wien] setrmt_lapw #2

2012-09-22 Thread Peter Blaha
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

[Wien] setrmt_lapw #3

2012-09-22 Thread Peter Blaha
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:

[Wien] setrmt_lapw #3

2012-09-22 Thread Peter Blaha
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

[Wien] Total DOS are not equal to sum of individial Total DOS of atom in LuN

2012-09-22 Thread SANJAY KUMAR SINGH
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