[Wien] c(G)_k,m in FFT-mesh

fatemeh.mirjani f_mirjani at ph.iut.ac.ir
Wed Aug 13 17:09:53 CEST 2008


Dear Prof.Blaha;

Thank you for your valuable guidlines. 
I was going to use the c(G) coefficients in case.output1 but according to your explanation, I understood I cannot use the G-Stars set for this purpose (using symmetry).
In order to extract the complete list of c(G) coefficients, you said expansion and contraction is done by setfft and getfft. but I couldn't find the variable which is equivalent to c(G). I should extract all the c(G) coefficients for all kpoints and all bands (c(G)_k,m ). Where can I find them and print them for all kpoints and all bands?

Another point is a very dense FFT-mesh.To avoid using this mesh, Is it true to change the number of G-vectors (NKK) in lapw0.F manually?

Your help is appreciated.

With my best regards,
Fatemeh  
-- 
+-------------------------------------------------------------------------------+
|Fatemeh Mirjani                              |  Email: f_mirjani at ph.iut.ac.ir  |
|Computational Condensed Matter Research Lab. |  Tel/Fax Office: +98311-3913746 |
|ICTP Affiliated Center in Isfahan,           |  Tel Lab.: +98311-3913731       |
+----------Physics Department, Isfahan University of Technology, Iran-----------+



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