[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
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|Fatemeh Mirjani | Email: f_mirjani at ph.iut.ac.ir |
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