ABINIT Discussion Forums

Hi,

I saw people posted the similar problem before but I still did not find the answer. I need to obtain plane-wave coefficients with the corresponding G values to construct a real-space wavefunction:

Psi_n,k (r) = sum_G (C_n,k (G) * exp i(k+G)r )

So I need to know the coefficients C_n,k (G) (for each vector k and band n) with the corresponding G values for each coefficient. I tried to use cut3d utility but it only provides with the coefficients and does not give the G values. However if I chose option 4 (=> 3D indexed real and imaginary data) it creates a file with 5 columns where the last 2 columns are real and imaginary parts of the coefficients and I do not know what the first 3 columns stand for. Maybe they are G vectors?!

Does anyone know?

Thank you!

Hi,
if you run cut3d on a binary wavefunction file, it will ask you when band and k point to use, something about GW or not, and eventually what kind of output. If you then choose option 4, it gives an ascii file with 5 columns which contains that wavefunction, expressed in real space, over the unit cell. First 3 columns are the x,y,z location of the point (using angstrom units), columns 4 and 5 are the real and imaginary components of the wavefunction at that point in real space. So cut3d already gives you the construction in real space you want.

Thanks for the reply!