[Pw_forum] pw2casino + SOC

[Eliya Asmani]

Dear all


I have to ask my question with more details.
I need the expansion of KS wave functions in the plane-wave basis

φ_nk (r) = Σ  C_nk(G) exp[ i(k+G).r]

The sum is over a special set of k vectors and energy bands.

I want the C_nk(G) coefficients, when SOC is considered in our calculations.
Before (without SOC), I could obtain these coefficients with pw2casino flag
that it was written in prefix.pwfn.dat file. Then I could use them as input
in my own code.

Best,
Eliya

Eliya Asmani,
Postdoctoral Researcher
School of Physics, Institute for Research in Fundamental Sciences (IPM)
Tehran, Iran
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