[Pw_forum] Questions about generating pseudopotential by ld1.x

[Aditya Vishwakarma]

Dear QE experts,

I am a beginner in QE v6.1. I am having some trouble in generating
pseudopotential of Si (s,p and d states)  by ld1.x .
After reading tutorials on how to generate pseudopotential , I am still
unaware of how to choose pseudization energies, pseudization radii, local
potential.
I am using troullier martins method and PZ functional for generating a norm
conserving non-local pseudopotential for Si.
Till now ,there are spikes in both pseudo-wavefunction and
wavefunction(Only for 3D).
I have tried to use non-linear core correction but the output was the same.
I tried to vary rcut , and on reaching rcut value of 4.184 for 3D state ,
the spikes of wavefunction vanished and it became smooth like the other
states, but there was no change in pseudo-wavefunction(only for 3D).
What else shall I do to solve this problem.

Waiting for anticipation,

Thanking You,
Under Graduate Student,
College Of Engineering ,Pune
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