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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