[Pw_forum] Questions about generating pseudopotential by ld1.x

[Manu Hegde]

Hi Adithya,
You are saying new to QE, so I would suggest you to use PP, which are
already in QE library (well tested ones). Also you can look into THEOS PP,
they are well tested too.

Manu
(University of Waterloo)

On Mon, Jun 12, 2017 at 7:56 AM, Aditya Vishwakarma <macs12adi1996 at gmail.com
> wrote:

> 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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