[Pw_forum] Pseudopotential generation of Silicon in [Ne] 3s2 3p2 3d0 configuration

[Ari P Seitsonen]

Dear Harshit Bharti,

   Indeed this is the standard procedure, the method of Don Hamann (PRB 
from 1990's) for unbound states. Do you need the orbital wave function 
somewhere else than in the DFT Hamiltonian? There the discontinuity does 
not matter, because i) the d channel is usually the local one for Si and 
thus the wave function is not used and ii) in the Kleinman-Bylander 
operator (V_l - V_local) |phi_l> the Delta V_l = (V_l - V_local) vanishes, 
or goes to zero, at the core radius, thus making the operator approach 
zero, and the discontinuity in phi_l does not matter.

     Greetings from Lviv/Lemberg/Lwow/Lvov,

        apsi

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   Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
     Ecole Normale Supérieure (ENS), Département de Chimie, Paris
     Mobile (F) : +33 789 37 24 25    (CH) : +41 79 71 90 935


On Tue, 20 Jun 2017, harshit bharti wrote:

> Dear all,
> 
> The pseudo wave function that I have produced of the 3d orbital in the above configuration has a sharp
> spike in the plot.
> My main objective is to remove this spike which I have been unable to do even upon varying the
> parameters.
> 
> The input file is as follows:
> 
> &input
>  
>    iswitch=3,
>    rlderiv=1.8,  
>    rel=0,
>    zed=14.0,
>    config="[Ne] 3s2 3p2 3d0",
>    dft='PBE',
> /
> 
> &inputp
> 
>    lloc=2,
>    pseudotype=1,
>    file_pseudopw='Si.UPF',
>    zval=4.0,
>    tm=.true.,
>   
>  
> /
> 
> 3
> 3S 1 0 2.00 0.00 2.20 2.20
> 3P 2 1 2.00 0.00 2.20 2.20
> 3D 3 2 0.00 0.00 1.20 2.20
> 
> It would be a pleasure if anyone could look into this problem and give some suggestions.
> 
> Thanking You
> 
> Yours sincerely,
> Harshit Bharti
> Visvesvaraya National Institute of Technology,
> Nagpur
> 
>