[QE-users] Wrong electron number in superposition of atomic charge densities

[Pietro Davide Delugas]

Ciao Nicola

Quick and I don't know how dirty: generate a pseudo with 12 electrons   
copy  the rhoatom section from there  and copy it in  place of the 11 
electrons rhoat in the pseudo you've been using.
  greetings - Pietro


On 8/27/20 5:28 PM, Colonna Nicola (PSI) wrote:
>
> Dear QE experts,
>
>
>  I recently perfomed a scf PBEsol calculation for Tb2Ti2O7 (attached 
> the input file).
>
>  I would like to plot the difference between the scf charge density 
> and the superposition
>
>  of atomic charge. For this purpose I used the PostProcessing tool 
> (plut_num = 9).
>
>
>  I expected the integral of this difference to be ~0 , but I found it 
> to be 4. After a quick check
>
>  I realized that the Ti pseudopotetial (GBRV-1.4, 
> ti_pbesol_v1.4.uspp.F.UPF) was generated
>
>  in an ionized configuration with just 1 electron (instead of 2 ) in 
> the  3d orbital. Since there
>
>  are 4 Ti in the primitive cell, I think this is the reason for the 
> odd result described above.
>
>
>  Indeed during the initialization of a scf calculation for an isolated 
> Ti atom I got:
>
> Initial potential from superposition of free atoms
>      Check: negative starting charge=   -0.001319
>      starting charge   10.99996, renormalised to   12.00000
>
>  However this renormalization is not done in the PP, and in any case I 
> do not think it would make sense there.
>
>
>  That said, my feeling is that I cannot completely trust the charge 
> density difference.
>
>  Do you have any advise on how to solve this problem (beside changing 
> pseudo)?
>
>
>  Thank you in advance and best regards,
>
>
> Nicola Colonna
>
>
>
> -----------------------------------------------------
> PAUL SCHERRER INSTITUT
> Nicola S. Colonna
> WHGA/150
> CH-5232 Villigen-PSI
>
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