[QE-users] Wrong electron number in superposition of atomic charge densities
Colonna Nicola (PSI)
nicola.colonna at psi.ch
Thu Aug 27 17:28:18 CEST 2020
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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