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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_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list [email protected]
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