(Not-so-)Quick and dirty fix: run the atomic code for the Ti pseudopotential on the ground-state electronic configuration; replace the (pseudo-)atomic charge in the file with the one you get for the ground state. Only the starting charge will be affected.
Paolo On Thu, Aug 27, 2020 at 5:28 PM Colonna Nicola (PSI) <nicola.colo...@psi.ch> 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 > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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