Dear Paolo, dear Pietro,
thank you for the quick answer and for the advise! I'm currently trying to re-generate the pseudo with the Vanderbilt code, but facing extra complications. I let you know if the fix works as soon as I'll be able to get the new atomic rho. Thanks again, Nicola ----------------------------------------------------- PAUL SCHERRER INSTITUT Nicola S. Colonna WHGA/150 CH-5232 Villigen-PSI ________________________________ Da: users <[email protected]> per conto di Pietro Davide Delugas <[email protected]> Inviato: venerdì 28 agosto 2020 09:22:18 A: [email protected] Oggetto: Re: [QE-users] Wrong electron number in superposition of atomic charge densities 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 _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso<http://www.max-centre.eu/quantum-espresso>) users mailing list [email protected]<mailto:[email protected]> https://lists.quantum-espresso.org/mailman/listinfo/users
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