Re: [SIESTA-L] spin polarization only with semicore states

[Mostafa Shabani]

Hi dear Camps
if you want to have Ti (4+) why you consider 3d2 in your psf and basis ?
i thing you have to consider just 3s2 and 3p6 orbitals.
if you want to have non ionic Ti (pure Ti) why you don't consider 4s2
orbital?


On Mon, Apr 7, 2014 at 6:47 PM, I. Camps ica...@gmail.com wrote:

 Hello SIESTers,

 I am working with TiO2.

 I build the pseudopotential file for Ti considering an atom with charge 4+
 and with semicore states.

 My procedure was (all files attached):
 - Create the INP considering the semicore states 3s2 and 3p6 (full
 occupied) and the valence states 3d2 and 4s2 (empty).
 - Generate the pseudos using ATOM
 - Generate the Ti basis using the gen-basis program from the utilities
 folder (SIESTA/Util).
 - Run the calculation.

 From the log file I got a total spin polarization (Qup-Qdown) equal to
 7.998213.

 I used two type of exchange-correlation functionals (PBE and van der
 Waals) with the same results.

 If I remove the semicore states, I got zero spin polarization.

 Is it ok? How can I explain this results?

 Best regards,

 Camps

Re: [SIESTA-L] spin polarization only with semicore states

[I. Camps]

Hello Mostafa,

Thank you for your replay.

if you want to have Ti (4+) why you consider 3d2 in your psf and basis ?

I considered explicit as an empty state. I really do not know if it is ok
to remove it from the INP file. I removed the empty 4s2 orbital because
ATOM fail to work with two orbitals with the same angular momentum l.


 i thing you have to consider just 3s2 and 3p6 orbitals.

I will test with this suggestion.


 if you want to have non ionic Ti (pure Ti) why you don't consider 4s2
 orbital?

In the case of non ionic Ti, my pseudo include the 4s2 orbital.

Regards,

Camps

PS: the previous attached INP file is incorrect (give the error about two
orbitals with the same angular momentum), sorry :(. Attached is the correct
one.


INP
Description: Binary data