Dear Filipe,
Thank you so much for your reply. Based on the pseudopotentials, I found the
sum of positive charges is +1.883 and negative charges are -2.8718 and they are
not equal.
Could you kindly tell me if it can be true or not?
Best regards,
Raha
Sent from Windows Mail
thank you very much
De?: Giuseppe Mattioli
??: PWSCF Forum
Envoy? le : Mercredi 5 juin 2013 16h42
Objet?: Re: [Pw_forum] Lowdin Charges
Dear Sakhrawi Taoufek
I'm not sure I have understood... Yes, Bader? (or "Natural") charges are (best)
De : Giuseppe Mattioli
> ? : PWSCF Forum
> Envoy? le : Mardi 4 juin 2013 18h31
> Objet : Re: [Pw_forum] Lowdin Charges
>
> > i mean the unit of total charge,
>
> They are valence electrons, of course; what else...? They are
> partitioned in agreement with the Lowdin m
jwfc.x for free metal and projwfc.x for the interface then
> the difference in the total charge.
>
>
>
>
> De?: Giuseppe Mattioli
> ??: PWSCF Forum
> Envoy? le : Mardi 4 juin 2013 13h55
> Objet?: Re: [Pw_forum] Lowdin Charges
>
>
&g
2013 18h31
Objet?: Re: [Pw_forum] Lowdin Charges
> i mean the unit of total charge,
They are valence electrons, of course; what else...? They are?
partitioned in agreement with the Lowdin method, and are generally?
neither integer values, nor too meaningful (in terms of physical?
insi
Dear Sakhraoui Taoufik
And... what are you asking...? :-)
Giuseppe
Giuseppe mattioli
ISM-CNR
Italy
Quoting Sakhrawi Taoufek :
> Dear all,
>
> it seems naaive but i am really asking about Lowdin charge
> calculated with pdos.
> ===
>
>
Mattioli
??: PWSCF Forum
Envoy? le : Mardi 4 juin 2013 13h55
Objet?: Re: [Pw_forum] Lowdin Charges
Dear Sakhraoui Taoufik
And... what are you asking...? :-)
Giuseppe
Giuseppe mattioli
ISM-CNR
Italy
Quoting Sakhrawi Taoufek :
> Dear all,
>
> it seems naaive but i am really ask
Dear all,
it seems naaive but i am really asking about Lowdin charge calculated with pdos.
===
Lowdin Charges:
Atom #?? 1: total charge =?? 7.2206, s =? 0.4905, p =? 0., d =? 6.7302,
spin up? =?? 5.1646, s =?
