[Pw_forum] Question about charged supercell

[Mahmoud Payami Shabestari]

Dear Prasenjit,

Thank you for your reply. As far as the molecules are well separated, there 
is no overlap between the occupied Kohn-Sham states of "A" and "B". So, 
there would be no mechanism for delocalization (Please correct me if I am in 
a wrong way). If I could access the file including the occupation numbers of 
the molecular Kohn-Sham states, then I would get the answer (I assume no 
smearing, so that nocc=1 or 2 for non-spin-polarized calculation). Could you 
please write a little bit more on the role of self-interaction error on this 
problem.

Best regards,
                     Mahmoud
 
 
--------------------------------
Mahmoud Payami
Condensed Matter Section
Physics Group, AEOI, 
Tehran-Iran

Email: mpayami at aeoi.org.ir
Phone: +98 (0) 21 82064393
Fax:     +98 (0) 21 88221105
---------------------------------------------


-----Original Message-----
From: Prasenjit Ghosh <prasenjit.jnc at gmail.com>
To: mpayami at aeoi.org.ir, PWSCF Forum <pw_forum at pwscf.org>
Date: Mon, 25 Feb 2013 09:39:50 +0530
Subject: Re: [Pw_forum] Question about charged supercell


Typically the hole (+1) gets delocalized between A and B molecules because 
of the self interaction error of DFT. If you are lucky, then it might get 
localized either on A or on B. You can find out where the hole gets 
localized by plotting the charge density difference between the neutral and 
the charged system.


Prasenjit




On 23 February 2013 21:06, Mahmoud Payami Shabestari <mpayami at aeoi.org.ir> 
wrote:

Dear QE Developers and Users,
 
I have constructed a supercell containing two molecules "A" and "B" well 
separated by, say, 15 Bohrs distance. Now I give a total charge +1 for the 
cell. How the code decides to assign the charge +1 to molecule "A" or "B"?
Any comments is highly appreciated.
 
Best regards,
                    Mahmoud Payami 
 
 
Condensed Matter Section
Physics Group, AEOI, Tehran-Iran

Email: mpayami at aeoi.org.ir
Phone: +98 (0) 21 82064393
Fax:     +98 (0) 21 88221105
---------------------------------------------

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