[Smeagol-discuss] Fwd: from PHD student in Augsburg Uni.

[Stefano Sanvito]

----- Forwarded message from "Ï.ãÍãÏ ãÕØÝí" <fadlgod at gmail.com> -----
    Date: Mon, 24 Mar 2008 17:07:33 +0100
    From: "Ï.ãÍãÏ ãÕØÝí" <fadlgod at gmail.com>
Reply-To: "Ï.ãÍãÏ ãÕØÝí" <fadlgod at gmail.com>
 Subject: from PHD student in Augsburg Uni.
      To: sanvitos at tcd.ie

Hello,
I have a problem in my calculation (24 atoms of Al) I obtained the
charge conservation at the following values:
ElectronicTemperature 508 meV
NEnergReal 1000
NEnergImCircle 50
NEnergImLine 3
NPoles 4
(if I change any of NEnergImLine, NPoles and ElectronicTemperature
there is no conservation) . When I calculated I-V there is no
conservation of charge after V=0 and the number of charge is very very
different and sometimes it is negative. Also I noticed that at these
Voltage, in siesta iterations, the energies are positive and the
change of density matrix is very very large.
in another case (24 atoms of Cu) I obtained the charge conservation at
the following values:
ElectronicTemperature 300 K
NEnergReal 1000
NEnergImCircle 500
NEnergImLine 100
NPoles 10
I obtained the same problems. Have you any comment about that
Best regards
Mohamed
--
Mohamed M. Fadlallah
Assistant lecturer
Physics Department
Benha University
Benha, Egypt


----- End forwarded message -----


--
Prof. Stefano Sanvito
School of Physics and CRANN,
Trinity College Dublin, IRELAND
Tel: +353-1-8963065
www.smeagol.tcd.ie