[Smeagol-discuss] Reply

[Garcia-Suarez, Victor]

Hi Stefano and all,

My experience is that the EnergLowestBound that you define in Smeagol should be much lower than the lowest eigenvalue of the siesta calculation. This is because at the first steps of the SCF cycle the eigenvalues can oscillate a lot (even if you start from a converged DM) and some of them can fall below that limit. I would try a value of at least 1 Rydberg below that.

Victor

-------------------------------------------------------------
 Dr. Victor Manuel Garcia Suarez
 Research Assistant   | Tlf: 0044 - (0)1524 593 995
 Physics Department   | Fax: 0044 - (0)1524 844 037
 Lancaster University | e-m: v.garcia-suarez at lancaster.ac.uk
                      |      victor at condmat.uniovi.es
 Lancaster LA1 4YB    |      
 United Kingdom       |
 www: http://condmat.uniovi.es/victor
-------------------------------------------------------------



-----Original Message-----
From: smeagol-discuss-bounces at lists.tchpc.tcd.ie on behalf of Stefano Sanvito
Sent: Tue 3/25/2008 13:24
To: fadlgod at gmail.com; smeagol-discuss at lists.tchpc.tcd.ie
Subject: [Smeagol-discuss] Reply
 
Hi,

Your e-mail are kind of big for the mailing list, so please keep the 
attachment to the minimum. the other thing is to register your current 
e-mail to the mailing list, otherwise it will baunch back.

As you problem, OK that you fixed the lower limit for the lower 
eigenvalue. Then, how do you initialize your charge density? If you do 
not use the one calculated previously with siesta you may end up in the 
same problem. Perhaps somebody else has more to add here.

Stefano
-- 

=================================================
Prof. Stefano Sanvito,
Director of Graduate Studies School of Physics
		
School of Physics,    	  Ph. : +353-1-8963065
Trinity College Dublin,   Mob.: +353-87-9595384
Dublin 2, IRELAND	  Fax.: +353-1-6711759

http://www.tcd.ie/Physics/People/Stefano.Sanvito/
=================================================
_______________________________________________
Smeagol-discuss mailing list
Smeagol-discuss at lists.tchpc.tcd.ie
http://lists.tchpc.tcd.ie/listinfo/smeagol-discuss