So matrices for the last step are final matrices? ----- Original Message Follows ----- From: Xiao Changyong <[EMAIL PROTECTED]> To: [email protected] Subject: Re: [SIESTA-L] S & H Matrices Date: Wed, 1 Jun 2005 09:59:30 +0800 > > Hi, > > In fact, the variation of H and S happened with every MD step. So, > after the termination of MD, the S and H are the final results. > > Regards, > David, Xiao > > ====================================== > Changyong XIAO, David. > Research Fellow, Department of Chemistry > National University of Singapore > 3 Science Drive 3 > Singapore 117543 > Tel: (65)6874-3057; Fax: (65)-6779-1691 > ====================================== > > -----Original Message----- > From: Siesta, Self-Consistent DFT LCAO program, > http://www.uam.es/siesta [mailto:[EMAIL PROTECTED] On Behalf Of > <Aleksey Kletsov> Sent: 01 June 2005 01:19 > To: [email protected] > Subject: [SIESTA-L] S & H Matrices > > Hello! > > I got H (Hamiltonian) & S (Overlap) matrices from SIESTA. > > But it seems like SEISTA outputs different iterations of these > matrices calculations. Does anyone know what are final matrices? > > Thank you in advance! > > > > Sincerely yours, Aleksey Kletsov
Sincerely yours, Aleksey Kletsov
