[SIESTA-L] Diagon vs OrderN

2005-05-11 Thread Mousumi Upadhyay Kahaly
Original Message Subject: Diagon vs OrderN From:[EMAIL PROTECTED] Date:Thu, May 12, 2005 1:35 am To: Siesta, Self-Consistent DFT LCAO program, http://www.uam.es/siesta; [EMAIL PROTECTED]

[SIESTA-L] Diagon vs OrderN

2005-05-11 Thread Mousumi Upadhyay Kahaly
Dear All, I am new SIESTA user. I am trying to relax C nanotube structure with 532 atoms in unit cell. If the technique used is OrderN, the particular place in the input file looks like # Eigenvalue problem: order-N or diagonalization SolutionMethod OrderN # OrderN or

Re: [SIESTA-L] variation of lattice constants

2005-05-11 Thread Andrei Postnikov
On Tue, 10 May 2005, Prof.Dr. Kemal ÇOLAKOGLU wrote: | Dear A.Postnikov, | Many thanks for your suggestions on our problem.Firstly We have calculated | the lattice constant as 6.47 A (very cose to experiment , 6.48 A)for ground | state bulk properties.But we have set the input file more before