[SIESTA-L] Spin Orbit Coupling

[Suman Chowdhury]

Can anyone provide me the SIESTA code where the Spin Orbit coupling is
considered.

[SIESTA-L] Fwd: Convergence

[Suman Chowdhury]

-- Forwarded message --
From: Suman Chowdhury sumanchowdhur...@gmail.com
Date: Thu, Dec 19, 2013 at 12:10 PM
Subject: Convergence
To: siesta-l@uam.es


Dear all siesta user,
How do I know if my molecular dynamics simulation is converging or not?

Re: [SIESTA-L] Convergence

[Mostafa Shabani]

On 12/19/13, Suman Chowdhury sumanchowdhur...@gmail.com wrote:
 Dear all siesta user,
 How do I know if my molecular dynamics simulation is converging or not?

Hi dear Suman
when you face with   outcoor:  Relaxedatomic coordinates
(Ang).in your output file.

Re: [SIESTA-L] Maximum dynamic memory allocated problem

[Mostafa Shabani]

Hi dear Gregorio
can you tell me how to run one program in tow or more different machines.
On 12/19/13, Gregorio García Moreno gjgar...@ujaen.es wrote:
 Hi all
 I'm running one jobs in two different machines.
 In the first one, such job works without problems.
 however the second one i obtaine the next:
 New_DM. Step: 1
 Initializing Density Matrix...

 InitMesh: MESH =   270 x   200 x   162 = 8748000
 InitMesh: Mesh cutoff (required, used) =   200.000   201.285 Ry

 * Maximum dynamic memory allocated =36 MB

 And the jobs stops.

 I think the problem in the second machines is realted with the memory
 capacity. However, it machine have arond  6TB of available memory.
 Besides the machine tecnhician told me that it is not a memory related
 problem.
 Then, where is the problem in the second machine???

 Thanks in advance
 Gregorio

 --
 Gregorio García Moreno, PhD
 e-mail: gjgar...@ubu.es
 Department of Chemistry
 University of Burgos
 Plaza Misael Bañuelos s/n
 09001 Burgos - Spain