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  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
>
>
>

Re: [SIESTA-L] Spin Orbit Coupling

[Mostafa Shabani]

as i know siesta code dose not  consider Spin Orbit effect.

On 12/22/13, Suman Chowdhury  wrote:
> Can anyone provide me the SIESTA code where the Spin Orbit coupling is
> considered.
>

Re: [SIESTA-L] Convergence

[Mostafa Shabani]

On 12/19/13, Suman Chowdhury  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.

[SIESTA-L] Fwd: Convergence

[Suman Chowdhury]

-- Forwarded message --
From: Suman Chowdhury 
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?

[SIESTA-L] Spin Orbit Coupling

[Suman Chowdhury]

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