Chris,
Thanks for pointing out the error, it works fine now.
Pavan.
--- On Mon, 8/30/10, Christopher Rowan wrote:
From: Christopher Rowan
Subject: Re: [SIESTA-L] AlN Geometry optimization
To: siesta-l@uam.es
Date: Monday, August 30, 2010, 2:50 PM
Pavan,
Even after the first CG the forces a
Salvador,
There was a similar reported problem about memory increase very
recently, and it was considered a bug and I think the rc2 addressed that
issue. Try searching the archives.
Adding electric field is a very simple subroutine which simply adds a
value to VH at every grid point. So this
Dear users and developers,
I want to comment on a sudden memory increase we observe in slab calculations
with electric field. We are running calculations on a slab with 800 atoms, on a
~30x30x20 Ang^3 unit cell, so it is decidedly large. The energy cutoff is 300
Ry.
The memory used is about
Pavan,
Even after the first CG the forces are too high. There is something wrong
with your starting geometry. Two of your lattice vectors are the same, and
it looks like the program is assigning its own lattice parameters to your
system.
Chris
On 30 August 2010 12:39, Pavan K. Pillalamarri wrote
