Dear Siesta users,
I am running a simple variable cell calculation on LaSb(B1) calculation, in 
parallel, in my laptop.
I am using mpich2-1.0.7, scalapack-1.8.0, lapack-3.1.1, 

The strange thing which happens is as calculation progress, the difference 
below also increases.

siesta: Pressure (static):        748.53465079  kBar
siesta: Pressure (total):       3399.50495101  kBar

And it keeps on doing CG cycles and never relaxes

But when the same calculation running in serial then it gives good results and 
relaxes after few CG

Can anybody tell me where I am committing mistake?
with this mail i am sending my arch.make file and lasb.fdf file.



Bipul Rakshit

PhD in Physics

Computational Research Lab.

Barkatullah University,

Bhopal 462 026, India

Mob.: +919713445650


      Bollywood news, movie reviews, film trailers and more! Go to 
http://in.movies.yahoo.com/

Attachment: arch.make
Description: Binary data

Attachment: lasb.fdf
Description: Binary data

Reply via email to