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
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arch.make
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lasb.fdf
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