Dear all..
Thanks for all your suggestions. I have posted the querry to the smeagol
mailing list.
Best regards,
Asa
On Wed, Feb 11, 2009 at 2:25 PM, Stefano Sanvito sanvi...@tcd.ie wrote:
Dear Asa,
Pablo is right, this sounds more like a Smeagol problem ... in particular
if the problem does
*I am very sorry to re-send my email, but I really need to know the answer.*
Dear Siesta users,
I am sorry, I have not got my answer reading the whole archive about this
subject. Therefore, I hope you would kindly let me know the answer of the
following question:
We all know that for the
Hello Sarah,
Never did that type of calculation, so please sages out there
correct me if I'm wrong ...
Let say you want to calculate Fe, which is bcc.
1st, perform a calculation with the standard, cubic, two atoms
unit cell.
2nd, perform the same calculation (keeping lattice parameter,
For geometry relaxation we will define the MD.MaxForceTol to certain value
such as 0.04eV/ang .
Anyone know how can I find the force error on each atom for certain step?
thank you,
1. Regarding the energy of the free atom, as I read the archive, it
seems that we have to consider the ghost atoms surrounding the main atom
to get the enrgy of the free atom?! or, it is enough to have the right
basis of the atom and calculate its energy?
It is very desirable to include
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