Hello,
It looks to me that the residual forces may be caused by the orbital basis of
Siesta (which is non-orthogonal, and requires a basis beyond DZP (TZ...) to
achieve an accurate representation of the psi-functions; correct me if I am
wrong). At least, I know now that the optical properties
Try to play with BlockSize as well, although I don't think it would help
too much.
CPUs Time(secs) per MD
126.692
228.781
321.638
419.430
819.034
What do you call MD? Do you mean 1 SCF step?
Anyhow, these times are quite small and you can happily work even with 1
processo
Dear siesta users and developers:
My simulated system contains two organic molecules. Total atom count is
58.
The atomization energy and equilibrium bond length are fine with 100 Ry
MeshCutoff. However, the total force is not. I understand that a larger
MeshCutoff will make the total force
The zero-energy level in Siesta is defined as
the mean value over the unit cell of the deformation
potential, \delta V_H, defined in Section 4 of the
technical paper of Siesta
(J. Soler et al., J. Phys.: Condens. Matter 14, 2745 (2002)).
Both the Fermi level and the one particle eigenvalues
are r
Dear sieste developers and users:
The system I'm working on contains around 60 atoms. It is not a crystal.
Therefore, it is meaningless to have more than one K-point and the option
Diag.ParallelOverK doesn't work.
I've tried to speed it up by MPI(Setting ProcessorY to the number of
CPUs). Ho
in a succesful run you can have this file in .EIG file...
atom4078 <[EMAIL PROTECTED]> wrote:Does anybody know how Fermi energy is
calculated in SIESTA?
Aradýðýnýz aþký bulacaðýnýz Mynet Arkadaþým yenilen
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