Hi all,
Could someone share with me a well optimized pseudopotential for Indium.
Thanks,
Andrey
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Dear Pablo,
Be careful with the cutoff radii for your basis orbitals. If they are
too short, you won´t be able to get stacking/absorption. There is an
interesting recent paper on that, in which they compare PW to LCAO, with
and without BSSE: Lee et. al. PRB (75) 045402 (2007). Check also Ru
Thanks for the reply! I didn't know about the double precision call... that
will be interesting to try - thanks. We have tried CG to no avail, but
lately we are trying the Grid Sampling option which seems to be helping a
lot on the dynamics stuff, but I haven't looked at the output of the bulk
Dear Imad,
would you please send me a .pdf of your article ([EMAIL
PROTECTED])? Regarding Van del Waals. It has been demonstrated that LDA can
reasonable reproduce pi stacking, which is dominated by dispersion
interactions. You may check Zhao and Truhlar´s articles. LDA is a
Dear Denis,
Let me coment a bit your last message. I am not really aware about the specific
system that you are treating. However, as far as I have understood from the
massage, you are treating a system involving aromatic molecules. Note that the
source of you problem is related to the shortcom
Dear Oleksandr,
Thank you very much for your answer. I have been playing a little with the
basis sets. The problem was basis set. BSSE optimization is important, but
only for the default DZP. The interaction energies without BSSE are
atractive by 10-18 kcal/mol, very huge as usual for siesta.
Well, it's hard to call a relaxation.
Have you tried CG instead of Broyden?
What about the structure, if you visualize all relaxation steps, can you
see that the displacements reduce?
Also try to increase the accuracy of compilation by using double precision
DEFS=-DMPI -DGRID_DP -DBROYDEN_DP
Dear all ,
I m trying to calculate band structure of (5,0) CNT But my calculation
terminates in very unusual way. First i set AtomCoodinateFormate to scaled
cartisian and for this calculation go very well but when i change it to Ang It
terminates without showing any error message. I m sending my
Dear Sir ,
Thank you for your response. This information overcome all most all my troubles
regarding Pseudopotential. One thing i want to know that if i want make my
pseudopotential softer how much maximum cut off radius i can take ? I think it
should not exceeds the bond length in which i m g
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