Re: [SIESTA-L] Atomic Pseudopotential for Indium

Hi all, Could someone share with me a well optimized pseudopotential for Indium. Thanks, Andrey PeoplePC Online A better way to Internet http://www.peoplepc.com

Re: [SIESTA-L] stacking

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

Re: [SIESTA-L] Drift Force On a Relaxation

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

Re: [SIESTA-L] RE : Re: [SIESTA-L] stacking

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

[SIESTA-L] RE : Re: [SIESTA-L] stacking

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

Re: [SIESTA-L] stacking

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.

Re: [SIESTA-L] Drift Force On a Relaxation

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

[SIESTA-L] Stoping calculation

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

Re: [SIESTA-L] cut off radius

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