Re: [SIESTA-L] transition metal dimer bad simpleS

This error is not bad! The relative error is 1.5%, well within the usual error of GGA (~2%)! What makes you think it's a bad result? On Wed, 2005-04-13 at 15:14, Li-Ger Chen wrote: >The pseudopotentials are good on bulk test (error<1 % ) > > but on dimer , that is very bad the distance bet

[SIESTA-L] transition metal dimer bad simpleS

The pseudopotentials are good on bulk test (error<1 % ) but on dimer , that is very bad the distance between atom-atom Experimnet value : Nb2 : 2.07 Ang Tc2 : 2.1 Ang is someone could help me , thnks a lot :-D Li-Ger Chen , National Taiwan University

Re: [SIESTA-L] Graphite

Two things: 1) In your fdf file, the line that reads AtomicCoordinatesFormatFractional should read AtomicCoordinatesFormatFractional instead. SIESTA is assuming that the coordinates are given in Bohr, since it does not recgnize "AtomicCoordinatesFormatFractional" as a keyword. This is one

[SIESTA-L] Graphite

Dear Prof I am now doing calculation on graphite.I am herewith attaching my output file .I observe the value of forces and pressure is high.Could you please anyone help in this regard. Sincerely Kuganathan - Do you Yahoo!? Yahoo! Small Business - Try our new

Re: [SIESTA-L] siesta have failed with most transision metal dimer?

Chen, Your results may differ greatly depending on the basis set, cutoff and box size. For dimers or molecules, there is one kind of XC functional that works better than others because it decays (exponentially, I think) with distance. Right now I don't remember which one, I guess BLYP or just LYP.

[SIESTA-L] siesta have failed with most transision metal dimer?

To wheather test the pseudopotential is good. I do bulk test , dimer test , cluster test on transition metalin bulk ,cluster(atom numers >8 ), the siesta performed good enough, but in dimer , that is worse enough for example, the Nb dimer , experiment reveals that the atom - atom distanc