Hi Swaroop, Vanadium can be a little tricky, in the sense that it might need LDA+U (or GGA+U) to correctly describe the correlations between the d electrons. I am doing some calculations for YVO4 and Y(0.5)La(0.5)VO4 using pwscf and ultrasoft pseudopotentials (GGA) and I am suspecting that I'll need to calculate the Hubbard U to obtain really good lattice parameters and reproduce some trends which are observed experimentally. The lattice parameters I get are not really bad, but in the same crystal one is overestimated by 1.2% and the other by 0.3%, leading to an underestimation on c/a. I strongly suspect that the interactions between some d orbitals could be improperly accounted by standard DFT. My GGA+U calculations are under way, and as soon as I have results on that I can let you know, if you want. Unfortunately LDA+U is not currently implemented in the released version of siesta, so even if you get a working pseudo for V, maybe you should take results from standard DFT with a grain of salt.
I don't have any V pseudo that siesta could use to supply you, but I see that in the abinit website they have an input file for generation of a V pseudopotential (GGA, Troullier-Martins), that does not include the rc's, however. The rc's might then be hardcoded inside the FHI98PP source files. I have once looked into the code a long time ago to extract some rc's for a pseudo I wanted, but now I don't remember exactly where you should look. Nevertheless you can download FHI98PP (googling should work for finding it) and try to grep the source code files for the name of some chemical element (Pb, for example) to extract the rc's you need and use them as an initial guess for the generation of your own with the atom program. Marcos > Dear Siesta Users > > Cound someone share a tested vanadium pseudopotential (GGA flavor). > > Thanks in advance > > swaroop > > -- > M.Sairam Swaroop > Theoretical Sciences Unit > JNCASR,Jakkur > Bangalore-64 > INDIA > -- Dr. Marcos Verissimo Alves Post-Doctoral Fellow Condensed Matter and Statistical Physics Sector International Centre for Theoretical Physics Trieste, Italy -------- I have become so addicted to vi that I try to exit OpenOffice by typing :wq!
