On Thursday 07 August 2008 13:11, ramesh kumar wrote: > Rcut and E pseu everything is (zero) different from the available > upf files [...] > nl pn l occ Rcut Rcut US E pseu > 3S 0 0 2.00 0.00000000000 0.00000000000 0.00000000000 > 3P 0 1 6.00 0.00000000000 0.00000000000 0.00000000000 > 4S 0 2 2.00 0.00000000000 0.00000000000 0.00000000000 > 3D 0 3 5.00 0.00000000000 0.00000000000 0.00000000000 > > is there something wrong ?????????
nothing is wrong. A converter can convert data from one format into another, but it cannot invent data that is not available. The FHI format does not contain, to the best of my knowledge, information on either matching radii or pseudization energies. In any case, these are not actually used by quantum-espresso. They are useful only if you want to generate the pseudopotentials Paolo -- Paolo Giannozzi, Democritos and Udine University