[Pw_forum] fhi2upf.f90

[Paolo Giannozzi]

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