[Pw_forum] Error Testing Vanderbilt Pseudopotentials

Paolo Giannozzi paolo.giannozzi at uniud.it
Mon Apr 7 08:30:05 CEST 2014

On Mon, 2014-04-07 at 12:52 +0800, Zarah Baiyee wrote:

> I am trying to test a ultrasoft pseudopotentials, (from PP library
> online) [... I continually get the following error output: 

>      Error in routine read_pseudoup (1):
>      mesh not supported

the original Vanderbilt code uses a logarithmic grid starting at r=0;
the atomic code uses a logarithmic grid starting at r>0.
Pseudopotentials generated with the former code cannot be used by the
latter, unless the pseudopotential is interpolated to the latter grid,
or unless the radial integration routine is extended to work with the
former grid.


Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222 

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