[Pw_forum] Use of FHI generated pseudopotential

[Axel Kohlmeyer]

On 6/16/06, Erik Ylvisaker <eylvisaker at physics.ucdavis.edu> wrote:
erik,

> However, the local potential for this pseudopotential should be 2, as was
> entered into fhi2upf.  I can fix this manually in the UPF file, but I don't
> know what part of the file needs to be modified to do that.  Can someone

in UPF format, the potential is aready stored in separable form,
i.e. you have the local potential stored explicitely in the <PP_LOCAL>
</PP_LOCAL> section and the non-local part with the required
indicators for the angular momentum in <PP_NONLOCAL></PP_NONLOCAL>.
so the potential will work fine without specifying the angular
momentum of the local potential explicitely. actually not even LMAX
is needed, so the output should be removed (the corresponding numbers
are only set when using ultrasoft pseudopotentials).

> tell me what needs to be changed?  It gives reasonable results for
> relaxation of atoms, but I think dynamical properties (phonons, el-ph
> coupling) may be more sensitive to this type of issue?

nothing. this is a cosmetic issue.

regards,
    axel.


-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
  Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.