[Pw_forum] Mg pseudopotential

[Paolo Giannozzi]

On Wednesday 23 February 2005 09:48, Aritz Leonardo wrote:

> Does anybody know how to obtain a norm conserving pseudo
> with linear correction which is NOT ULTRASOFT?

from the web page http://www.pwscf.org/pseudo.htm:
------------------------------------------------------------
If you do not find here the PP you need, you may try to [...] generate it,
using the PP generation code included in directory atomic/. See directory
atomic_doc/ for available documentation. Other available PP generation
packages include: 

David Vanderbilt's code (UltraSoft PPs) 
http://www.physics.rutgers.edu/~dhv/uspp/index.html

The Fritz Haber code (Norm-Conserving PPs) 
http://www.fhi-berlin.mpg.de/th/fhi98md/fhi98PP

José-Luís Martins' code (Norm-Conserving PPs) 
http://bohr.inesc-mn.pt/~jlm/pseudo.html

The first two codes produce PPs either in UPF format or in a format that 
can be converted to UPF using the utilities contained in directory upftools.
Remember: always test the PPs on simple test systems before proceeding 
to serious calculations. 
------------------------------------------------------------

My old version of the 'atomic' code is still available in
http://web1.sns.it/~giannozz/software.html

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy