[Pw_forum] Abinit Pseudopotentials

[Paolo Giannozzi]

On Thursday 31 March 2005 12:10, Nitya Nath wrote:

> I want to use Ab-init pseudo-potential files for PwScf. I am 
> unable to change the abinit pseudo-potentials for PWSCF by 
> fhi2upf.x utility. 

I don't know what formats abinit uses. The "fhi2upf.x" utility 
should work for files produced by the Fritz Haber pseudopotential
code. For other formats, one may easily write a converter by 
adapting the existing routines, provided that the format to be 
converted is documented (the format used by PWscf is fully 
documented in upftools/UPF). 

> I want Mn, Oxygen, Li  GGA-pseudo-potentials.

Norm-conserving Mn? it is hopeless

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
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