[Pw_forum] Abinit Pseudopotentials

Axel Kohlmeyer axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Thu Mar 31 08:42:16 CEST 2005

On Thu, 31 Mar 2005, Nitya Nath wrote:

NN> Dear PwScf Users,

dear nitya,

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

i can only recommend to be careful with the conversion of existing
pseudopotentials. some of the converter utilities (have to) use
heuristics that do not always work, to get the proper information
for a conversion. in my experience uspp2upf.x/vdb2upf.x are 
the least and fhi2upf.x is the most problematic.

probably a better bet is to use the tools included in espresso
to create (and test) the pseudopotentials from scratch and 
just use the parameters (electron configuration and r-cut)
from the existing pseudopotentials. i have done this a number
of times for a different plane-wave pseudopotential code 
and it has worked very well.


NN> thanks.
NN> With Regards.
NN> Nitya
NN> _______________________________________________
NN> Pw_forum mailing list
NN> Pw_forum at pwscf.org
NN> http://www.democritos.it/mailman/listinfo/pw_forum


Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
If you make something idiot-proof, the universe creates a better idiot.

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