[Pw_forum] norm conserving Ti pseudopotential

[Derek Stewart]

Hi Tyler and Nicola,

I have put together a database of pseudopotentials at the following 
location:

http://charter.cnf.cornell.edu

This contains pseudopotentials from QE, Abinit, and Qbox.

If you search under Ti,
http://charter.cnf.cornell.edu/psplist.php?element=Ti

you will find several in the fhi format.

Nicola, it should be possible to write a script to grab the Abinit fhi 
pseudopotentials from the database and convert them with the fhi2upf 
tool and then automate some test calculations to make sure the transfer 
is correct.  I haven't used fhi2upf before, but I'll look into it.

For more information, you can also go to the NNIN virtual vault to find 
links to pseudopotential generators, converters, and online databases:
http://www.nnin.org/nnin_comp_psp_vault.html

Best regards,

Derek



################################
Derek Stewart, Ph. D.
Senior Research Associate
** New Webpage **
http://sites.google.com/site/dft4nano/
250 Duffield Hall
Cornell Nanoscale Facility (CNF)
Ithaca, NY 14853
stewart (at) cnf.cornell.edu
(607) 255-2856



On 3/16/2011 2:01 PM, Nicola Marzari wrote:
> On 3/16/11 5:49 PM, Tyler Gordon wrote:
>> Hello,
>> I am a new user of QE. I am looking for a norm conserving
>> pseudopotential for Ti. If anybody has created it, may I request it?
>> Thank you.
>
> Worse case scenario: download/compile the fritz-haber pseudopotential
> code, generate the troullier-martins Ti there, and convert it to UPF
> with the fhi2upf tool in the upftools directory of Q-E. Check that it
> works in calculations where you use ultrasoft Ti instead.
>
> One question - any volunteer to convert the entire fritz-haber database
> in upf format ?
>
> 			nicola
>