[Pw_forum] Pseudopotential for Hafnium (Hf)

[Romeda Azeen]

Dear Nicola and also Andrea Dal Corso
Thanks,
your assistant was very helpful and offered very good advice.

Best Regards,
Romeda



________________________________
 From: Nicola Marzari <nicola.marzari at epfl.ch>
To: Romeda Azeen <romeda_8 at yahoo.com>; PWSCF Forum <pw_forum at pwscf.org> 
Sent: Monday, September 3, 2012 7:01 PM
Subject: Re: [Pw_forum] Pseudopotential for Hafnium (Hf)
 

Dear Romeda, and everyone else,

you should try out the ps_library from QE forge. Download it,
and ready carefully the AAREADME. Thank Andrea Dal Corso in
the process. Report on this list any result that looks odd.

We compiled all the pseudos, and they can be found here:
http://theossrv1.epfl.ch/index.php?n=Main.Links

Look for USPPs using e.g. pbe, i.e. pbe.tgz . Read carefully
the readme file mentioned above regarding the different directories
pseudopotentials, pseudopotentials_tot, and pseudopotentials_alt.

            nicola


On 03/09/2012 14:30, Romeda Azeen wrote:
> Dear PW Forum,
> I have a question about of pseudopotential of Hafnium Metal.
> I want to do some computation on HfV2 under USPP (Vanderbilt's scheme),
> but I can't find any available USPP of Hafnium.
> What should I do,will you give me some hints/assistant?
> Thanks in advance.
>
> --
> Romeda Azeen
> Bhavnagar University Bhavnagar 364002 Gujarat, India.
>
>
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> Pw_forum mailing list
> Pw_forum at pwscf.org
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>


-- 

----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
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