[Pw_forum] How can I generate the USPP of hafnium used by PWSCF?

[Hongyi Zhao]

 2007/5/26, Nicola Marzari <marzari at mit.edu>:
 
     Hongyi Zhao wrote:
     > Hi all,
     >
     > Now, I want to do some computations on HfO_2 under the vanderbilt's
     > scheme of USPP, but I cann't find any available USPP of hafnium.  What
     > should I do, will you anyone give me some hints?
     >
     > Thanks in advance.
     > ---
     > Honyi Zhao <hongyi.zhao at gmail.com>
     > Xinjiang Technical Institute of Physics and Chemistry
     > Chinese Academy of Sciences
     > gpg DSA: 0xD108493B
 
 
     Dear Honyi,
 
     have a look at this:
     Davide Ceresoli and David Vanderbilt, "Structural and dielectric
     properties of amorphous ZrO2 and HfO2, Physical Review B 74, 125108 (2006).
 
     Maybe they report the parameters used to generate the pseudo,
     or you could ask directly, politely, to Davide or to David if
     they could send you a copy.
 
     If they do, send the pseudo also to Paolo Giannozzi,
     Paolo Giannozzi <p.giannozzi at fisica.uniud.it>, so he can
     update the web site, and mention that it was used for the paper
     above.
 
                                     nicola
 
 
 
     --
     ---------------------------------------------------------------------
     Prof Nicola Marzari   Department of Materials Science and Engineering
     13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
     tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu
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Dear Nicola and Paolo,

I've send a mail to David Vanderbilt according to the suggestions above,·
and David has send me a reply mail.  Now, I post all the contents of the·
mail here verbatim for further helps:


---------------------------------------------
The original mails between David and me begins here:
 
Dear Hongyi,

Please try this and see if it works:

------------------------------------------------------------------------
     0    2    1    1    3             ifae,ifpsp,ifprt,ifplw,ilogd (5i5)
    2.5      -2.4       1.6       80   rlogd,emin,emax,nnt (3f10.5,i5)
    1.0d-10   1.0d-09   0.5        0   thresh,tol.damp,maxit (2e10.1,f10.5,i5)
hf                                    title (a20)
    12    2    3                       ncores,nvales,nang (3i5)
  10.0      10.0       40.0        5.0   besrmax, besemin,besemax,besde(4f10.5)
     3    0   1.2                      keyps,ifpcor,rinner (2i5)
     4   2.4                           nbeta,rcloc (i5,f10.5)
    2.4       2.4       2.4            rc (4f10.5)
     0    2   0.0        2             lll,keyee,eeread,iptype (2i5,f10.5,i5)
     0    0   3.5        2             lll,keyee,eeread,iptype (2i5,f10.5,i5)
     2    1   0.0        2
     2    0   0.0        2
     8  10.0                           npf,ptryc (i5,f10.5)
     1    0  -0.5        1             lloc,keyee,eloc,iploctype (2i5,f10.5,i5)
     3    8  10.00000                  ifqopt,nqf,qtryc (2i5,f10.5
------------------------------------------------------------------------

I cannot publish this online because it was developed as part of a
commercial project, ie, it is NOT open-source.  (Ever since, I have
tried to avoid such problems by working only in open-source
environments.)

David Vanderbilt


On Mon, 28 May 2007, Hongyi Zhao wrote:

> Dear Prof. David,
>
> Now, I want to do some computations on HfO_2 under your
> scheme of USPP by using the PWSCF code, but I cann't find any available
> USPP of hafnium on the website of PWSCF.  Furthmore, I also look
> through the Ultra-Soft Pseudopotential Site of yours, that is, the URL:
>
> http://www.physics.rutgers.edu/~dhv/uspp/
>
> but unfortunately, I find that the pseudo of hafnium haven't been generated
> by members of your group or contributed by members of the
> wider user community yet.
>
> I know the PWSCF itself has a  utility called ld1.x which can generate
> both Norm-Conserving (NC) and Ultrasoft (US) PP's.  But I'm a novice in
> doing this thing and the pseudo-generating ifself is a very tricky thing
> in my mind.
>
> As a last resort, I take the liberty to write to you this mail for your
> help.  Would you be so kindly give me some hints or the parameters used
> to generate the pseudo which has been used by you or your group in some
> paper(s) for hafnium?  BTW, it will be most fortunate for me if you just
> has the pseudo at hand and would like to give me a copy of it.
>
> If I can get a copy of the pseudo, I'll
> send it to Paolo Giannozzi,<p.giannozzi at fisica.uniud.it>, so that he can
> update the PWSCF's website, and at the meantime, I'll  mention
> that it was used for the *corresponding* paper of yours.
>
> ---
> Hongyi Zhao <hongyi.zhao at gmail.com>
> Xinjiang Technical Institute of Physics and Chemistry
> Chinese Academy of Sciences
> GnuPG DSA: 0xD108493B
>

The original mails between David and me begins end here.
--------------------------------------------------