[Pw_forum] convert a pseudopotential in UPF format of PWSCF to CPMD format

[Adeagbo Waheed Adeniyi]

Thanks Axel for prompt reply to my mail.
Actually the potential I will like to convert
are
      Si.vbc.UPF
      O.LDA.US.RRKJ3.UPF

They appear in  example18 of
PWSCF version 2.1.5.

(  This example shows how to use cp.x to perform molecular dynamics
     simulation of SiO2.)

I want to try the same potential in the CPMD code itself in order to
compare the structure and the lattice constant for diamond-like
structure of SiO2 with  other potentials available in RUB
webpage.

Best regards.

Adeagbo



On Tue, 15 Nov 2005, Axel Kohlmeyer wrote:

> On Tue, 15 Nov 2005, Adeagbo Waheed Adeniyi wrote:
>
> WA> Dear PWSCF users,
>
> dear adeagbo,
>
> WA> Does anyone know how to convert a pseudopotential in UPF format of
> WA> PWSCF to a format that can be used in CPMD code.
>
> not as such. which one do you need to convert?
>
> you can use a few of the potentials directly, since
> there is (experimental) support for norm-conserving
> pseudopotentials UPF format. in my experience, recreating
> the potential file with the parameters given in the
> UPF file is the safer route.
>
> note that ultra-softs and potentials with NLCC are not
> supported at all with the UPF reader in cpmd.
>
>
> best regards,
>    axel.
>
> WA> Thanks
> WA>
> WA> Regards
> WA> Adeagbo
> WA>
> WA>
> WA> =====================================================================================
> WA> Waheed Adeniyi Adeagbo     e-mail:waheed.adeagbo at theochem.ruhr-uni-bochum.de
> WA>                                                  adeagbo at thp.uni-duisburg.de
> WA> Lehrstuhl fuer Theoretische Chemie          Phone: ++49(0)234/32-26751
> WA> Ruhr-Universitaet Bochum                    Fax:   ++49(0)234/32-14045
> WA> Universitaetsstrasse 150
> WA> D-44780 Bochum, Germany
> WA> =======================================================================================
> WA> "The intellect has little to do on the road to discovery. There comes
> WA> a leap in consciousness, call it intuition or what you will, and the
> WA> solution comes to you and you don't know how or why."
> WA>                                                      -- AlbertEinstein
> WA>
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> WA>
>
> -- 
> =======================================================================
> Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
>   Center for Molecular Modeling   --   University of Pennsylvania
> Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
> tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
> =======================================================================
> If you make something idiot-proof, the universe creates a better idiot.
>

=====================================================================================
Dr. Waheed Adeniyi Adeagbo     e-mail:waheed.adeagbo at theochem.ruhr-uni-bochum.de
                                                 adeagbo at thp.uni-duisburg.de 
Lehrstuhl fuer Theoretische Chemie          Phone: ++49(0)234/32-26751
Ruhr-Universitaet Bochum                    Fax:   ++49(0)234/32-14045
Universitaetsstrasse 150
D-44780 Bochum, Germany
=======================================================================================
"The intellect has little to do on the road to discovery. There comes
a leap in consciousness, call it intuition or what you will, and the
solution comes to you and you don't know how or why."
                                                     -- AlbertEinstein