[Pw_forum] problem with uspp2upf tools

[Axel Kohlmeyer]

On 6/25/07, Dal Corso Andrea <dalcorso at sissa.it> wrote:
> On Mon, 2007-06-25 at 02:19 -0400, shruba at gmail.com wrote:
> > Thanks Paolo,
> >  I tried that option also,
> >  I cleaned the old files , and did everything in same machine but
> > still that is not working, In the Vanderbilt code I am getting another
> > file "filename.out"  do i need to convert those instead of uspp,
> > or Can i use any other pseudopotential format instead of UPF in
> > pwscf?

the use of UPF is highly recommended, since it can be read on
all platforms and contains all relevant information. for backward
compatibility, QE can in principle read text format uspp files (i.e.
processed with reform), if their name ends in .van or .vdb.

two more comments:
1) if you build your own pseudopotential files, you should know what
you are doing, i.e. read the documentation, which will tell you what
files are needed and what are not.

2) as paolo already mentioned, the binary format can change between
machines, but also between compilers. if you use the same compiler
with the same flags for QE and the uspp code, they should be readable.
for a couple more details, see e.g.:
http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/cpmd-linux.html#endian

cheers,
   axel.

>
> There is an utility program reform.x in the Vanderbilt distribution that
> converts the pseudopotential to a formatted file. I would try to use
> this program first and then convert the formatted file into UPF with
> uspp2upf.
>
> Hope this helps,
>
> Andrea
>
>
> > Regards
> >        shruba
> >
> > On 6/24/07, Paolo Giannozzi <giannozz at nest.sns.it> wrote:
> >
> >         On Jun 24, 2007, at 19:37 , shruba at gmail.com wrote:
> >
> >         > I tried couple other  uspp files also but getting same
> >         problem,
> >         > I noticed the uspp files I am using is binary files. is it
> >         creating
> >         > problem.
> >
> >         binary files produced on one machine are readable on another
> >         machine
> >         if and only if:
> >         - they use the same representation of numbers (most machines
> >         do)
> >         - they use the same "big-endian" or "little-endian" logic
> >         (i.e. most
> >         significant bits first or last, which is which I don't know
> >         and it
> >         doesn't
> >         matter as long as they are the same; according to Murphy's
> >         law,
> >         typically they are not the same).
> >
> >         > Can you please suggest me how to solve this problem
> >
> >         do everything on the same machine, or try compiler options to
> >         instruct the compiler to read the format you have.
> >
> >         Paolo
> >         ---
> >         Paolo Giannozzi, Democritos and University of Udine, Italy
> >
> >
> >         _______________________________________________
> >         Pw_forum mailing list
> >         Pw_forum at pwscf.org
> >         http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
> >
> > --
> > shruba gangopadhyay
> > graduate student
> > department of chemistry
> > university of central florida
> > orlando, FL-32826
> > 'friendship doubles joys and reduces sorrows by half' (Francis
> > Bacon).
> --
> Andrea Dal Corso                    Tel. 0039-040-3787428
> SISSA, Via Beirut 2/4               Fax. 0039-040-3787528
> 34014 Trieste (Italy)               e-mail: dalcorso at sissa.it
>
>
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>


-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
  Center for Molecular Modeling   --   University of Pennsylvania
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