[Pw_forum] problem with uspp2upf tools

[Dal Corso Andrea]

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? 
>  

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
>         
>         
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> 
> 
> -- 
> 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