[Pw_forum] XSPectra calculations!

[Ari P Seitsonen]

Dear Harli,

   Did you check that
  1) the file 'C.wfc' is generated correctly (it's done inside the 
'run_example_diamond'), and if yes
  2) is it similar/same as 'reference/C.wfc'?

   If the two files 'C.wfc' do not match please check for any error 
messages during the execution of the script.

     Greetings,

        apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
   Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
   Physikalisch-Chemisches Institut der Universitaet Zuerich
   Tel: +41 44 63 54 497  /  Mobile: +41 79 71 90 935


On Mon, 15 Nov 2010, Suman Dhayal wrote:

> Dear Paolo, Thank you for the quick help.
> 
> Dear Ari, Thank you for the guidelines and the references for reading, its
> really helpful of you. I was confused about whether I would have to
> separately make it or so. SO Thank You! I made it now and tried to run the
> example which did not run yet, it seems to be a format problem which I
> should be able to take care hopefully. If you would have a look at the
> error, it is like this :
> 
> running xspectra.x ...At line 2089 of file xspectra.f90 (unit = 33, file =
> 'C.wfc')
> Fortran runtime error: End of file
> Error condition encountered during test: exit status = 2
> Aborting
> 
> If you have any quick guidelines I would really appreciate it else I would
> try to work on it by myself.
> 
> Thank you so much,
> 
> Harli
> 
> On Mon, Nov 15, 2010 at 2:16 PM, Ari P Seitsonen <Ari.P.Seitsonen at iki.fi>
> wrote:
>
>       Dear Harli,
>
>         Did you execute 'make xspectra' in the directory of the source
>       code?
>       XSpectra is not created with 'make all', for example. After the
>       compilation you might want to study carefully the 'run_example'
>       and read
>       some of the papers from Christos Gougoussis and Matteo Calandra
>       on their
>       applications of the code; those will also lead you to more
>       references
>       on the theory behind the code from the institute in Paris where
>       they
>       work/worked.
>
>           Greetings from Zurich,
>
>              apsi
> 
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*
>       =-
>         Ari P Seitsonen / Ari.P.Seitsonen at iki.fi /
>       http://www.iki.fi/~apsi/
>         Physikalisch-Chemisches Institut der Universitaet Zuerich
>         Tel: +41 44 63 54 497  /  Mobile: +41 79 71 90 935
> 
> 
> On Mon, 15 Nov 2010, Suman Dhayal wrote:
> 
> > hi,
> >
> > Can anyone give some guidelines over how to do the XSpectra
> calculations
> > please? I don't see any README file in the example XSPectra/ too. So
> I tried
> > to just run it using ./run_example in the XSPectra/ but it doesn't
> find the
> > xspectra.x file in the bin/ as it is not there. So please-please a
> little
> > help in this.
> >
> > Thanks,
> >
> > Harli
> >
> >
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>