[Pw_forum] XSPectra calculations!
Ari P Seitsonen
Ari.P.Seitsonen at iki.fi
Mon Nov 15 21:54:36 CET 2010
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.
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 =
> Fortran runtime error: End of file
> Error condition encountered during test: exit status = 2
> 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,
> On Mon, Nov 15, 2010 at 2:16 PM, Ari P Seitsonen <Ari.P.Seitsonen at iki.fi>
> Dear Harli,
> Did you execute 'make xspectra' in the directory of the source
> 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
> on the theory behind the code from the institute in Paris where
> Greetings from Zurich,
> Ari P Seitsonen / Ari.P.Seitsonen at iki.fi /
> 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
> > 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
> > help in this.
> > Thanks,
> > Harli
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