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 > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > >