Dear Michele, there is just a mistake in the allocation. I have attached a version that should avoid the problem.
bests Layla 2011/10/28 Michele Pisarra <michelepisarra at yahoo.it> > thank you for the answer > In any case I wasn't able to run the pw2gw.x. > I wasn't able to find an input file to mimic, nor a help file in the > documentation folder. > I run the code with an input file like this one > > &INPUTPP > prefix = 'myprefix' , > outdir = 'mydir', > what = 'gw', > use_gmaps = .FALSE. > / > myprefix and mydir are taken from a previous scf calculation. > I added last two fields after reading the pw2gw.f90, but I'm not > experienced with fortran, so probably I made some mistakes. > I run the code in this way: > espressodir/../PP/pw2gw.x < file.in > file.out > > The program starts running and writes something in some temporary files I > suppose ( fort.15; matrixelements; k.dat; QPLDA) and then stops with the > following error: > "At line 452 of file pw2gw.f90 > Fortran runtime error: Attemtping to allocate already allocated array > 'vec_tab_d2y' " > Thank you > Michele > > *Da:* Layla Martin-Samos <lmartinsamos at gmail.com> > *A:* PWSCF Forum <pw_forum at pwscf.org> > *Cc:* Michele Pisarra <michelepisarra at yahoo.it> > *Inviato:* Venerd? 28 Ottobre 2011 14:12 > *Oggetto:* Re: [Pw_forum] QE interface to DP code > > Dear Michele, if I remember correctly pw2gw.f90 is the interface for the > Olivia Pulci's GW code. I am not sure at all that the same interface works > for DP (Valerio Olevano's code, also maintained by Francesco Sottile). Maybe > you should ask directly to that people. > > bests > > Layla > > 2011/10/28 Stefano Baroni <baroni at sissa.it> > > what is "the DP code"? > I think that the TDDFT codes distributed with QE are directly interfaced > with pw.x > See: http://dx.doi.org/10.1016/j.cpc.2011.04.020 > SB > > On Oct 28, 2011, at 11:31 AM, Michele Pisarra wrote: > > Hi everyone. > Is it possible to use the output obtained with Quantum Espresso as an input > for the TDDFT code PW? > I know that the input to the DP code is a *.KSS file. I search through the > internet and I found that the post processing code pw2gw should do the job, > in it right? > However there are no intruction to prepare the input file and run this > code in the doc directory. > Thank you. > Best Regards, > > Michele Pisarra, PhD Student, > Dipartimento di Fisica, Universit? della Calabria > Via P. Bucci, Cubo 31 C VI piano, 87036, Rende (CS), Italy > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > --- > Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste > http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / > stefanobaroni (skype) > > La morale est une logique de l'action comme la logique est une morale de la > pens?e - Jean Piaget > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111028/18895734/attachment-0001.htm -------------- next part -------------- A non-text attachment was scrubbed... Name: pw2gw.f90 Type: text/x-fortran Size: 38074 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20111028/18895734/attachment-0001.bin
