Dear Michele, there is just a mistake in the allocation. I have attached a version that should avoid the problem. <br><br>bests<br><br>Layla<br><br><br><div class="gmail_quote">2011/10/28 Michele Pisarra <span dir="ltr"><<a href="mailto:michelepisarra@yahoo.it">michelepisarra@yahoo.it</a>></span><br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div><div style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255); font-family: times new roman,new york,times,serif; font-size: 12pt;">
<div><span>thank you for the answer</span></div><div><span>In any case I wasn't able to run the pw2gw.x. </span></div><div><span>I wasn't able to find an input file to mimic, nor a help file in the documentation folder.</span></div>
<div><span>I run the code with an input file like this one</span></div><div><span></span> </div><div><span>&INPUTPP</span></div><div><span><span> <span> <span> <span> <span> prefix = 'myprefix' ,</span></span></span></span></span></span></div>
<div><span><span><span><span><span><span><span> <span> <span> <span> <span> outdir = 'mydir',</span></span></span></span></span></span></span></span></span></span></span></div><div><span><span><span><span><span><span><span><span><span><span><span><span> <span> <span> <span> <span> what = 'gw',</span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></div>
<div><span><span><span><span><span><span><span><span><span><span><span><span><span><span><span><span><span> <span> <span> <span><span>use_gmaps = .FALSE. </span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></div>
<div><span><span><span><span><span><span><span><span><span><span><span><span><span><span><span><span><span><span><span><span><span>/</span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></div>
<div><span><span><span><span><span><span><span><span><span><span><span><span><span><span><span><span><span><span><span><span><span>myprefix and mydir are taken from a previous scf calculation.</span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></div>
<div><span><span><span><span><span><span><span><span><span><span><span><span><span><span><span><span><span><span><span><span><span>I added last two fields after reading the pw2gw.f90, but I'm not experienced with fortran, so probably I made some mistakes.</span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></div>
<div><span><span><span><span><span><span><span><span><span><span><span><span><span><span><span><span><span><span><span><span><span>I run the code in this
way:</span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></div><div><span><span><span><span><span><span><span><span><span><span><span><span><span><span><span><span><span><span><span><span><span>espressodir/../PP/pw2gw.x < <a href="http://file.in" target="_blank">file.in</a> > file.out</span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></div>
<div><span><span><span><span><span><span><span><span><span><span><span><span><span><span><span><span><span><span><span><span><span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></span> </div>
<div><span><span><span><span><span><span><span><span><span><span><span><span><span><span><span><span><span><span><span><span><span>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:</span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></div><div>"At line 452 of file pw2gw.f90</div><div>Fortran runtime error: Attemtping to allocate already allocated array 'vec_tab_d2y' "</div>
<div>Thank you</div><div>Michele</div><div> </div><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><font face="Arial" size="2"><div style="margin: 5px 0px; padding: 0px; border: 1px solid rgb(204, 204, 204); min-height: 0px; line-height: 0pt; font-size: 0px;" readonly>
</div><b><span style="font-weight: bold;">Da:</span></b> Layla Martin-Samos <<a href="mailto:lmartinsamos@gmail.com" target="_blank">lmartinsamos@gmail.com</a>><br><b><span style="font-weight: bold;">A:</span></b> PWSCF Forum <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>
<b><span style="font-weight: bold;">Cc:</span></b> Michele Pisarra <<a href="mailto:michelepisarra@yahoo.it" target="_blank">michelepisarra@yahoo.it</a>><br><b><span style="font-weight: bold;">Inviato:</span></b> Venerdì 28 Ottobre 2011 14:12<br>
<b><span style="font-weight: bold;">Oggetto:</span></b> Re: [Pw_forum] QE interface to DP code<br></font><div><div></div><div class="h5"><br><div>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.<br>
<br>bests<br><br>Layla <br><br><div>2011/10/28 Stefano Baroni <span dir="ltr"><<a href="mailto:baroni@sissa.it" rel="nofollow" target="_blank">baroni@sissa.it</a>></span><br><blockquote style="margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex; border-left: 1px solid rgb(204, 204, 204);">
<div style="word-wrap: break-word;">what is "the DP code"?<div>I think that the TDDFT codes distributed with QE are directly interfaced with pw.x</div><div>See: <a href="http://dx.doi.org/10.1016/j.cpc.2011.04.020" rel="nofollow" target="_blank">http://dx.doi.org/10.1016/j.cpc.2011.04.020</a></div>
<div>SB</div><div><br><div><div><div></div><div><div>On Oct 28, 2011, at 11:31 AM, Michele Pisarra wrote:</div><br></div></div><blockquote type="cite"><div><div></div><div><div><div style="color: rgb(0, 0, 0); font-family: times new roman,new york,times,serif; font-size: 12pt; background-color: rgb(255, 255, 255);">
<div>Hi everyone.</div><div>Is it possible to use the output obtained with Quantum Espresso as an input for the TDDFT code PW?</div><div>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?</div>
<div> However there are no intruction to prepare the input file and run this code in the doc directory.</div><div>Thank you.</div><div>Best Regards,</div><div> </div><div>Michele Pisarra, PhD Student,</div><div>Dipartimento di Fisica, Università della Calabria</div>
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