<html><head><style>body{font-family:Helvetica,Arial;font-size:13px}</style></head><body><div style="font-family:Helvetica,Arial;font-size:13px">Thank you a lot for your help :)!</div> <br> <div class="gmail_signature"><div>Kind Regards,</div><div>Nevensky</div><div><br></div></div><div class="airmail_ext_on" style="color:black">From: <span style="color:black">Paolo Giannozzi</span> <a href="mailto:p.giannozzi@gmail.com"><p.giannozzi@gmail.com></a><br>Reply: <span style="color:black">Quantum ESPRESSO users Forum</span> <a href="mailto:users@lists.quantum-espresso.org"><users@lists.quantum-espresso.org></a><br>Date: <span style="color:black">6 October 2020 at 22:35:39</span><br>To: <span style="color:black">Quantum ESPRESSO users Forum</span> <a href="mailto:users@lists.quantum-espresso.org"><users@lists.quantum-espresso.org></a><br>Subject: <span style="color:black"> Re: [QE-users] gvectors.dat gone in QE 6.0 and beyond, how to extract it? <br></span></div><br> <blockquote type="cite" class="clean_bq"><span><div><div></div><div><div dir="ltr"><div>G-vectors are written to (but not read from) file "charge-density.dat" (default) or "charge-density.hdf5" (if HDF5 is enabled), together with the charge density. Note that it's not G-vectors that are written but Miller indices: G=i*b1+j*b2+k*b3, with b1,b2,b3 primitive reciprocal lattice vectors. See PW/src/io_rho_xml.f90 and routines read_rhog, write_rhog in Modules/io_base.f90</div><div><br></div><div>Paolo<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Oct 6, 2020 at 3:32 PM Neven Golenić <<a href="mailto:nevensky@hdd.hr" target="_blank">nevensky@hdd.hr</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div><div style="font-family:Helvetica,Arial;font-size:13px"><div>Since the new format in QE, I am unable to find out where G vectors are written, they used to be in the gvectors.dat file, however I cant find them anywhere now. How can they be read in the new format?</div><div><br></div><div>Help would be greatly appreciated.</div><div><br></div><div>Kind Regards,</div><div>Nevensky,</div></div><div><div> </div></div><br><div><div>—</div><div>Lijepi pozdrav,<br>Neven Golenić</div></div></div>
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