<div dir="ltr"><div>Thank you very much, that is exactly what I was looking for! </div><div> </div><div>All the best</div><div>Fabio </div> Em segunda-feira, 3 de junho de 2019 05:25:31 UTC-3, Matthias Krack escreveu:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"> <div link="blue" vlink="purple" lang="EN-US"> <div> Hi Fabio The wfn restart file printing is controlled by <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCF/PRINT/RESTART/EACH.html#QS_SCF" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FFORCE_EVAL%2FDFT%2FSCF%2FPRINT%2FRESTART%2FEACH.html%23QS_SCF\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGtOp2PGOVdeSb_QWysqnynUYNhVw';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FFORCE_EVAL%2FDFT%2FSCF%2FPRINT%2FRESTART%2FEACH.html%23QS_SCF\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGtOp2PGOVdeSb_QWysqnynUYNhVw';return true;"> https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCF/PRINT/RESTART/EACH.html#QS_SCF</a> and setting QS_SCF to 0 might have the effect you are looking for. HTH Matthias From: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="3GsAautiBwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a> <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="3GsAautiBwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a>> On Behalf Of Fabio Ribeiro Sent: Freitag, 31. Mai 2019 18:11 To: cp2k <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="3GsAautiBwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a>> Subject: [CP2K:11835] Wave-function update <div> Dear Community, I have a simple question. I need to do a geometry optimization large system at the DFt level. The size of the Kohn-sham wave function (WFN) file generated is 2GB, and it takes some time to write it on disk. In order to speed up the calculation, I chose to write the wave function without backup copies, with the option "&SCF &PRINT &RESTART BACKUP_COPIES=0". That worked flawlessly. But I noticed that still the code updates the *RESTART.wfn file every 20 SCF iterations. Since convergence is a bit tricky (it usually takes 100-200 SCF steps to converge), I would like to know if it is possible to write only the converged SCF wavefunction at each optimization step, i.e., is there a option that makes the code update the wavefunction only once every geometry optimization step? Thank you very much for your attention, All the best Fabio </div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="3GsAautiBwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>. To post to this group, send email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="3GsAautiBwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a>. Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/group/cp2k';return true;" onclick="this.href='https://groups.google.com/group/cp2k';return true;">https://groups.google.com/group/cp2k</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/f115756d-7cfb-4072-8fce-8379148c9c2a%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/msgid/cp2k/f115756d-7cfb-4072-8fce-8379148c9c2a%40googlegroups.com?utm_medium\x3demail\x26utm_source\x3dfooter';return true;" onclick="this.href='https://groups.google.com/d/msgid/cp2k/f115756d-7cfb-4072-8fce-8379148c9c2a%40googlegroups.com?utm_medium\x3demail\x26utm_source\x3dfooter';return true;"> https://groups.google.com/d/msgid/cp2k/f115756d-7cfb-4072-8fce-8379148c9c2a%40googlegroups.com</a>. For more options, visit <a href="https://groups.google.com/d/optout" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/optout';return true;" onclick="this.href='https://groups.google.com/d/optout';return true;">https://groups.google.com/d/optout</a>. </div> </div> </blockquote></div>