Hi Daniele, I'm encountering a similar issue, and I'm interested in reading a binary .wfn file, making some changes, and then restarting the calculation with a newly created .wfn file. I was wondering if you have found a way or have a script for this task. Any insights on creating a new .wfn for restarting calculations would be greatly appreciated. Best regards, Lili <div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, October 4, 2018 at 9:11:39 AM UTC-4 Daniele Ongari wrote: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div dir="ltr">Thanks I will try it! In the meanwhile I'm working on a script that reads the WFN and hopefully can combine the coefficient from different fragments. Daniele</div><div dir="ltr"> Il giorno martedì 2 ottobre 2018 10:18:32 UTC+2, Ole Schütt ha scritto:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex">Hi Daniele, I once wrote a parser for the molecular orbital coefficients in Python: <a href="https://github.com/ondrejkrejci/PPSTM/blob/master/pyPPSTM/ReadSTM.py#L520" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://github.com/ondrejkrejci/PPSTM/blob/master/pyPPSTM/ReadSTM.py%23L520&source=gmail&ust=1695220295326000&usg=AOvVaw1_g4aiz2O9wbAr-44wS_Fw">https://github.com/ondrejkrejci/PPSTM/blob/master/pyPPSTM/ReadSTM.py#L520</a> You can obtain the MO file like this: &DFT &PRINT &MO ON EIGVECS CARTESIAN FILENAME cartesian-mos &EACH QS_SCF 0 &END EACH &END MO &END PRINT &END DFT -Ole On 2018-09-27 10:09, Daniele Ongari wrote: > Thank you for the hint, but I think something is going weir with the > conversion: the orbitals look fine if printed in a cube but not on > molden. > I will try to understand how the WFN is written and parse it directly > then. Thanks! > > Il giorno mercoledì 19 settembre 2018 12:21:20 UTC+2, Daniele Ongari > ha scritto: > >> Dear CP2K developers, >> I'm wondering if the binary WFN files generated by CP2K contain the >> coefficients for the gaussian basis set, so: >> >> 1) is there a tool to read the coefficients for the wave function >> from WFN files? I need it for educational purpose! >> 2) is it possible to combine the coefficients for weakly interacting >> fragments, to speed up calculations for interaction energies by >> using previously converged WFN of isolated fragments? >> So, I would need to make the WFN readable, understand the >> formatting, mix the two sets of coefficients, convert the file to a >> new binary WFN and restart the calculation from this. >> Is there already such a tool? I'm interested to work on it and >> possibly automatize the procedure using AiiDA. >> >> I found a similar old thread, >> <a href="https://groups.google.com/forum/#!topic/cp2k/wab9r_ltk2A" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/forum/%23!topic/cp2k/wab9r_ltk2A&source=gmail&ust=1695220295326000&usg=AOvVaw1kbUuFpityCCcxHDQuyT7U">https://groups.google.com/forum/#!topic/cp2k/wab9r_ltk2A</a> [1], but it >> end up saying that RestartTools is not compatible with the newer >> versions of CP2K. >> >> Thanks > > -- > 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 rel="nofollow">cp2k+uns...@googlegroups.com</a>. > To post to this group, send email to <a rel="nofollow">cp...@googlegroups.com</a>. > Visit this group at <a href="https://groups.google.com/group/cp2k" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/group/cp2k&source=gmail&ust=1695220295326000&usg=AOvVaw3NvrzjsMEA-JLSKADXKCTh">https://groups.google.com/group/cp2k</a>. > For more options, visit <a href="https://groups.google.com/d/optout" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/optout&source=gmail&ust=1695220295326000&usg=AOvVaw2O8nMYmVfSNYRNS9zm8vpl">https://groups.google.com/d/optout</a>. > > > Links: > ------ > [1] <a href="https://groups.google.com/forum/#!topic/cp2k/wab9r_ltk2A" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/forum/%23!topic/cp2k/wab9r_ltk2A&source=gmail&ust=1695220295326000&usg=AOvVaw1kbUuFpityCCcxHDQuyT7U">https://groups.google.com/forum/#!topic/cp2k/wab9r_ltk2A</a> </blockquote></div></blockquote></div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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