Thanks very much! Best, Jade <div class="gmail_quote"><div dir="auto" class="gmail_attr">在2021年6月7日星期一 UTC+8 下午4:44:51<jgh> 写道： </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi orbital coefficients at general k-points are complex. regards Juerg Hutter -------------------------------------------------------------- Juerg Hutter Phone : <a href="tel:+41%2044%20635%2044%2091" value="+41446354491" target="_blank" rel="nofollow">++41 44 635 4491</a> Institut für Chemie C FAX : <a href="tel:+41%2044%20635%2068%2038" value="+41446356838" target="_blank" rel="nofollow">++41 44 635 6838</a> Universität Zürich E-mail: <a href data-email-masked rel="nofollow">h...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href data-email-masked rel="nofollow">c...@googlegroups.com</a> wrote: ----- To: "cp2k" <<a href data-email-masked rel="nofollow">c...@googlegroups.com</a>> From: "jade panda" Sent by: <a href data-email-masked rel="nofollow">c...@googlegroups.com</a> Date: 06/05/2021 03:30PM Subject: Re: [CP2K:15520] Data-type problem of wavefunction in gaussian cube files Dear Juerg, Thanks for your suggestion. It helps me a lot. By the way, I have a new question: for other k-point than gamma point, the primitive function is still real number, but the MO coefficients will be complex number. Is it right? Thanks. Regards, Jade 在2021年6月5日星期六 UTC+8 下午8:30:06<jgh> 写道： Hi CP2K, like most other QC codes, is using spherical harmonics in their real form. <a href="https://en.wikipedia.org/wiki/Spherical_harmonics" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://en.wikipedia.org/wiki/Spherical_harmonics&source=gmail&ust=1623171814190000&usg=AFQjCNF8dwOA_Ve8nxWO7-10YedbYja91Q">https://en.wikipedia.org/wiki/Spherical_harmonics</a> regards Juerg Hutter -------------------------------------------------------------- Juerg Hutter Phone : <a href="tel:+41%2044%20635%2044%2091" value="+41446354491" target="_blank" rel="nofollow">++41 44 635 4491</a> Institut für Chemie C FAX : <a href="tel:+41%2044%20635%2068%2038" value="+41446356838" target="_blank" rel="nofollow">++41 44 635 6838</a> Universität Zürich E-mail: <a href data-email-masked rel="nofollow">h...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href data-email-masked rel="nofollow">c...@googlegroups.com</a> wrote: ----- To: "cp2k" <<a href data-email-masked rel="nofollow">c...@googlegroups.com</a>> From: "jade panda" Sent by: <a href data-email-masked rel="nofollow">c...@googlegroups.com</a> Date: 06/05/2021 01:52PM Subject: [CP2K:15518] Data-type problem of wavefunction in gaussian cube files Dear CP2K users, I am a relatively new CP2K user and try to calculate the example in official website (<a href="https://www.cp2k.org/howto:static_calculation" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://www.cp2k.org/howto:static_calculation&source=gmail&ust=1623171814190000&usg=AFQjCNF8y6vPnrdyyI8eCT2MAcnd7jKl5A">https://www.cp2k.org/howto:static_calculation</a>) using CP2K.8.1. By adding the PRINT-MO_CUBES section, I print the molecular orbits wavefunction in *.cube file. I find that the wavefunction volumetric datas are float numbers in it. But from the basis set form, the primitive funciton includes spherical harmonics function, which is a complex number (because of the exp(i*m*phi)‘s existence). so what's the relationship between the true wavefunction and it in cube file? Is it directly setting the exp(i*m*phi) to 1 or other method? I attach the the figures of few lines of *.cube file and primitive function formula here. Thanks for any suggestions! -- 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 data-email-masked rel="nofollow">cp...@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/1d33bf3f-6c5f-4486-ac6b-e634d0867c9dn%40googlegroups.com" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://groups.google.com/d/msgid/cp2k/1d33bf3f-6c5f-4486-ac6b-e634d0867c9dn%2540googlegroups.com&source=gmail&ust=1623171814190000&usg=AFQjCNF3PO7MQtBqI0TSRHRIx5cFfx6Bug">https://groups.google.com/d/msgid/cp2k/1d33bf3f-6c5f-4486-ac6b-e634d0867c9dn%40googlegroups.com</a>. [attachment "cube.png" removed by Jürg Hutter/at/UZH] [attachment "func.png" removed by Jürg Hutter/at/UZH] -- 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 data-email-masked rel="nofollow">cp...@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/c523371b-3458-4e64-ba4c-a8a49ef2c630n%40googlegroups.com" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://groups.google.com/d/msgid/cp2k/c523371b-3458-4e64-ba4c-a8a49ef2c630n%2540googlegroups.com&source=gmail&ust=1623171814190000&usg=AFQjCNFRhCr_emcTLlbXzUg__weA_oS-SQ">https://groups.google.com/d/msgid/cp2k/c523371b-3458-4e64-ba4c-a8a49ef2c630n%40googlegroups.com</a>. </blockquote></div>