Dear Juerg,<div><br></div><div>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.</div><div><div><br></div><div>Regards,</div><div>Jade</div></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2021年6月5日星期六 UTC+8 下午8:30:06<jgh> 写道：<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi
<br>
<br>CP2K, like most other QC codes, is using spherical harmonics in their real form.
<br><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=1622983554552000&usg=AFQjCNH4PzVTRrLTrZ3BOurKH7Vo7QhzFQ">https://en.wikipedia.org/wiki/Spherical_harmonics</a>
<br>
<br>regards
<br>
<br>Juerg Hutter
<br>--------------------------------------------------------------
<br>Juerg Hutter                         Phone : <a href="tel:+41%2044%20635%2044%2091" value="+41446354491" target="_blank" rel="nofollow">++41 44 635 4491</a>
<br>Institut für Chemie C                FAX   : <a href="tel:+41%2044%20635%2068%2038" value="+41446356838" target="_blank" rel="nofollow">++41 44 635 6838</a>
<br>Universität Zürich                   E-mail: <a href data-email-masked rel="nofollow">h...@chem.uzh.ch</a>
<br>Winterthurerstrasse 190
<br>CH-8057 Zürich, Switzerland
<br>---------------------------------------------------------------
<br>
<br>-----<a href data-email-masked rel="nofollow">c...@googlegroups.com</a> wrote: -----
<br>To: "cp2k" <<a href data-email-masked rel="nofollow">c...@googlegroups.com</a>>
<br>From: "jade panda" 
<br>Sent by: <a href data-email-masked rel="nofollow">c...@googlegroups.com</a>
<br>Date: 06/05/2021 01:52PM
<br>Subject: [CP2K:15518] Data-type problem of wavefunction in gaussian cube files
<br>
<br>Dear CP2K users,
<br>
<br>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=1622983554552000&usg=AFQjCNF-Co1j5LNMY9gQn1R1tFYZ3YSiYQ">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? 
<br>
<br>I attach the the figures of few lines of *.cube file and primitive function formula here. Thanks for any suggestions!  
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<br> 
<br>
<br>[attachment "cube.png" removed by Jürg Hutter/at/UZH]
<br>[attachment "func.png" removed by Jürg Hutter/at/UZH]
<br></blockquote></div>