<div dir="ltr">Thanks for your suggestion, it works. 在 2019年3月20日星期三 UTC+8下午4:26:02，Tiziano Müller写道：<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi Tianshu, please always post the input file as well, even if you did take it from an exercise. Based on the line of the CPABORT I'd guess that you didn't do all the modifications required in the exercise. Specifically, the following one: ! Task: insert METHOD keyword to use gaussian and augmented plane wave method !METHOD GAPW here you need to uncomment the METHOD line. XAS calculations require GAPW. Best regards, Tiziano On 20.03.19 08:14, Tianshu Jiang in Beijing wrote: > Hi, developers and users in this group, > I followed the tutorial GAPW_XAS calculation > <<a href="https://www.cp2k.org/exercises:2017_uzh_cp2k-tutorial:gapw?s[]=electric&s[]=dipole" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fexercises%3A2017_uzh_cp2k-tutorial%3Agapw%3Fs%5B%5D%3Delectric%26s%5B%5D%3Ddipole\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNG7AdDIlyj9YX3pAsCqBEtQxKs5ZQ';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fexercises%3A2017_uzh_cp2k-tutorial%3Agapw%3Fs%5B%5D%3Delectric%26s%5B%5D%3Ddipole\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNG7AdDIlyj9YX3pAsCqBEtQxKs5ZQ';return true;">https://www.cp2k.org/exercises:2017_uzh_cp2k-tutorial:gapw?s[]=electric&s[]=dipole</a>> and > run with cp2k 4.1. > The missing part (basis set and potential) in this example has > been replenished. But output file tells that CPASSERT failed. > Where maybe the problem? > Thanks for your reply ! > > 屏幕快照 2019-03-20 下午3.07.47.png > > > -- > 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="X5Eb-yXPCQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp2k+uns...@googlegroups.com</a> > <mailto:<a href="javascript:" target="_blank" gdf-obfuscated-mailto="X5Eb-yXPCQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp2k+uns...@googlegroups.com</a>>. > To post to this group, send email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="X5Eb-yXPCQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> > <mailto:<a href="javascript:" target="_blank" gdf-obfuscated-mailto="X5Eb-yXPCQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@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>. > 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>. -- Tiziano Müller University of Zurich Department of Chemistry Winterthurerstrasse 190 CH-8057 Zürich Tel: +41 44 63 54234 <a href="http://www.chem.uzh.ch" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fwww.chem.uzh.ch\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNEaSd80M-dQwlA8q5GEKkKY5wRCiQ';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fwww.chem.uzh.ch\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNEaSd80M-dQwlA8q5GEKkKY5wRCiQ';return true;">www.chem.uzh.ch</a> <a href="javascript:" target="_blank" gdf-obfuscated-mailto="X5Eb-yXPCQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">tizia...@chem.uzh.ch</a> </blockquote></div>