<div dir="ltr"><font face="times new roman, serif">Hi Müller, </font><div><font face="times new roman, serif">the program I am using is cp2k 4.1, I will reinstall newer version to test my system.</font></div><div><font face="times new roman, serif"><br></font></div><div><font face="times new roman, serif">By the way, what key words should I added to the input file if I want to do a non-primitive calculation ?</font></div><div><font face="times new roman, serif">Or there is some tutorial to refer ? And how should I deal with the data for plotting to get a fig compared to those in </font><span style="font-family: "times new roman", serif;">literature</span><span style="font-family: "times new roman", serif;">? </span></div><div><font face="times new roman, serif">I have been using the script </font>cp2k_bs2csv.py <font face="times new roman, serif">and another python </font><span style="font-family: "times new roman", serif;">script written by myself to plot the fig. </span></div><div><font face="times new roman, serif"><br></font></div><div><font face="times new roman, serif">I major in computational mathematic, therefore, maybe I have no such clear </font></div><div><font face="times new roman, serif">insight into the </font><span style="font-family: "times new roman", serif;">calculation in solid physics and computational chemistry.</span></div><div><span style="font-family: "times new roman", serif;"><br></span></div><div><span style="font-family: "times new roman", serif;">Thanks for your patience !</span></div><div><br>在 2019年4月15日星期一 UTC+8下午5:32:44，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,
<br>
<br>The reason for the "messy" bandstructure is likely due to zone folding
<br>due to the use of a supercell/non-primitive unit cell.
<br>
<br>Futhermore, make sure that you use CP2K version 5.1 or newer since CP2K
<br>4.1 had a bug wrt the units for the special points vectors.
<br>
<br>Best regards,
<br>Tiziano
<br>
<br>On 15.04.19 07:41, Tianshu Jiang wrote:
<br>> Hi developers and users in CP2K community,
<br>>
<br>> I want to reproduce the result appearing in some literature, about
<br>> calculating band structure of GNR (graphene nano ribbons) .
<br>> But I am confused about the settings in section &KPOINT_SET. I use tools
<br>> provided by <a href="https://www.materialscloud.org/work/tools/seekpath" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.materialscloud.org%2Fwork%2Ftools%2Fseekpath\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHvn96MFDaSkD_Yx53FKq4bC_9L4g';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.materialscloud.org%2Fwork%2Ftools%2Fseekpath\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHvn96MFDaSkD_Yx53FKq4bC_9L4g';return true;">https://www.materialscloud.<wbr>org/work/tools/seekpath</a> help to
<br>> identify the coordinate of
<br>> high symmetry points.
<br>>
<br>> The setting of my system is as following
<br>>
<br>> |
<br>> &SUBSYS
<br>> &CELL
<br>> ABC [angstrom] 4.2608 2.4612 10
<br>> ALPHA_BETA_GAMMA 90. 90. 90.
<br>> #SYMMETRY HEXAGONAL
<br>> PERIODIC XYZ
<br>> MULTIPLE_UNIT_CELL 6 2 1
<br>> &END CELL
<br>> &TOPOLOGY
<br>> MULTIPLE_UNIT_CELL 6 2 1
<br>> &END TOPOLOGY
<br>> &COORD
<br>> SCALED
<br>> C 1./6. 1./2. 0.
<br>> C 1./2. 1./2. 0.
<br>> &END
<br>> |
<br>>
<br>> But the band structure looks messy, there are too many energy levels.
<br>> The plot of band structure looks
<br>>
<br>> gnr.png
<br>>
<br>>
<br>> I want to know how to extract useful energy levels and reproduce the
<br>> results in literature.
<br>> Thanks for all your suggestion.
<br>>
<br>>
<br>>
<br>>
<br>> --
<br>> You received this message because you are subscribed to the Google
<br>> Groups "cp2k" group.
<br>> To unsubscribe from this group and stop receiving emails from it, send
<br>> an email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="tNoeDFrwCQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.<wbr>com</a>
<br>> <mailto:<a href="javascript:" target="_blank" gdf-obfuscated-mailto="tNoeDFrwCQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@<wbr>googlegroups.com</a>>.
<br>> To post to this group, send email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="tNoeDFrwCQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a>
<br>> <mailto:<a href="javascript:" target="_blank" gdf-obfuscated-mailto="tNoeDFrwCQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a>><wbr>.
<br>> 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/<wbr>group/cp2k</a>.
<br>> 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/<wbr>optout</a>.
<br>
<br>--
<br>Tiziano Müller
<br>University of Zurich
<br>Department of Chemistry
<br>Winterthurerstrasse 190
<br>CH-8057 Zürich
<br>
<br>Tel: +41 44 63 54234
<br><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>
<br><a href="javascript:" target="_blank" gdf-obfuscated-mailto="tNoeDFrwCQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">tiz...@chem.uzh.ch</a>
<br></blockquote></div></div>