<div dir="ltr"><p class="separator" style="text-align: center; clear: both;"><img src="cid:1593b49f-8f2c-4ff3-9af8-224749dc0e03" alt="TIM截图20190322102639.png" width="257" height="320" style="margin-left: 1em; margin-right: 1em;"></p><p class="separator" style="text-align: center; clear: both;"><img src="cid:f73afbb8-77e8-44d2-9703-d8c04e04e408" alt="TIM截图20190322102317.png" width="320" height="83" style="margin-left: 1em; margin-right: 1em;"></p>I submit my work with xyz, it does't work. Is it correct to add Nia and Nib to the last column of the xyz file?<br><br>在 2019年3月22日星期五 UTC+8上午12:02:28，Marcella Iannuzzi写道：<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">If you have problems with cif, just use a simple xyz. It works for sure. <div>Marcella</div><div><br><br>On Thursday, March 21, 2019 at 1:12:24 PM UTC+1, <a>jia...@gmail.com</a> wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hi Marcella<div>    </div><p style="text-align:center;clear:both"><img src="https://groups.google.com/group/cp2k/attach/a1f468319f866/TIM%E6%88%AA%E5%9B%BE20190321200946.png?part=0.1&view=1&authuser=0" alt="TIM截图20190321200946.png" width="320" height="169" style="margin-left:1em;margin-right:1em"></p><div>Thank you for your answer. Can you elaborate on how to set the atom type in the coordinate file? I set Nia, Nib in the last column of the .cif file, but this doesn't work.</div><div><br></div><div><br>在 2019年3月21日星期四 UTC+8下午4:13:29，Marcella Iannuzzi写道：<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">As the error message says, you have a typo in the input<div>BEAT instead of BETA.</div><div><br></div><div>The atom kind is defined in the coordinate file, there you can assign the different names. </div><div><br></div><div>Regards</div><div>Marcella<br><br>On Thursday, March 21, 2019 at 3:18:58 AM UTC+1, <a>jia...@gmail.com</a> wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hi CP2K users:<div><br></div><div>I'm studying a antiferromagnetic system using BS section, but there seems to be some mistake when I submit my work: non-compatible end of section BETA , File: 'Ni_surface.inp', Line: 128, Column: 1, Chunk: <BEAT>. How can I solve this error?</div><div><br></div><div>My BS section is written in the same way as <a href="https://github.com/misteliy/cp2k/blob/master/tests/QS/regtest-bs/cu2cl6_m3_clp6cud9.inp" rel="nofollow" target="_blank" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fgithub.com%2Fmisteliy%2Fcp2k%2Fblob%2Fmaster%2Ftests%2FQS%2Fregtest-bs%2Fcu2cl6_m3_clp6cud9.inp\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHGxTz4N0v39b7Liaarhy6IZ8LaTg';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fgithub.com%2Fmisteliy%2Fcp2k%2Fblob%2Fmaster%2Ftests%2FQS%2Fregtest-bs%2Fcu2cl6_m3_clp6cud9.inp\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHGxTz4N0v39b7Liaarhy6IZ8LaTg';return true;">https://github.com/misteliy/<wbr>cp2k/blob/master/tests/QS/<wbr>regtest-bs/cu2cl6_m3_clp6cud9.<wbr>inp</a> . So my another problem is: how does CP2K know which atoms are Ni1 and which ones are Ni2?</div><div><br></div><div>Tahnks!</div><div><br></div><p style="text-align:center;clear:both"><img src="https://groups.google.com/group/cp2k/attach/9fee43b252e66/TIM%E6%88%AA%E5%9B%BE20190320230817.png?part=0.2&view=1&authuser=0" alt="TIM截图20190320230817.png" width="320" height="97" style="margin-left:1em;margin-right:1em"></p><div><br><div><br></div><div><br></div></div></div></blockquote></div></div></blockquote></div></div></blockquote></div></div></blockquote></div>