I also found a python library which actually works - ASE. https://wiki.fysik.dtu.dk/ase/. It is easy to install. Unfortunately, the documentation is no where near complete, but with some reading of the source and examples on internet I was able to use it to determine the High-symmetry K-points. It works for any given system. No errors so far. Here is an example of how to use it:<div><br></div><div>run the python interpreter with:</div><div>python</div><div><br></div><div>then type:</div><div>from ase.io import read<br>atoms = read("opt_x771.pdb")<br>bandpath = atoms.cell.bandpath()<br>print(bandpath)<br>bandpath.special_points<br></div><div><br></div><div>it will give you both generated PATHs and the B_VECTOR coordinates of every Hygh-symmetry K-point.</div><div><br></div><div>Another way is to put it in a simply script. I also made a perl script to parse the results and organize them into directly usable cp2k input - the two files attached. For the perl script simply copy and paste (in " ") the python script results from STDOUT from:</div><div>print(bandpath)<br></div><div><br></div><div>and:</div><div>bandpath.special_points<br></div><div><br></div><div>directly into the perl sctipt. For example:</div><div><br></div><div>./kpoints.py input_geom.pdb</div><div><br></div><div>./parse_pykpts_paste.pl "BandPath(path='GMKGALHA,LM,KH', cell=[3x3], special_points={AGHKLM}, kpts=[12x3])</div>{'G': array([0., 0., 0.]), 'A': array([ 0. , 0. , -0.5]), 'H': array([ 0.33333333, -0.33333333, -0.5 ]), 'K': array([ 0.33333333, -0.33333333, 0. ]), 'L': array([ 0.5, 0. , -0.5]), 'M': array([0.5, 0. , 0. ])}"<div><br></div><div>and it will give you the following result:</div><div><br></div><div>&KPOINT_SET ! GMKGALHA<br> UNITS B_VECTOR<br> SPECIAL_POINT G 0. 0. 0.<br> SPECIAL_POINT M 0.5 0. 0.<br> SPECIAL_POINT K 0.33333333 -0.33333333 0.<br> SPECIAL_POINT G 0. 0. 0.<br> SPECIAL_POINT A 0. 0. -0.5<br> SPECIAL_POINT L 0.5 0. -0.5<br> SPECIAL_POINT H 0.33333333 -0.33333333 -0.5<br> SPECIAL_POINT A 0. 0. -0.5<br> NPOINTS 20<br>&END KPOINT_SET<br>&KPOINT_SET ! LM<br> UNITS B_VECTOR<br> SPECIAL_POINT L 0.5 0. -0.5<br> SPECIAL_POINT M 0.5 0. 0.<br> NPOINTS 20<br>&END KPOINT_SET<br>&KPOINT_SET ! KH<br> UNITS B_VECTOR<br> SPECIAL_POINT K 0.33333333 -0.33333333 0.<br> SPECIAL_POINT H 0.33333333 -0.33333333 -0.5<br> NPOINTS 20<br>&END KPOINT_SET<br></div><div><br></div><div>Adjust NPOINTS as appropriate. K-point calculation in cp2k require a lot of RAM memory - the system may freeze. More reasonable value can be NPOINTS 10 or even lower for larger systems.</div><div><br></div><div>Best Regards,</div><div>Dobromir</div><div><br></div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, January 2, 2023 at 12:35:23 PM UTC+2 DMT wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">I found a software called vaspkit, it was available from github and it does not require vasp to run. It requires only a POSCAR file with a defined cell and atom coordinates (you can export to POSCAR with VMD). Unfortunately, sometimes vaspkit works and sometimes it does not. There are simply cases where it prints the files without the information inside of them - no rotated geometry (cell definition + coordinates after the High-symmetry K-points are found) and no K-points.<div><br></div><div>Best Regards,</div><div>Dobromir<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Sunday, January 1, 2023 at 1:37:26 AM UTC+2 DMT wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hello,<div><br></div><div>to my understanding automatically generated K-points cannot serve as well as the actual Special K-points for the Brillouine zone in reciprocal space.</div><div><br></div><div>I tried using the tool SeeK-path (<a href="https://www.materialscloud.org/work/tools/seekpath" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://www.materialscloud.org/work/tools/seekpath&source=gmail&ust=1672742124902000&usg=AOvVaw2vzANEx6dhBj1bl4MXfa3S">https://www.materialscloud.org/work/tools/seekpath</a>) but often it gives wrong geometry (moves atoms around through cell walls in the elementary cell) regardless of adjustments in the cell dimensions. Any adjustment from dimensions too small to dimensions too big for the geometry gives (various, but still) errors. And there is no way to use it with the original geometry, as the Special Kpoints coordinates it gives are to only be used with the new cell definition and coordinates it gives.</div><div><br></div><div>Are there any other ways to find the actual Special points ?</div><div><br></div><div>Best Regards,</div><div>Dobromir</div></blockquote></div></blockquote></div> <p></p> -- <br /> You received this message because you are subscribed to the Google Groups "cp2k" group.<br /> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br /> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/bb64e783-97ad-442b-a0c9-322764490be0n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/bb64e783-97ad-442b-a0c9-322764490be0n%40googlegroups.com</a>.<br />