Dear all,<br /><br />Thanks to Dr. Stein, I understood that my problem was rooted in a known bug of MO section of the code (please see https://github.com/cp2k/cp2k/issues/4396). I hope this will be useful also for other users that might encounter the same problem.<br /><br />Best wishes,<br />Reza <br /><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, October 27, 2025 at 11:01:18 AM UTC+1 Mohammadreza Shirazi 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;">Dear all,<br><br><div><span style="color:rgb(63,67,80);font-family:"Open Sans",sans-serif;font-size:14px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:left;text-indent:0px;text-transform:none;word-spacing:0px;white-space:pre-wrap;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;display:inline;float:none">I am trying to plot Fermi surface of a magnetic unit cell using the post SCF calculation. I used </span> &DFT&PRINT&MO<span style="color:rgb(63,67,80);font-family:"Open Sans",sans-serif;font-size:14px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:left;text-indent:0px;text-transform:none;word-spacing:0px;white-space:pre-wrap;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;display:inline;float:none"> section and symmetry off to output everything. The kpoints I read from the output is  4 times the kpoints in printed in the MO, my first guess was that it should come from an irreducible representation of the unitcell but as I understand this is not implemented in the code as it is indicated here </span><a href="https://arxiv.org/abs/2508.15559" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://arxiv.org/abs/2508.15559&source=gmail&ust=1762606651109000&usg=AOvVaw0vm_koZxsr-uNJJHy-gXZZ">https://arxiv.org/abs/2508.15559</a><span style="color:rgb(63,67,80);font-family:"Open Sans",sans-serif;font-size:14px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:left;text-indent:0px;text-transform:none;word-spacing:0px;white-space:pre-wrap;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;display:inline;float:none">. I searched also in the mailing list and did not find any appropriate tools, if already another method to output Fermi surface is available I really appreciate to know it. </span></div><div><span style="color:rgb(63,67,80);font-family:"Open Sans",sans-serif;font-size:14px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:left;text-indent:0px;text-transform:none;word-spacing:0px;white-space:pre-wrap;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;display:inline;float:none"><br></span></div><div><span style="color:rgb(63,67,80);font-family:"Open Sans",sans-serif;font-size:14px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:left;text-indent:0px;text-transform:none;word-spacing:0px;white-space:pre-wrap;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;display:inline;float:none">Thanks everyone,</span></div><div><span style="color:rgb(63,67,80);font-family:"Open Sans",sans-serif;font-size:14px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:left;text-indent:0px;text-transform:none;word-spacing:0px;white-space:pre-wrap;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;display:inline;float:none">Reza</span></div></blockquote></div>

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