<div dir="ltr"><div>Thank you, Dr. Hutter.</div><div>Sincerely</div><div>Victor </div></div> <div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Dec 17, 2021 at 1:51 PM <<a href="mailto:hutter@chem.uzh.ch">hutter@chem.uzh.ch</a>> wrote: </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi you have an inconsistent definition of the cell. The code apparently picks up the (wrong) definition of the 3 cell vectors (A, B, C) and ignores the angles. You want to define either ABC and ALPHA_BETA_GAMMA (Cell vector length and angles) or the correct Cell vectors A and B and C. &CELL SYMMETRY TRICLINIC A 5.83752969 0.00000000 0.000000000 B 0.00000000 5.83752969 0.000000000 C 0.00000000 0.00000000 13.02123451 ALPHA_BETA_GAMMA 77.2199087 77.2199087 89.79930017 PERIODIC XYZ &END CELL regards Juerg Hutter -------------------------------------------------------------- Juerg Hutter Phone : ++41 44 635 4491 Institut für Chemie E-mail: <a href="mailto:hutter@chem.uzh.ch" target="_blank">hutter@chem.uzh.ch</a> Universität Zürich Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> wrote: ----- To: "cp2k" <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>> From: "Victor Volkov" Sent by: <a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> Date: 12/17/2021 11:00AM Subject: [CP2K:16387] Mn spinel: spin and SCI Good evening/Good morning Mn based spinel materials are known for their peculear properties. I am test-running various settings for 2 Li4Mn5O12 where 10 Mn4+ may have 30 unpaired electrons in a unit cell. Becuase of this, regrdless few atoms in a unit cell, such system might take a long time. (I use cp2k 9 compiled under cygwin on my notebook Intel i7-8750H @ 2.20GHz/32 Gb). I attach the original cif, current input and output files. May be, a criticism would be good to record. Thank you. Victor PS: I have noticed that even though I instruct the cell to be triclinic, the putput file reports Alfa, Beta, Gama to be 90 deg, what seems to be a defect of cp2k -- 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="mailto:cp2k%2Bunsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/5c805680-cd87-4ebd-83e0-ec837693dc2bn%40googlegroups.com" rel="noreferrer" target="_blank">https://groups.google.com/d/msgid/cp2k/5c805680-cd87-4ebd-83e0-ec837693dc2bn%40googlegroups.com</a>. [attachment "Li4Mn5O12_mp-691115_computed.cif" removed by Jürg Hutter/at/UZH] [attachment "Li4Mn5O12.inp" removed by Jürg Hutter/at/UZH] [attachment "Li4Mn5O12.out" removed by Jürg Hutter/at/UZH] -- 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="mailto:cp2k%2Bunsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/OF0725EB10.639E3C68-ONC12587AE.003BA016-C12587AE.003BA017%40lotus.uzh.ch" rel="noreferrer" target="_blank">https://groups.google.com/d/msgid/cp2k/OF0725EB10.639E3C68-ONC12587AE.003BA016-C12587AE.003BA017%40lotus.uzh.ch</a>. </blockquote></div> -- 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="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CAK%2B-SSgCaq1M3sXTgBvYvoY7j_7hUHAMu3dtYBBnxgTPx83T1Q%40mail.gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/CAK%2B-SSgCaq1M3sXTgBvYvoY7j_7hUHAMu3dtYBBnxgTPx83T1Q%40mail.gmail.com</a>.