<div dir="ltr">Dear Juerg, <div><br></div><div>Thanks for your reply, and sorry for not sending the input at the first place. Here it is attached. <br>I specify in in both sections the periodicity equals to NONE, is that correct?<br><br><div> &POISSON</div><div> PERIODIC NONE</div><div> POISSON_SOLVER MT</div><div> &END</div><div>########</div><div><div> &CELL</div><div> ABC 15. 15. 15.</div><div> PERIODIC NONE</div><div> &END CELL</div></div><div><br></div><div><br></div><div>Thanks, </div><div>Pablo</div><br>On Wednesday, March 29, 2017 at 12:43:33 PM UTC+2, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi
<br>
<br>are you using isolated system boundary conditions?
<br>This has to be specified in the Poisson solver and the cell sections.
<br>
<br>If no units are given, CP2K uses atomic units.
<br>
<br>regards
<br>
<br>Juerg Hutter
<br>
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<br>Juerg Hutter <wbr> Phone : ++41 44 635 4491
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<br>Date: 03/26/2017 10:40AM
<br>Subject: [CP2K:8855] Magnetic dipole moments for isolated molecule
<br>
<br>Dear developers & users,
<br>
<br>I am trying to get the magnetic dipole moments for a MD of an isolated molecule using the keywords (cp2k.v3.0):
<br> &MOMENTS MAGNETIC T PERIODIC F FILENAME DIPOLES MAX_MOMENT 1 ADD_LAST NUMERIC COMMON_ITERATION_LEVELS 1 &EACH MD 8 &END EACH REFERENCE ZERO &END
<br>
<br>Then, in my file of dipoles it is written the word WRONG whenever the magnetic dipoles are printed:
<br>
<br> Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 Charges Electronic= -18.00000000 Core= 18.00000000 Total= 0.00000000 Dipoles are based on the traditional operator. Dipole moment [Debye] X= -0.78673664 Y= -1.88868571 Z= 0.12870598 Total= 2.05003743 Magnetic Dipole Moment [WRONG] X= 2.88714903 Y= 0.54149939 Z= 0.38133957 Total= 2.96213959 :
<br>are they releable? if yes, in which units are supposed to be?
<br>Thanks a lot, Pablo
<br>
<br>
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