<div>Yeap. Topology is here.</div><div><br></div><div><br></div><div>Best regards,</div><div>Alexander Kazakov<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">пятница, 25 июня 2021 г. в 15:55:24 UTC+2, Alexander Kazakov: <br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div>Dear CP2K community,</div><div><br></div><div>I am simulating 64
molecules of water using DFT in NVT ensemble using PBC. I interested in
dipole moment values as a trajectory with MD step. <br></div><div><br></div><div>Here is what I have so far:</div><div><img alt="DM_xyz_total.png" width="542px" height="353px" src="https://groups.google.com/group/cp2k/attach/6e1133f88870f/DM_xyz_total.png?part=0.2&view=1"><br></div><div><span></span><br></div><div>You
can see 4 curves: 3 of them are components (x,y,z) and the last one is
the length of the vector. All of them are functions of the MD step.<br></div><br>Let's
focus on curves that correspond to x and z components. You can see that
there is a kind of "jump" at certain ranges. These "jump" actually
resemble a crossing kind of boundary condition. You can see how well it
is fit the blue curve on the top to the bottom (the same is applied for
the purple curve).<br>Personally, I think it is indeed a kind of boundary condition, however, I have no idea what 30 means.<br><br>Then I found these certain steps where it happens:<div><br></div><div>MD STEP<br></div><div>26</div><div> X= -19.18787840 Y= 5.85693184 Z= 29.55510907 Total= 35.72090144 <br></div><div>27</div><div> X= -19.18076162 Y= 5.52351367 Z= -29.53176935 Total= 35.64458192<br></div><br>So
the z component apparently changed the sign. So I thought that
something horrible happened in the system. I plotted position atom
change as a function of atom ID:<br>(if the picture has very poor quality, please find enclosed pdf version)<div><span></span><img alt="26-27_diff.png" width="542px" height="311px" src="https://groups.google.com/group/cp2k/attach/6e1133f88870f/26-27_diff.png?part=0.1&view=1"><br></div><div><br></div>Alright,
there is an interesting plot here. We see the different amplitude of
change through the atom IDs. So first 2/3 of the curve correspond to
hydrogen atoms displacement, whereas the last part corresponds to oxygen
atoms.<br><br><u>So back to questions.</u> Could you tell me, why some
components of the dipole moment "jump" changing the sigh? Is it possible
to force dipole moment to stay on one side of the "boundary"? There are
no doubts that hydrogen atoms should move "actively" than oxygen atoms,
but I don't understand what has changed dramatically in the system.
Lastly, if you can give me a hint for number 30 in the boundary (see
figure), I would be thankful!<br><div><br></div>As because I check CP2K
6.1, 7.1, 8.1, and 8.2 and I got the same behaviour with jumps I assume
that I did something wrong or misunderstand something.<br>Please find enclosed FORCE_EVAL section of my script.<div><br></div><div>Additionally I am sending topology of the system.<br></div><div><br></div><div>If additionaly information is required, please let me know.<br></div><div><br></div><div>Best regards,<br>Alexander Kazakov</div><div><br><br></div></blockquote></div>