<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div class="">Dear Tomas,</div><div class=""><br class=""></div>Thank you very much! I’ll ask there and stop spamming here.<div class=""><br class=""></div><div class="">Best Regards,</div><div class="">Chenghan<br class=""><div><br class=""><blockquote type="cite" class=""><div class="">On Aug 27, 2020, at 4:46 AM, Thomas Kühne <<a href="mailto:tku...@gmail.com" class="">tku...@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><meta http-equiv="Content-Type" content="text/html; charset=utf-8" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Dear Chenghan, <div class=""><br class=""></div><div class="">this definitely possible, but I suspect not implemented. Applying the bias to </div><div class="">the centroid is not only easier, but apart from unusual scenarios IMHO also </div><div class="">equivalent. In any case, this seems more like a topic for the i-Pi marling list. </div><div class=""><br class=""></div><div class="">Greetings, </div><div class="">Thomas</div><div class=""><div class=""><br class=""><blockquote type="cite" class=""><div class="">Am 27.08.2020 um 05:40 schrieb Chenghan Li <<a href="mailto:lch0...@gmail.com" class="">lch0...@gmail.com</a>>:</div><br class="Apple-interchange-newline"><div class=""><meta http-equiv="Content-Type" content="text/html; charset=utf-8" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Hi Tomas,<div class=""><br class=""></div><div class="">Thanks a lot for the paper!</div><div class=""><br class=""></div><div class="">I can see that the bias forces were acted on the centroid in the example of H5O2+ in Section 4.5 of the paper.</div><div class=""><br class=""></div><div class="">I am wondering if it is possible to calculate and apply bias forces on each PIMD bead instead?</div><div class=""><br class=""></div><div class="">Best Regards,</div><div class="">Chenghan</div><div class=""><div class=""><br class=""><blockquote type="cite" class=""><div class="">On Aug 26, 2020, at 3:36 PM, Thomas Kühne <<a href="mailto:tku...@gmail.com" class="">tku...@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">Dear Chenghan, </span><div class="" style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;"><br class=""></div><div class="" style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;">yes, but please have a look at section 4.5 of: <a href="https://arxiv.org/pdf/1808.03824.pdf" class="">https://arxiv.org/pdf/1808.03824.pdf</a> </div><div class="" style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;">for details. </div><div class="" style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;"><br class=""></div><div class="" style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;">Cheers, </div><div class="" style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;">Thomas<br class=""><div class=""><br class=""><blockquote type="cite" class=""><div class="">Am 26.08.2020 um 22:07 schrieb Chenghan <<a href="mailto:lch0...@gmail.com" class="">lch0...@gmail.com</a>>:</div><br class="Apple-interchange-newline"><div class=""><div class="" style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;">Hi,</div><div class="" style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;"><br class=""></div><div class="" style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;">This is Chenghan. Thank Thomas and Jinggang for the information. That's very helpful!</div><div class="" style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;"><div class=""><div class="">I also want to use PLUMED in PIMD. A question I have:</div></div></div><div class="" style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;">Does i-Pi act on the bias forces from PLUMED on the centroid position or treat each bead independently and calculate bias forces for each bead seperately?</div><div class="" style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;"><br class=""></div><div class="" style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;">Best Regards,</div><div class="" style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;">Chenghan</div><div class="" style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;"><br class=""></div><div class="gmail_quote" style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;"><div dir="auto" class="gmail_attr">On Wednesday, August 14, 2019 at 7:52:24 AM UTC-5 Jinggang Lan wrote:<br class=""></div><blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-style: solid; border-left-color: rgb(204, 204, 204); padding-left: 1ex;"><div dir="ltr" class="">Constraint atoms lead to nonphysical velocity assignment. It has been fixed in I-PI but not in CP2K as Thomas mentioned.<div class=""></div></div><div dir="ltr" class=""><div class=""><br class="">On Monday, 12 August 2019 16:23:42 UTC+2, Yun An wrote:</div></div><div dir="ltr" class=""><div class=""><blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-style: solid; border-left-color: rgb(204, 204, 204); padding-left: 1ex;"><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class="">Dear Thomas,<br class=""><br class=""></div><div class="">Thank you very much for the kind reply. I tried with PINT module in cp2k, the weird thing is, I want to fix some atoms during the calculations, but it seems that the "CONSTRAINT" section didn't work, because the atoms which are supposed to be fixed moves a lot according to the structures it gives out. Do you know what is the problem and how to fix it?<br class=""><br class=""></div><div class="">I attached the input file, thanks a lot in advance.<br class=""><br class=""></div><div class="">Best regards,<br class=""></div><div class="">Yun<span class="Apple-converted-space"> </span><br class=""></div></div></div></div><br class=""></blockquote></div></div><div dir="ltr" class=""><div class=""><blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-style: solid; border-left-color: rgb(204, 204, 204); padding-left: 1ex;"><div class="gmail_quote"><div dir="ltr" class="">Thomas Kühne <<a rel="nofollow" class="">t...@gmail.com</a>> 于2019年8月1日周四 下午10:55写道：<br class=""></div></div></blockquote></div></div><div dir="ltr" class=""><div class=""><blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-style: solid; border-left-color: rgb(204, 204, 204); padding-left: 1ex;"><div class="gmail_quote"><blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-style: solid; border-left-color: rgb(204, 204, 204); padding-left: 1ex;"><div class="">Dear Yun, <div class=""><br class=""></div><div class="">yes the trajectories of the individual beads are in H2O-pos-*-<a href="http://1.xyz/" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=http://1.xyz&source=gmail&ust=1598558051857000&usg=AFQjCNGhZGhQ7kX_wcReq9CGtdscGFXQyQ" class="">1.xyz</a>, whereas the </div><div class="">centroid, which corresponds to the center of mass of the closed ring-polymer made </div><div class="">up of the imaginary-time replica, is in<span class="Apple-converted-space"> </span><a href="http://centroid-pos-1.xyz/" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=http://centroid-pos-1.xyz&source=gmail&ust=1598558051857000&usg=AFQjCNFfR6Dd6kM85_iKwu6c0Qi9sptRSg" class="">centroid-pos-1.xyz</a>. </div><div class="">Conceptually, conducting PIMD-based metadynamics should be rather straightforward, </div><div class="">however, since there is some bookkeeping is necessary to apply the bias potential </div><div class="">to the individual beads I suspect it not to directly work as is. Yet, via i-Pi v2 in conjunction </div><div class="">with PLUMED it is advertised to work:<span class="Apple-converted-space"> </span><a href="http://ipi-code.org/assets/pdf/manual.pdf" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=http://ipi-code.org/assets/pdf/manual.pdf&source=gmail&ust=1598558051857000&usg=AFQjCNERM_AVouKPxtrer2HnOKy8kj_T8w" class="">http://ipi-code.org/assets/pdf/manual.pdf</a></div><div class=""><br class=""></div><div class="">Best, </div><div class="">Thomas</div><div class=""><br class=""></div></div></blockquote></div></blockquote></div></div><div dir="ltr" class=""><div class=""><blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-style: solid; border-left-color: rgb(204, 204, 204); padding-left: 1ex;"><div class="gmail_quote"><blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-style: solid; border-left-color: rgb(204, 204, 204); padding-left: 1ex;"><div class=""><div class=""><div class=""><blockquote type="cite" class=""><div class="">Am 01.08.2019 um 19:19 schrieb Yun An <<a rel="nofollow" class="">an...@gmail.com</a>>:</div><br class=""></blockquote></div></div></div></blockquote></div></blockquote></div></div><div dir="ltr" class=""><div class=""><blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-style: solid; border-left-color: rgb(204, 204, 204); padding-left: 1ex;"><div class="gmail_quote"><blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-style: solid; border-left-color: rgb(204, 204, 204); padding-left: 1ex;"><div class=""><div class=""><div class=""><blockquote type="cite" class=""><div class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class="">Dear Thomas,<br class=""><br class=""></div><div class="">Thank you for the kind reply, it helps a lot. I still have some questions:<br class=""><br class=""></div><div class="">I use 4 beads to test h2o molecule, is it means the trajectory is represented by the average replica positions of each atom, in the current case, is the all the atom positions of these four H2O-pos-?-<a href="http://1.xyz/" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=http://1.xyz/&source=gmail&ust=1598558051857000&usg=AFQjCNEKPTwuMfGLLSPbqL984wLwhmWt0Q" class="">1.xyz</a><span class="Apple-converted-space"> </span>file?<br class=""><br class=""></div><div class="">Anther question is if I want to run MD simulations to see the quantum effects, for example, H2 and D2 diffusion in the metal surface, is it possible that cp2k combines PINT and metadynamics? Because the RUN_TYPE section to me is like either one can choose MD to perform normal MD or PINT to run PIMD, but not both at one calculations. So in such case, how should I consider quantum effects?<br class=""><br class=""></div><div class="">Thank you again for your help.<br class=""><br class=""></div><div class="">Best regards,<br class=""></div><div class="">Yun<span class="Apple-converted-space"> </span><br class=""></div></div></div></div></div><br class=""></div></blockquote></div></div></div></blockquote></div></blockquote></div></div><div dir="ltr" class=""><div class=""><blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-style: solid; border-left-color: rgb(204, 204, 204); padding-left: 1ex;"><div class="gmail_quote"><blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-style: solid; border-left-color: rgb(204, 204, 204); padding-left: 1ex;"><div class=""><div class=""><div class=""><blockquote type="cite" class=""><div class=""><div class="gmail_quote"><div dir="ltr" class="">Thomas Kühne <<a rel="nofollow" class="">t...@gmail.com</a>> 于2019年7月31日周三 下午4:16写道：<br class=""></div></div></div></blockquote></div></div></div></blockquote></div></blockquote></div></div><div dir="ltr" class=""><div class=""><blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-style: solid; border-left-color: rgb(204, 204, 204); padding-left: 1ex;"><div class="gmail_quote"><blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-style: solid; border-left-color: rgb(204, 204, 204); padding-left: 1ex;"><div class=""><div class=""><div class=""><blockquote type="cite" class=""><div class=""><div class="gmail_quote"><blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-style: solid; border-left-color: rgb(204, 204, 204); padding-left: 1ex;"><div class="">Dear Yun, <div class=""><br class=""></div><div class="">you can indeed conduct PIMD using the CP2K built-in PINT module, or using the driver mode </div><div class="">via the i-Pi program. The latter more functionality for more sophisticated PIMD simulations, </div><div class="">though the former already permits to conduct all sort of conventional PIMD simulations and has </div><div class="">the advantage of having everything in one package. </div><div class="">The<span class="Apple-converted-space"> </span><a href="http://centroid-pos-1.xyz/" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=http://centroid-pos-1.xyz/&source=gmail&ust=1598558051857000&usg=AFQjCNHyvw5fAgddVXGQrebZuGRclSfv1g" class="">centroid-pos-1.xyz</a><span class="Apple-converted-space"> </span>contains not the coordinates of every bead, but only the ones of the centroid, </div><div class="">i.e. the center of mass of the closed ring-polymer. The<span class="Apple-converted-space"> </span><a href="http://centroid-vel-1.xyz/" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=http://centroid-vel-1.xyz/&source=gmail&ust=1598558051857000&usg=AFQjCNFfyXwQuuPchUZ1Crd0Rf1EjfVoBg" class="">centroid-vel-1.xyz</a><span class="Apple-converted-space"> </span>contains the corresponding </div><div class="">velocities, but be aware that except the when centroid molecular dynamics is used, the dynamics of </div><div class="">the ring-polymer is unphysical, only static ensemble averages are. </div><div class=""><br class=""></div><div class="">Best, </div><div class="">Thomas</div></div></blockquote></div></div></blockquote></div></div></div></blockquote></div></blockquote></div></div><div dir="ltr" class=""><div class=""><blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-style: solid; border-left-color: rgb(204, 204, 204); padding-left: 1ex;"><div class="gmail_quote"><blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-style: solid; border-left-color: rgb(204, 204, 204); padding-left: 1ex;"><div class=""><div class=""><div class=""><blockquote type="cite" class=""><div class=""><div class="gmail_quote"><blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-style: solid; border-left-color: rgb(204, 204, 204); padding-left: 1ex;"><div class=""><div class=""><div class=""><blockquote type="cite" class=""><div class="">Am 30.07.2019 um 18:39 schrieb Yun An <<a rel="nofollow" class="">an...@gmail.com</a>>:</div><br class=""></blockquote></div></div></div></blockquote></div></div></blockquote></div></div></div></blockquote></div></blockquote></div></div><div dir="ltr" class=""><div class=""><blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-style: solid; border-left-color: rgb(204, 204, 204); padding-left: 1ex;"><div class="gmail_quote"><blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-style: solid; border-left-color: rgb(204, 204, 204); padding-left: 1ex;"><div class=""><div class=""><div class=""><blockquote type="cite" class=""><div class=""><div class="gmail_quote"><blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-style: solid; border-left-color: rgb(204, 204, 204); padding-left: 1ex;"><div class=""><div class=""><div class=""><blockquote type="cite" class=""><div class=""><div dir="ltr" class=""><p class="">Dear all,</p><p class=""><br class=""></p><p class="">I want to perform PIMD with cp2k, according to the manual, one can add a PINT session to run path integral simulations; also, can use i-PI mode DRIVER. What is the difference between those two, is that in principle they both can do PIMD? I tried a H2O molecule with run_type of PINT, then I got<span class="Apple-converted-space"> </span><a href="http://centroid-pos-1.xyz/" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=http://centroid-pos-1.xyz/&source=gmail&ust=1598558051857000&usg=AFQjCNHyvw5fAgddVXGQrebZuGRclSfv1g" class="">centroid-pos-1.xyz</a><span class="Apple-converted-space"> </span>and<span class="Apple-converted-space"> </span><a href="http://centroid-vel.xyz/" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=http://centroid-vel.xyz/&source=gmail&ust=1598558051857000&usg=AFQjCNF2sfcvdEkUa7vInR25frPcX0UZfg" class="">centroid-vel.xyz</a>, I thought the<span class="Apple-converted-space"> </span><a href="http://centroid-pos-1.xyz/" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=http://centroid-pos-1.xyz/&source=gmail&ust=1598558051857000&usg=AFQjCNHyvw5fAgddVXGQrebZuGRclSfv1g" class="">centroid-pos-1.xyz</a> <span class="Apple-converted-space"> </span>is the atom positions of each replica, but what is the meaning of<span class="Apple-converted-space"> </span><a href="http://centroid-vel.xyz/" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=http://centroid-vel.xyz/&source=gmail&ust=1598558051858000&usg=AFQjCNFWHOg1jusmfrKcSG50Mi-igXr_hg" class="">centroid-vel.xyz</a>? Also, I want to see the trajectories, is this directly given in<span class="Apple-converted-space"> </span><a href="http://centroid-pos-1.xyz/" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=http://centroid-pos-1.xyz/&source=gmail&ust=1598558051858000&usg=AFQjCNHz0UbhAbkrXFzKnOdUPC8ehPdoMQ" class="">centroid-pos-1.xyz</a><span class="Apple-converted-space"> </span>or one need to use some script to transform, because from current<span class="Apple-converted-space"> </span><a href="http://centroid-pos-1.xyz/" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=http://centroid-pos-1.xyz/&source=gmail&ust=1598558051858000&usg=AFQjCNHz0UbhAbkrXFzKnOdUPC8ehPdoMQ" class="">centroid-pos-1.xyz</a><span class="Apple-converted-space"> </span>, the atoms are not quantum at all.</p><p class=""><br class=""></p><p class="">Thank you all in advance for any help.</p><p class=""><br class=""></p><p class="">Best regards,</p><p class="">Yun</p></div><div class=""><br class=""></div>--<span class="Apple-converted-space"> </span><br class="">You received this message because you are subscribed to the Google Groups "cp2k" group.<br class=""></div></blockquote></div></div></div></blockquote></div></div></blockquote></div></div></div></blockquote></div></blockquote></div></div><div dir="ltr" class=""><div class=""><blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; 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text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;"><div class="" style="letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;"><div class="" style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;">==============================</div><div class="" style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;">Thomas D. Kühne</div><div class="" style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;">Dynamics of Condensed Matter</div><div class="" style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;">Chair of Theoretical Chemistry</div><div class="" style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;">University of Paderborn</div><div class="" style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;">Warburger Str. 100</div><div class="" style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; 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text-decoration: none;" class=""><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">To view this discussion on the web visit<span class="Apple-converted-space"> </span></span><a href="https://groups.google.com/d/msgid/cp2k/A29FF3FB-D268-4509-AAC4-AFCE9A44EBA8%40gmail.com?utm_medium=email&utm_source=footer" style="font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;" class="">https://groups.google.com/d/msgid/cp2k/A29FF3FB-D268-4509-AAC4-AFCE9A44EBA8%40gmail.com</a><span style="caret-color: rgb(0, 0, 0); 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<div style="letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div style="letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div style="letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">==============================</div><div style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">Thomas D. Kühne</div><div style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">Dynamics of Condensed Matter</div><div style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">Chair of Theoretical Chemistry</div><div style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">University of Paderborn</div><div style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">Warburger Str. 100</div><div style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">D-33098 Paderborn</div><div style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">Germany</div><div style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class=""><a href="mailto:tdku...@mail.upb.de" class="">tdku...@mail.upb.de</a></div><div style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">+49/(0)5251/60-5726</div></div></div></div>
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