<div dir="ltr"><div><div><div>Hello Juerg,<br><br></div>Thanks for your reply and the info. It seems that MT is compatibale with <br>the shape of my system.<br></div><div><br></div>What would be the enough space around the drop required by MT?<br> </div><div>Based on the some advices posted already;<br><br><font><span style="font-size:10pt"><a href="https://staffmail.brighton.ac.uk/owa/redir.aspx?C=a9d89ee2e0de4f0881150b7ab0a99ad5&URL=https%3a%2f%2fgroups.google.com%2fforum%2f%23%21topic%2fcp2k%2fSQuU3N6eFZM" target="_blank">https://groups.google.com/forum/#!topic/cp2k/SQuU3N6eFZM</a></span></font><br> <br></div><div>I understood it should be about 2 times larger than the size of the drop.<br></div><div>Is it correct?<br><br></div><div>Best,<br></div><div>Rasoul<br></div></div><div class="gmail_extra"><br><br><div class="gmail_quote"> On Mon, Mar 17, 2014 at 11:04 AM, <span dir="ltr"><<a href="mailto:hut...@chem.uzh.ch" target="_blank">hut...@chem.uzh.ch</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"> Hi<br> <br> the wavelet solver requires the atoms to be centered in the<br> first unit cell. This is not the case for the MT solver (you get<br> some kind of pseudo PBC).<br> However, the wavelet solver should converge (with system size)<br> much faster.<br> A system size of molecule + 10 Angstrom should be good for the<br> wavelet solver.<br> <br> regards<br> <br> Juerg<br> <br> --------------------------------------------------------------<br> Juerg Hutter Phone : <a href="tel:%2B%2B41%2044%20635%204491" value="+41446354491">++41 44 635 4491</a><br> Institut für Chemie FAX : <a href="tel:%2B%2B41%2044%20635%206838" value="+41446356838">++41 44 635 6838</a><br> Universität Zürich E-mail: <a href="mailto:hut...@chem.uzh.ch">hut...@chem.uzh.ch</a><br> Winterthurerstrasse 190<br> CH-8057 Zürich, Switzerland<br> ---------------------------------------------------------------<br> <br> -----<a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a> wrote: -----<br> To: <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a><br> From: Rasoul Nasiri<br> Sent by: <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a><br> Date: 03/14/2014 12:32PM<br> Subject: [CP2K:5071] Fwd: Wavelet or MT solver?<br> <div><div class="h5"><br> <br> <br> Apolog x post<br> <br> <br> Dear All,<br> <br> We have been trying to simulate a nano fuel drop using attached input file and ARCHER supercomputer.<br> <br> The size of nano-droplet is about 40*45*50 A3. Even we use a box with size of 60*60*60, the following error is appeared;<br> <br> <br> the code is reporting a warning that the electronic density is non-zero at the edges of the simulation box:<br> <br> <br> *** 00:50:07 WARNING in ps_wavelet_methods:cp2k_distribution_to_z_slices ***<br> *** :: Density hits the lower boundary of the system in ***<br> *** XZ-planeps_wavelet_methods.F line 236 ***<br> <br> <br> <br> <br> *** 00:50:07 WARNING in ps_wavelet_methods:cp2k_distribution_to_z_slices ***<br> *** :: Density hits the upper boundary of the system in ***<br> *** XZ-planeps_wavelet_methods.F line 240 ***<br> <br> <br> <br> <br> *** 00:50:07 WARNING in ps_wavelet_methods:cp2k_distribution_to_z_slices ***<br> *** :: Density hits the lower boundary of the system in ***<br> *** YZ-planeps_wavelet_methods.F line 249 ***<br> <br> <br> <br> <br> *** 00:50:07 WARNING in ps_wavelet_methods:cp2k_distribution_to_z_slices ***<br> *** :: Density hits the lower boundary of the system in ***<br> *** XY-planeps_wavelet_methods.F line 261 ***<br> <br> <br> <br> <br> *** 00:50:07 WARNING in ps_wavelet_methods:cp2k_distribution_to_z_slices ***<br> *** :: Density hits the upper boundary of the system in ***<br> *** XY-planeps_wavelet_methods.F line 265 ***<br> <br> Any help is highly appreciated.<br> <br> Best,<br> Rasoul<br> <br> <br> </div></div> --<br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k%2Bun...@googlegroups.com">cp2k+uns...@googlegroups.com</a>.<br> To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>.<br> Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank">http://groups.google.com/group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" target="_blank">https://groups.google.com/d/optout</a>.<br> <br> <br> [attachment "c12-GGA-C.inp" removed by Jürg Hutter/at/UZH]<br> <span class="HOEnZb"><font color="#888888"><br> --<br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k%2Bun...@googlegroups.com">cp2k+uns...@googlegroups.com</a>.<br> To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>.<br> Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank">http://groups.google.com/group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" target="_blank">https://groups.google.com/d/optout</a>.<br> </font></span></blockquote></div><br></div>