<div dir="ltr">Hi, <div> </div><div>Thank you for this. I guessed the order of output is not in a controlled manner but I was not sure. Thanks for your confirmation on this. On Thursday, 9 January 2014 15:23:21 UTC+2, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi the order of Wannier functions cannot be controlled. It depends on the internal numerics of library functions. This applies to different run environments (hardware, parallelization) as well as changes along MD trajectories. The association of Wannier centers to atoms/molecules is done internally always using distance criteria, never by indices. regards Juerg Hutter -------------------------------------------------------------- Juerg Hutter Phone : ++41 44 635 4491 Physical Chemistry Institute FAX : ++41 44 635 6838 University of Zurich E-mail: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="CexPbFER4rIJ" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">hut...@pci.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zurich, Switzerland --------------------------------------------------------------- -----<a href="javascript:" target="_blank" gdf-obfuscated-mailto="CexPbFER4rIJ" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> wrote: ----- To: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="CexPbFER4rIJ" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> From: JQ Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="CexPbFER4rIJ" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> Date: 12/20/2013 03:24PM Subject: [CP2K:4854] The order of Wannier orbital indices in the output files. Dear CP2K users, I have a moderate sized system which I am interested to print out the Wannier orbitals at a particular site. For example, the Wannier orbital positioned between carbon and phosphorus atoms. First, I started with an energetic calculation and print out Wannier centers. After getting the corresponding centers' indices, I can determine the interested sites and I will restart the calculation with exactly the same input files and parameters, except that asking CP2K to print out the selected cube files for the selected sites. However, I notice the indices of Wannier centers will not always be consistent as compared to the first calculation and I can't always get the orbitals I am interested in. I guess one possibility could be due to the parallel calculation on a computer cluster. The collection of wannier information may not be arranged in the same order due to the parallel processing. Or could this be the case related to the algorithm calculating the Wannier orbitals (which can't be unique)? Please find the attached files for your information (system size = 91) and the output for your reference. Input parameters like SCF and etc are for testing purpose only. Thanks. -- 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="javascript:" target="_blank" gdf-obfuscated-mailto="CexPbFER4rIJ" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp2k+uns...@googlegroups.com</a>. To post to this group, send email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="CexPbFER4rIJ" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>. Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank" onmousedown="this.href='http://groups.google.com/group/cp2k';return true;" onclick="this.href='http://groups.google.com/group/cp2k';return true;">http://groups.google.com/group/cp2k</a>. For more options, visit <a href="https://groups.google.com/groups/opt_out" target="_blank" onmousedown="this.href='https://groups.google.com/groups/opt_out';return true;" onclick="this.href='https://groups.google.com/groups/opt_out';return true;">https://groups.google.com/groups/opt_out</a>. [attachment "au24.xyz" removed by Jürg Hutter/at/UZH] [attachment "input.inp" removed by Jürg Hutter/at/UZH] [attachment "output.out" removed by Jürg Hutter/at/UZH] </blockquote></div></div>