<div dir="ltr"><div>Dear Juerg,</div><div>When I used a simple water molecule to calculate Mayer bond orders (RKS, NO SIC, Energy Calculation),it still does not work and I was confused.Â </div><div>Could you give me some suggestions? Can you give me a test file about calculating Mayer bond orders?<br></div><div>Many thanks for your help,</div><div>jie zhang</div><br>åœ¨ 2018å¹´6æœˆ27æ—¥æ˜ŸæœŸä¸‰ UTC+8ä¸‹åˆ4:24:05ï¼Œjie zhangå†™é“ï¼š<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr"><div>Hi everyone,</div><div><br></div><div>The minimal localized basis analysis has been implemented in the CP2K 5.1, But I have difficulties in calculating Mayer bond orders during AIMD simulation,I specified the corresponding command in the input file, but it can't output Mayer bond orders.<br></div><div><br></div><div><span style="color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,serif,EmojiFont;font-size:16px">Â the input file:Â </span><br></div><div><br></div><div><div>Â Â &PRINT</div><div>Â Â Â &MINBAS_ANALYSIS</div><div>Â Â Â Â &EACH</div><div>Â Â Â Â Â MD 10</div><div>Â Â Â Â &END EACH</div><div>Â Â Â Â ADD_LAST NUMERIC</div><div>Â Â Â Â BOND_ORDER T</div><div>Â Â Â Â FULL_ORTHOGONALIZATION T</div><div>Â Â Â Â FILENAME =bondorder.out</div><div>Â Â Â &END MINBAS_ANALYSIS Â Â </div></div><div><br></div><div><br></div><div><span style="color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,serif,EmojiFont;font-size:16px">Â the output file:</span></div><div><span style="color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,serif,EmojiFont;font-size:16px"><br></span></div><div><div><font color="#000000" face="Calibri, Helvetica, sans-serif, serif, EmojiFont"><span style="font-size:16px">Â !----------------------------<wbr>------------------------------<wbr>-------------------!</span></font></div><div><font color="#000000" face="Calibri, Helvetica, sans-serif, serif, EmojiFont"><span style="font-size:16px">Â Â Â Â Â Â Â Â Â Â Â Â Â LOCALIZED MINIMAL BASIS ANALYSIS</span></font></div><div><font color="#000000" face="Calibri, Helvetica, sans-serif, serif, EmojiFont"><span style="font-size:16px">Â Â Â Â Â Â Â Â Â W.C. Lu et al, J. Chem. Phys. 120, 2629 (2004)</span></font></div><div><font color="#000000" face="Calibri, Helvetica, sans-serif, serif, EmojiFont"><span style="font-size:16px">Â !----------------------------<wbr>------------------------------<wbr>-------------------!</span></font></div><div><font color="#000000" face="Calibri, Helvetica, sans-serif, serif, EmojiFont"><span style="font-size:16px">Â Total Number of Atomic Basis Set Functions Â : Â Â Â Â Â Â Â Â Â Â Â Â Â Â 4062</span></font></div><div><font color="#000000" face="Calibri, Helvetica, sans-serif, serif, EmojiFont"><span style="font-size:16px">Â Total Number of Minimal Basis Set Functions Â : Â Â Â Â Â Â Â Â Â Â Â Â Â Â 1424</span></font></div><div><font color="#000000" face="Calibri, Helvetica, sans-serif, serif, EmojiFont"><span style="font-size:16px">Â Total Number of Molecular Orbitals available for Spin Â 1 Â Â Â Â Â Â Â Â Â Â 406</span></font></div><div><font color="#000000" face="Calibri, Helvetica, sans-serif, serif, EmojiFont"><span style="font-size:16px">Â Total Number of Molecular Orbitals available for Spin Â 2 Â Â Â Â Â Â Â Â Â Â 406</span></font></div><div><font color="#000000" face="Calibri, Helvetica, sans-serif, serif, EmojiFont"><span style="font-size:16px">Â Localized Minimal Basis Analysis not possible</span></font></div><div><font color="#000000" face="Calibri, Helvetica, sans-serif, serif, EmojiFont"><span style="font-size:16px"><br></span></font></div><div><font color="#000000" face="Calibri, Helvetica, sans-serif, serif, EmojiFont"><span style="font-size:16px">Â !--------------------------<wbr>END OF MINBAS ANALYSIS----------------------<wbr>-------!</span></font></div><div style="color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,serif,EmojiFont;font-size:16px"><br></div></div><div><br></div><div><br></div><div>How can I solve this problem?Can you give me a test file about calculating Mayer bond orders?</div><div><br></div><div><br></div><div>Best regards</div><div><br></div></div></blockquote></div>