<div dir="ltr"><font face="arial, sans-serif">Dear all,</font><div><font face="arial, sans-serif"><br></font></div><div><font face="arial, sans-serif">I'm doing CI-NEB calculations for a set of reactions on different metal surfaces. During my calculations I encountered a very bizarre behavior of the code which I haven't been able to find a reason for it.</font></div><div><font face="arial, sans-serif">The problem is: I give starting (i.xyz) and end points (f.xyz) to the CP2K to do a simple CI-NEB calculation, but in a completely random way (only happens to some reactions) the code exchanges the last two lines of the final configuration (f.xyz) and starts the calculation with wrong coordinates. It has happened also for more than two lines in some structures.</font></div><div><font face="arial, sans-serif"><br></font></div><div><font face="arial, sans-serif">For instance in the coordinates provided below, "tail f.xyz" shows this:</font></div><div><font face="arial, sans-serif"><br></font></div><div><div><font face="arial, sans-serif"> Cu 2.5607522840 3.6179848259 10.2114493134</font></div><div><font face="arial, sans-serif"> Cu 5.1090632775 3.6199416787 10.2213122857</font></div><div><font face="arial, sans-serif"> Cu 7.6670721044 3.6155408617 10.2040766974</font></div><div><font face="arial, sans-serif"> Cu 0.0000430330 7.2313188455 10.2023231891</font></div><div><font face="arial, sans-serif"> Cu 2.5586830958 7.2299962241 10.2055589609</font></div><div><font face="arial, sans-serif"> Cu 5.1117660386 7.2291476249 10.2075861138</font></div><div><font face="arial, sans-serif"> Cu 7.6675778217 7.2313677337 10.2036234566</font></div><div><font face="arial, sans-serif"> N 6.0791607429 5.3490729602 14.3227064450</font></div><div><span style="background-color: rgb(255, 255, 0);"><font face="arial, sans-serif"> C 5.1523694228 5.0243296300 14.0410514879</font></span></div><div><span style="background-color: rgb(255, 255, 0);"><font face="arial, sans-serif"> H 4.1418019657 4.6566468208 13.6463880308</font></span></div></div><div><font face="arial, sans-serif"><br></font></div><div><font face="arial, sans-serif">But once the job starts to run, CP2K exchanges the last two atoms (C and H) and starts with: </font></div><div><font face="arial, sans-serif"><br></font></div><div><div><font face="arial, sans-serif"> NEB|***************************************************************************</font></div><div><font face="arial, sans-serif"> NEB| Geometry for Replica Nr. 2 in Angstrom</font></div><div><font face="arial, sans-serif"> NEB| Cu 1.278231000 1.807692000 1.278231000</font></div></div><div><font face="arial, sans-serif">.</font></div><div><font face="arial, sans-serif">.</font></div><div><font face="arial, sans-serif">.</font></div><div><div><font face="arial, sans-serif"> NEB| Cu 5.112380330 -0.000210681 10.202471653</font></div><div><font face="arial, sans-serif"> NEB| Cu 7.667615495 -0.000585929 10.201760866</font></div><div><font face="arial, sans-serif"> NEB| Cu 0.000556842 3.615646368 10.203009475</font></div><div><font face="arial, sans-serif"> NEB| Cu 2.560752284 3.617984826 10.211449313</font></div><div><font face="arial, sans-serif"> NEB| Cu 5.109063277 3.619941679 10.221312286</font></div><div><font face="arial, sans-serif"> NEB| Cu 7.667072104 3.615540862 10.204076697</font></div><div><font face="arial, sans-serif"> NEB| Cu 0.000043033 7.231318845 10.202323189</font></div><div><font face="arial, sans-serif"> NEB| Cu 2.558683096 7.229996224 10.205558961</font></div><div><font face="arial, sans-serif"> NEB| Cu 5.111766039 7.229147625 10.207586114</font></div><div><font face="arial, sans-serif"> NEB| Cu 7.667577822 7.231367734 10.203623457</font></div><div><font face="arial, sans-serif"> NEB| N 6.079160743 5.349072960 14.322706445</font></div><div><span style="background-color: rgb(255, 255, 0);"><font face="arial, sans-serif"> NEB| H 5.152369423 5.024329630 14.041051488</font></span></div><div><span style="background-color: rgb(255, 255, 0);"><font face="arial, sans-serif"> NEB| C 4.141801966 4.656646821 13.646388031</font></span></div></div><div><font face="arial, sans-serif">.</font></div><div><font face="arial, sans-serif">.</font></div><div><font face="arial, sans-serif">.</font></div><div><font face="arial, sans-serif">This happens without any error or warning and as you can imagine, the result of this calculation would be nothing but garbage. I have provided my input file, initial and final configurations together with the required basis sets and pseudopotentials to provide a possibility of simple test run (even with one core, cause the interpolation is at the very beginning of the output file).</font></div><div><font face="arial, sans-serif"><br></font></div><div><font face="arial, sans-serif">I would be grateful if you can take a look and let me know about the possible reason. Or if you have had the same experience with other structures that would be beneficial for me to know.</font></div><div><font face="arial, sans-serif"><br></font></div><div><font face="arial, sans-serif">I have tried with different versions of CP2K (e.g. 5.1 and 7.0) and the result is the same. Also, whenever I change i.xyz to f.xyz in :</font></div><div><div><font face="arial, sans-serif"><br></font></div><div><font face="arial, sans-serif"> &TOPOLOGY</font></div><div><font face="arial, sans-serif"> COORD_FILE_FORMAT XYZ</font></div><div><font face="arial, sans-serif"> COORD_FILE_NAME i.xyz</font></div><div><font face="arial, sans-serif"> &END,</font></div></div><div><font face="arial, sans-serif"><br></font></div><div><font face="arial, sans-serif">the same exchange of lines happens to i.xyz and final replica (f.xyz) stays intact! This really baffles me a lot. </font></div><div><font face="arial, sans-serif"><br></font></div><div><font face="arial, sans-serif">Any remark or sharing of experience is highly appreciated.</font></div><div><font face="arial, sans-serif"><br></font></div><div><font face="arial, sans-serif"><br></font></div><div><font face="arial, sans-serif">Kind regards,</font></div><div><font face="arial, sans-serif"><br></font></div><div><font face="arial, sans-serif">Jacob Jensen</font></div><div><font face="arial, sans-serif"><br></font></div><div><font face="arial, sans-serif"><br></font></div><div><font face="arial, sans-serif"><br></font></div><div><br></div></div>