[CP2K-user] Very strange behavior of CI-NEB calculations

[Jacob Jensen]

Dear all,

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.
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.

For instance in the coordinates provided below, "tail f.xyz" shows this:

 Cu         2.5607522840        3.6179848259       10.2114493134
 Cu         5.1090632775        3.6199416787       10.2213122857
 Cu         7.6670721044        3.6155408617       10.2040766974
 Cu         0.0000430330        7.2313188455       10.2023231891
 Cu         2.5586830958        7.2299962241       10.2055589609
 Cu         5.1117660386        7.2291476249       10.2075861138
 Cu         7.6675778217        7.2313677337       10.2036234566
  N         6.0791607429        5.3490729602       14.3227064450
  C         5.1523694228        5.0243296300       14.0410514879
  H         4.1418019657        4.6566468208       13.6463880308

But once the job starts to run, CP2K exchanges the last two atoms (C and H) 
and starts with: 

 NEB|***************************************************************************
 NEB| Geometry for Replica Nr. 2 in Angstrom
 NEB|         Cu         1.278231000    1.807692000    1.278231000
.
.
.
 NEB|         Cu         5.112380330   -0.000210681   10.202471653
 NEB|         Cu         7.667615495   -0.000585929   10.201760866
 NEB|         Cu         0.000556842    3.615646368   10.203009475
 NEB|         Cu         2.560752284    3.617984826   10.211449313
 NEB|         Cu         5.109063277    3.619941679   10.221312286
 NEB|         Cu         7.667072104    3.615540862   10.204076697
 NEB|         Cu         0.000043033    7.231318845   10.202323189
 NEB|         Cu         2.558683096    7.229996224   10.205558961
 NEB|         Cu         5.111766039    7.229147625   10.207586114
 NEB|         Cu         7.667577822    7.231367734   10.203623457
 NEB|          N         6.079160743    5.349072960   14.322706445
 NEB|          H         5.152369423    5.024329630   14.041051488
 NEB|          C         4.141801966    4.656646821   13.646388031
.
.
.
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).

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.

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 :

 &TOPOLOGY
                        COORD_FILE_FORMAT XYZ
                        COORD_FILE_NAME i.xyz
 &END,

the same exchange of lines happens to i.xyz and final replica (f.xyz) stays 
intact! This really baffles me a lot. 

Any remark or sharing of experience is highly appreciated.


Kind regards,

Jacob Jensen




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