[CP2K-user] [CP2K:18396] NEB-CI Distances rep too large

[nat zip]

Hello CP2K users,

I am doing a fluoride ion transport NEB-CI calculation with 2x2x2 LaF3, a 
known fluoride ion conductor. The calculation runs, but the distances 
between the replicas are larger than the length of the ion transfer in 
question (the distance between the two fluoride atoms is only 2.79 Å). The 
energy differences are also very high (up to 5.5eV below).
 *******************************************************************************
 BAND TYPE                     =                                         
 CI-NEB
 BAND TYPE OPTIMIZATION        =                                           
 DIIS
 STEP NUMBER                   =                                           
   46
 NUMBER OF NEB REPLICA         =                                           
    6
 DISTANCES REP =        2.425611        3.015968        4.084716       
 3.955761
                        4.362458
 ENERGIES [au] =    -5003.850194    -5003.807430    -5003.704672   
 -5003.685870
                    -5003.696118    -5003.835012
 BAND TOTAL ENERGY [au]        =                           
-30022.53790402270897
 *******************************************************************************
Any help with this would be appreciated.

Thanks,
Kyle

-- 
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 cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/222ab3e9-c3dc-480d-b812-bc6f3e033b77n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230129/1ed90dd7/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: 9008114_i.xyz
Type: chemical/x-xyz
Size: 7493 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230129/1ed90dd7/attachment-0002.xyz>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: 9008114_neb2.out
Type: application/octet-stream
Size: 6303570 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230129/1ed90dd7/attachment-0002.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: 9008114_neb.inp
Type: chemical/x-gamess-input
Size: 2058 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230129/1ed90dd7/attachment-0001.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: 9008114_neb2-1.ener
Type: application/octet-stream
Size: 11374 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230129/1ed90dd7/attachment-0003.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: 9008114_f.xyz
Type: chemical/x-xyz
Size: 7493 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230129/1ed90dd7/attachment-0003.xyz>