[CP2K-user] [CP2K:20807] Structure falls apart during optimization

[Tian-Ning Chen]

Dear CP2K experts

 I am trying to perform geometry optimization by fixing some atoms of 
adsorbate and zeolite. The optimized structure will be used as initial 
guess for dimer calculation. At step 7 of geometry optimization, the 
structure falls apart. 

[image: Screenshot 2024-10-23 220658.png][image: Screenshot 2024-10-23 
220730.png]

Part of my inputs are
...
&CG MAX_STEEP_STEPS 0 &LINE_SEARCH TYPE 2PNT &2PNT MAX_ALLOWED_STEP 0.2 
&END &END LINE_SEARCH &END CG

...
&KPOINTS SCHEME MONKHORST-PACK 2 2 1 SYMMETRY F FULL_GRID T 
PARALLEL_GROUP_SIZE 0 &END KPOINTS &SCF MAX_SCF 1000 EPS_SCF 
9.9999999999999995E-07 SCF_GUESS RESTART &OT F MINIMIZER CG PRECONDITIONER 
FULL_ALL ENERGY_GAP 1.0000000000000000E-03 &END OT &DIAGONALIZATION T 
ALGORITHM STANDARD &END DIAGONALIZATION &OUTER_SCF T EPS_SCF 
9.9999999999999995E-07 MAX_SCF 50 &END OUTER_SCF &END SCF &QS EPS_DEFAULT 
1.0000000000000000E-10 EXTRAPOLATION USE_GUESS METHOD GPW &END QS 



Recently I switch from Gamma point to KPOINTS with "MONKHORST-PACK 2 2 1" 
to improve the accuracy of force evaluation, this issue happens since then. Input 
and output files are attached. I am at entry level of CP2K. Much 
appreciation if you can provide thoughts about this issue.

Thank you,

Tian-Ning Chen

-- 
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 visit https://groups.google.com/d/msgid/cp2k/440ec58c-2f11-4981-a4e8-01befa6b23fan%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20241023/e75fed14/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: out
Type: application/octet-stream
Size: 661027 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20241023/e75fed14/attachment-0002.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Screenshot 2024-10-23 220730.png
Type: image/png
Size: 19045 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20241023/e75fed14/attachment-0002.png>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: pos-1.xyz
Type: chemical/x-xyz
Size: 108552 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20241023/e75fed14/attachment-0002.xyz>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Screenshot 2024-10-23 220658.png
Type: image/png
Size: 19863 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20241023/e75fed14/attachment-0003.png>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: initial_structure.xyz
Type: chemical/x-xyz
Size: 16581 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20241023/e75fed14/attachment-0003.xyz>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: input
Type: application/octet-stream
Size: 3469 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20241023/e75fed14/attachment-0003.obj>