can atoms be fixed in NEB calculations in cp2k?
anyu... at gmail.com
anyu... at gmail.com
Thu Feb 15 10:35:45 UTC 2018
Dear all,
I want to fix some atoms in CI-NEB calculations with cp2k by using
"CONSTRAINT FIXED_ATOMS", however, the results show that the atoms I want
to fix changed there positions a lot. For example, in my input file, I want
to fix two O atoms, but the results shown they are not fixed at all. So
far, I hadn't find the solution.
Could anyone please help to see where are the errors? Thanks a lot in
advance.
Best,
Yun
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180215/eb9b4e9f/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: NEB.inp
Type: chemical/x-gamess-input
Size: 3596 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180215/eb9b4e9f/attachment.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Feb9_start.xyz
Type: chemical/x-xyz
Size: 3131 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180215/eb9b4e9f/attachment.xyz>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: NEB-pos-Replica_nr_4-1.xyz
Type: chemical/x-xyz
Size: 454194 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180215/eb9b4e9f/attachment-0001.xyz>
More information about the CP2K-user
mailing list