[CP2K-user] Fixed atoms moving
ASSIDUO Network
lenardc... at gmail.com
Mon Feb 8 10:22:22 UTC 2021
Hi there. I am trying to perform a geometry optimization on six slabs of Au
(111), specifically keep the bottom 3 layers fixed. Unfortunately, the X
and Y positions of the atoms are still moving and that's simply just not
what I want. I have included the input and XYZ file. Do you have any advice
on how to fix this?
Kind regards,
Lenard
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210208/9d91bee2/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: gold.inp
Type: chemical/x-gamess-input
Size: 4531 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210208/9d91bee2/attachment.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: GOLD_GEO_OPT-pos-1.xyz
Type: chemical/x-xyz
Size: 1609 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210208/9d91bee2/attachment.xyz>
More information about the CP2K-user
mailing list