barostat problem NPT
Yingchun Zhang
zhangyin... at 126.com
Sun Jul 8 05:14:49 UTC 2018
Hi simin,
I usually don't run AIMD under NPT ensemble. But I remember another
thermostat should be added into the barostat section. And I recommend use
CELL_REF with slightly larger dimension, say 15 A for your case in a NPT
simulation.
BR,
Yingchun
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180707/5fa0d6d8/attachment.htm>
More information about the CP2K-user
mailing list