cell opt calculation, default pressure value

David T amazing... at gmail.com
Wed Sep 7 11:12:51 UTC 2016


Dear all

Apologise for the probably silly question but according to the manual the 
default value of EXTERNAL_PRESSURE 
<https://manual.cp2k.org/cp2k-3_0-branch/CP2K_INPUT/MOTION/CELL_OPT.html#list_EXTERNAL_PRESSURE> 
would be 100bar --> ca 100 atm. 
Is it really like that or I am missing something?

The reason why I am asking is cause I would rather put it at 1bar. So I am 
worried I am doing something wrong.

Cheers
Davide
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20160907/660fc1da/attachment.htm>


More information about the CP2K-user mailing list