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
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