[QE-users] vc-relax and temperature

[Zeeshan Ahmad]

Hi Sergey,

The ion_temperature flag only works with molecular dynamics, not with vc-relax which is used to find the optimum cell at 0 K. If you want temperature control and variable cell, you should use calculation = ‘vc-md’

Zeeshan


--
Zeeshan Ahmad
Postdoctoral Researcher
Pritzker School of Molecular Engineering
University of Chicago

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20210212/e424799d/attachment.html>