Dear,
In themo_pw.x input
the range of temp tmin=1 tmax=800 , works by default.
but, if you want to add temp. in the input file use
*ntemp =* (by changing its number)
Shiferaw,
On Wed, Feb 19, 2020 at 7:53 AM Pooja Vyas
wrote:
> Dear users,
> I want to calculate phonon dos for different
Dear QE users,
Greetings! I’m a beginner of this program and I expected to use QE to find
kinetic information of reactions in adsorption processes. Specifically, I’m
trying to reproduce the PES of a published case
CH* + * -> C* + H*
where * refers to active site on the Ni(111) surface
So far,
Dear Sidney,
i hope it's okay to self-advertise here:
I've created a graphical editor that tries to combine the ease-of-use of
avogadro with more intuitive treatment of periodic calculations:
https://github.com/sgsaenger/vipster/releases
It's still in beta, but supports most features of PWScf
On 02/03/2020 12:38, 劉芸瑄 wrote:
Dear Chris
Thank you for your advice. Because the operation system I used is
windows. So it seems to be a little complicated to install ASE or
molsimplify. But I will try to install them anyway. If anyone had
installed them on windows before. Could you please
Dear Chris
Thank you for your advice. Because the operation system I used is
windows. So it seems to be a little complicated to install ASE or
molsimplify. But I will try to install them anyway. If anyone had
installed them on windows before. Could you please share the tip with me ?
I would
