[QE-users] Fwd: Reagrding md problem in input file

[Jayraj Anadani]

Hello Gulshan,
In your input file, you mentioned calculation is md so probably you are
using pw.x code, where nose thermostat not present. And if you want to use
nose thermostat dynamics on ions you should use cp.x code with
calculation='cp' not md.
Best wishes

Regards
Jayraj Anadani
PhD research scholar
Sardar Patel University

On Sun, 24 Dec, 2023, 6:00 pm Gulshan Kumar, <kumargulshan at iitgn.ac.in>
wrote:

>
>
> Dear sir,
>
> I am having trouble regarding this
> 1. When I do temperature calculations, it ignores the cell
> parameters segment because I want to check how the atomic positions and
> cell parameters will be after increasing the temperature.
> 2. When I do ion_temperature = 'nose', it does not recognize the nose
> temperature.
> I appreciate your support.
> Thank you
>
> --
> Gulshan Kumar
> Ph.D. -EH
> IIT Gandhinagar
> +91 8218855757
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