[QE-users] Lattice parameters at finite temperature

[Md. Jahid Hasan Sagor]

Hi,

To extract lattice parameters of Si/GaAs at finite temperature, we can
apply NPT (vc-cp) using CPMD. My question is, do we have to set the desired
finite temperature at both of &ION and &CELL card?

To me, Only  set temperature  under &ION card should be enough, as I am
thinking only ion is the physical quantities. Do you have other opinions
for this?

I tried NPT for Silicon and after 60000 steps, I have found that CELL
temperature is not converging at the set temperature under &CELL card, but
&ION temperature converged within 3000 steps.

Please advise me if I am wrong.

Thank you

Best
Md Jahid Hasan
PhD Student
Mechanical Engineering
University of Maine
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