[Pw_forum] Cannot reach the target temperature in vc-md calculation using pwscf; and where I can find the updated velocities?

I had a quick glance at how the temperature control works in variable-cell dynamics and couldn't se anything obviously wrong. The temperature is calculated from the kinetic energy of both nuclear and cell degrees of freedom; then both nuclear and cell velocities are rescaled according to the

[Pw_forum] Cannot reach the target temperature in vc-md calculation using pwscf; and where I can find the updated velocities?

Dear Tian, I'm experiencing the same problem, also in 5.0.2. I think that the default choice of the cell mass is not appropriate. The kinetic energy of the cell d.o.f. is added to the ions kinetic energy, then velocities are rescaled. If ionic temperature is always smaller than tempw, it

[Pw_forum] Cannot reach the target temperature in vc-md calculation using pwscf; and where I can find the updated velocities?

On Nov 30, 2012, at 20:04 , Alexey Akimov wrote: > If i remember it correctly there was an issue (bug) with QE v.4.* > regarding temperature control with vc-md. I once found it somewhere > in the QE archive. The problem was supposed to be fixed in v.5. > Also the temperature should be

[Pw_forum] Cannot reach the target temperature in vc-md calculation using pwscf; and where I can find the updated velocities?

Thanks. I want to use vc-md, because it is NPT enemble. I would like to see the cell response to temperatures, e.g. . I did not find any explicit comment about the bug of temperature control. But I did see one recent message saying a very similar problem. So at this point, I am not sure whether