Dear all,

I want to perform a molecular dynamics simulations at room tempertature of a crystal cell using QuantumEspresso and the cp subprogram. This is my first time running the code and my questions are very simple:

- Should I use 'cp' for the calculation or 'vc-cp'?

- How do you control the temperature? I have read that the default temperature is 300K but I do not know how to set that I want the crystal cell to move according to that temperature.

This is critical part of the input file I came up with:

  ibrav = 8,
  celldm(2) = 1.00865918765099169705,
  celldm(3) = 1.43995409001324045963,
  nat  = 20,
  ntyp = 3,
  tot_charge = 0,
  ecutwfc = 25,
  ecutrho = 200.0,

  emass = 500,
  emass_cutoff = 2.5,
  orthogonalization = 'ortho',
  electron_dynamics = 'damp',
  electron_damping = 0.1,
  electron_temperature = 'nose',
  fnosee= 1.0

 Cs  132.90  Cs.pbesol-spn-rrkjus_psl.1.0.0.UPF
 Sn 118.71   Sn.pbesol-dn-kjpaw_psl.1.0.0.UPF
 Br  79.90   Br.pbesol-dn-kjpaw_psl.1.0.0.UPF

Thank you very much and best regards,


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