[QE-users] Cell dynamics and temperature control

[Manuel Pérez Escribano]

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:

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

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

ATOMIC_SPECIES
  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,

Manuel