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
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