[ase-users] VASP NPT MD issue

[Kohulák Oto]

Dear ASE users,

I wanted to do some NpT-MD with vasp calculator. According to the vasp user guide<https://cms.mpi.univie.ac.at/wiki/index.php/MDALGO#MDALGO.3D3:_Langevin_thermostat> there is only one thermostat supporting also barostat: langevin (MDALGO = 3). To specify friction coefficients to the langevin thermostat one has to set parameter LANGEVIN_GAMMA and LANGEVIN_GAMMA_L. However these parameters are not supported in vasp ase calculator (not in branch ase/master). Am I right?

Sincerely


Otto Kohulák
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