Search results

1.0  ! timestep 1 fs SMASS = -3  ! Nose Hoover thermostat TEBEG = 2000 ; TEEND = 2000 ! temperature Gamma-point only 0 Monkhorst Pack 1 1 1 0 0 0 An example...

function coefficients written out TEBEG = $i # starting temperature for MD TEEND = $i # end temperature for MD # canonic (Nose) MD with XDATCAR updated every...