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  • molecular dynamics NSW = 100  ! 100 steps POTIM = 1.0  ! timestep 1 fs SMASS = -3  ! Nose Hoover thermostat TEBEG = 2000 ; TEEND = 2000 ! temperature
    3 KB (483 words) - 13:18, 7 June 2019
  • thermostat. The tag SMASS specifies the Nose mass, which is a ficitional mass for the fictional coordinate of the heat bath. The choice of SMASS=1.0 should work
    10 KB (1,610 words) - 14:55, 21 June 2019
  • $i ; TEEND = $i # canonic (Nose) MD with XDATCAR updated every 10 steps SMASS = 3 ; NBLOCK = 10 ; POTIM = 3 ! mpirun -np 2 /path/to/your/vasp/executable
    8 KB (982 words) - 15:27, 11 June 2019