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  • 0 ! molecular dynamics NSW = 100 ! 100 steps POTIM = 1.0 ! timestep 1 fs SMASS = -3 ! Nose Hoover thermostat TEBEG = 2000 ; TEEND = 2000 ! temperature Gamma-point
    2 KB (446 words) - 13:46, 14 November 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
    14 KB (2,225 words) - 09:43, 14 November 2019
  • XDATCAR updated every 10 steps MDALGO = 2 ä switch to select thermostat SMASS = 3 # Nose mass ISIF = 2 # this tag selects the ensemble in combination with
    13 KB (2,357 words) - 09:44, 14 November 2019
  • #Parallelization of ab initio calculations NCORE = 2 #MD IBRION = 0 MDALGO = 2 ISIF = 2 SMASS = 1.0 TEBEG = 2000 NSW = 10000 POTIM = 3.0 #Machine learning paramters ML_FF_LMLFF
    26 KB (4,688 words) - 09:07, 14 November 2019