Units of SMASS
Posted: Thu Feb 01, 2007 3:16 pm
Dear vasp-users
According to the VASP manual, for an MD run the SMASS parameter defines the Nose mass (for SMASS >= 0). However, the quantity is not really defined in the manual.
Is this the same quantity that Nose refers (J. Chem. Phys. 81, 511 (1984)) to as Q having dimension (energy)*(time)^2 = (mass) (length)^2 ?
What unit does vasp use for SMASS? I guess atomic mass (am) as in the mass of the POTCAR file, but what about the length? Is it (am) * (Ã…)^2 ?
Help in clarifying this issue is appreciated.
<span class='smallblacktext'>[ Edited ]</span>
According to the VASP manual, for an MD run the SMASS parameter defines the Nose mass (for SMASS >= 0). However, the quantity is not really defined in the manual.
Is this the same quantity that Nose refers (J. Chem. Phys. 81, 511 (1984)) to as Q having dimension (energy)*(time)^2 = (mass) (length)^2 ?
What unit does vasp use for SMASS? I guess atomic mass (am) as in the mass of the POTCAR file, but what about the length? Is it (am) * (Ã…)^2 ?
Help in clarifying this issue is appreciated.
<span class='smallblacktext'>[ Edited ]</span>