The masses written in the dynamical matrix file are?0?2 given in?0?2
`Ryd-based` atomic unit.
that is
mass_ryd_au?0?2 = mass_amu *?0?2 AMU_SI / ELECTRONMASS_SI * 0.5
where mass_amu in the mass of the atom in the usual atomic mass unit
(like 12 for Carbon-12 isotope)
AMU_SI?0?2?0?2?0?2?0?2?0?2?0?2?0?2?0?2?0?2?0?2 = 1.660538782E-27_DP?0?2 Kg
ELECTRONMASS_SI?0?2 = 9.10938215E-31_DP?0?2?0?2?0?2 Kg
0.5 is the mass of an electron in Ryd atomic units
as such the frequencies obtained diagonalizing the dynamical matrix are
such that
\hbar omega are given in rydberg?0?2 (where \hbar = 1 in ryd_au )
stefano
On 05/10/19 11:05, ???? wrote:
What about the unit of the mass term?
Tong Chen
------------------ ???????? ------------------
*??????:*?0?2"Stefano de Gironcoli"<[email protected]>;
*????????:*?0?22019??10??1??(??????) ????5:59
*??????:*?0?2"users"<[email protected]>;
*????:*?0?2Re: [QE-users] unit of dynamical matrix
Ryd/bohr^2
stefano
On 01/10/19 10:45, ???? wrote:
Dear all,
?0?2 ?0?2 What is the unit of the dynamical matrix printed in file *.dyn* ?
Thanks,
Tong Chen
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_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
