[QE-users] 回复： unit of dynamical matrix

[Stefano de Gironcoli]

The masses written in the dynamical matrix file are  given in  
`Ryd-based` atomic unit.

that is

mass_ryd_au  = mass_amu *  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           = 1.660538782E-27_DP  Kg

ELECTRONMASS_SI  = 9.10938215E-31_DP    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  (where \hbar = 1 in ryd_au )

stefano


On 05/10/19 11:05, 涉旭 wrote:
> What about the unit of the mass term?
> Tong Chen
> ------------------ 原始邮件 ------------------
> *发件人:* "Stefano de Gironcoli"<degironc at sissa.it>;
> *发送时间:* 2019年10月1日(星期二) 下午5:59
> *收件人:* "users"<users at lists.quantum-espresso.org>;
> *主题:* Re: [QE-users] unit of dynamical matrix
>
> Ryd/bohr^2
>
> stefano
>
>
> On 01/10/19 10:45, 涉旭 wrote:
>> Dear all,
>>     What is the unit of the dynamical matrix printed in file *.dyn* ?
>>
>> Thanks,
>>
>> Tong Chen
>>
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