[Pw_forum] atomic mass for virtual atom

Stefano Baroni baroni at sissa.it
Sun Apr 25 14:47:23 CEST 2010

On Apr 25, 2010, at 12:17 PM, Lorenzo Paulatto wrote:

> Replying to message "[Pw_forum] atomic mass for virtual atom" from Payam  
> Norouzzadeh (25/04/10):
>> I need it to insert in input file in front of ATOMIC_SPECIES flag.
> Unless you are doing a molecular dynamics or a phonon calculation the mass  
> is not used.

and, if you do, it would not be a good idea to use the virtual-crystal approximation, but possibly for calculating long-wavelength acoustic modes.


Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

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