[Pw_forum] Wrong oxygen mass in example 13

[Dal Corso Andrea]

On Wed, 2010-03-10 at 17:49 +0100, Paolo Giannozzi wrote:
> On Mar 10, 2010, at 17:19 , Dan Michael Olsen Heggø wrote:
> 
> > I discovered that the oxygen mass is given as 55.847 in example 13,
> > which is in fact the mass of iron. While this doesn't affect the  
> > result, it
> > should probably be corrected :)
> 
> done, thank you
> 
> > This leads me to a (perhaps stupid) question: In what type of  
> > calculations
> > is the ionic mass used? MD and phonon calculations?
> 
> correct (not sure about phonons, though: the phonon code also reads
> masses in input data)
> 

In the phonon code the masses are as follows:
masses in input of ph.x are always used. 
If no mass is given to ph.x and the mass in pw.x is not zero this 
mass is used. If both the mass in the input of pw.x and of ph.x are zero
(or not given) the phonon uses its internally coded masses that are
decided using the name of the element.  

HTH

Andrea


> P.
> ---
> Paolo Giannozzi, Dept of Physics, University of Udine
> via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> 
> 
> 
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Andrea Dal Corso                    Tel. 0039-040-3787428
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