[Pw_forum] help: free energy
baroni at sissa.it
Thu Aug 24 14:46:12 CEST 2006
Because it is included in the various conversion constants (cm^-1->eV-
>cal, etc.) If it was not, it would be weird to measure energy (or
even frequencies!) in cm^-1.
Please, take the time to think by yourself to the small code and make
sure you understand each and every line, particularly the only non
obvious (but trivial nevertheless) ones concering units. It took me
some time to figure out the value of all the constants, so do not
feel too bad if it will aslo take some time to you!
Take care - Stefano
On Aug 24, 2006, at 10:52 AM, hailin yu wrote:
> Dear Stefano B.,
> Thank you for you reply. I have run the code (which you give
> me in the attach) onto my date and the results are well good
> agreement with your paper (PRB,57,10421(1998)).
> But I am still confused about the code. In the Equ(1)(PRB,
> 57,10421(1998)), there is "h" in the
> ln[2sinh(h*omega/kB*T)] part. But I did't find "h" appear in the
> code. So can you tell me why "h"
> did't appear in the code.
> Thank you very much!
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Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center -
[+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)
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