On 07/29/2011 05:39 AM, lily zheng wrote:
Hi,all,
Just got confused. I could not find where is the bulk modulus when I
calculate a system, for instance Diamond. only got stress tensor things.
In any case, the bulk modulus can be obtained by fitting of the
Murnaghan equation of state. Prof. Andrei have written a little
fortran code for this purpose, see here for detail:
http://www.home.uni-osnabrueck.de/apostnik/download.html
Regards
Only when we run Moledular Dynamics, this bulk modulus could show up?
any hints?
thanks
Lily
--
Hongyi Zhao <[email protected]>
Institute of Semiconductors, Chinese Academy of Sciences
GnuPG DSA: 0xD108493
