Thank you very much for sharing the link! Lily
On Thu, Jul 28, 2011 at 8:41 PM, Hongyi Zhao <[email protected]> wrote: > 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<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 >
