[CPMD-list] (no subject)

Dr.Mehmet Cakmak cakmak at gazi.edu.tr
Wed Aug 7 12:12:55 CEST 2002


Dear All,

I am a bit puzzle to calculate lattice parameter of Si.
Please see the below table. When I take bigger lattice
parameter, the energy is getting smaller and smaller. 
There should be turning point which is going to be 
theoretical lattice parameter of Si. So any idea what could
be the reason? or do i know something wrong?

 E_tot       a_lat
-------      -----
-7.14         5.0      
-7.31         5.1
-7.36         5.2
-7.39         5.3
-7.43         5.4
-7.72         5.41    
-7.73         5.42
-7.74         5.43
-7.74         5.44
-7.75         5.45
-7.78         5.5
-7.83         5.6
-7.87         5.7

	-mehmet



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