[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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