[Pw_forum] vc-relax versus scf calculations on various cells

[vtmtrinh at caltech.edu]

Dear All,

I am running a test calculation on a cell with 64 Si atoms.  I first run a
series of scf calculations of different cell sizes (the atoms position
coordinates are also generated accordingly with cell dimensions by my
code).  I got the following results:

a (A)             Total E(Ry)
10.775	        -508.1653034
10.770	        -508.1653391
10.76932	-508.1653368
10.765	        -508.1653067
10.76	        -508.1652012