lattice vectors change wih ISIF=2
Posted: Wed Nov 08, 2006 2:03 pm
Hi,
I am performing structural relaxation (ISIF=2). My initial lattice vectors are:
7.720000 0.00000 0.00000
0.000000 7.72000 0.00000
0.000000 0.00000 27.452320
and in CONTCAR file I see :
7.7199999999999998 0.0000000000000000 0.0000000000000000
0.0000000000000000 7.7199999999999998 0.0000000000000000
0.0000000000000000 0.0000000000000000 27.4523200000000003
Of course, the difference is small, but why it happened?
thanks,
jan
I am performing structural relaxation (ISIF=2). My initial lattice vectors are:
7.720000 0.00000 0.00000
0.000000 7.72000 0.00000
0.000000 0.00000 27.452320
and in CONTCAR file I see :
7.7199999999999998 0.0000000000000000 0.0000000000000000
0.0000000000000000 7.7199999999999998 0.0000000000000000
0.0000000000000000 0.0000000000000000 27.4523200000000003
Of course, the difference is small, but why it happened?
thanks,
jan