[Pw_forum] choosing ecutwfc through vc-rx
Mehrnaz Anvari
anvari_meh at physics.iust.ac.ir
Sun May 31 04:52:40 CEST 2009
Dear all
I have some fundamental questions.
1.If I want to achieve the equilibirium value of lattice paramrters (such
as a, c,...) is it possible to replace bulk modulues calculations with
vc-rx?
2.when I use vc-rx for my material most of the time after 300 stpes the
stress becomes approximately zero(-0.6-0.6) but energy doesn't converge. I
don't pay attention just use the cell parameters & atomic positions to do
scf calculations. I tried to achieve convergency in scf calculation with
changing ecutwf & k-points. Now I think it couldn't be true & I have to
optimize my ecutwfc during vc-rx calculation (Is it true?) what about
k-point ,where could I optimize it?
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